127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6506.529299028688
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  H      -4.379910     -1.394794      5.579211
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6506.745280072131
  N      -2.573379     -3.612524      2.609692
  C      -1.606100     -4.643383      2.308378
  C      -1.902417     -5.971965      3.046677
  N      -3.322785     -6.115081      3.394820
  C      -4.115419     -6.361028      2.182549
  C      -5.584295     -5.999033      2.390012
  N      -5.765268     -4.607831      2.818224
  Mo     -4.104521     -4.115237      4.039816
  N      -3.778450     -5.109653      5.827646
  C      -3.962519     -6.539422      5.775336
  C      -3.526282     -7.167853      4.408137
  H      -5.032618     -6.748445      5.921279
  H      -3.444420     -7.046677      6.594118
  H      -4.306614     -7.854467      4.072072
  H      -2.612707     -7.756063      4.530501
  H      -6.113526     -6.194831      1.444887
  H      -5.985202     -6.695343      3.145523
  H      -3.713387     -5.708047      1.412292
  H      -4.036071     -7.404216      1.848015
  H      -0.584461     -4.322068      2.603947
  H      -1.565825     -4.833988      1.229661
  H      -1.328073     -5.972726      3.973283
  H      -1.561867     -6.815089      2.430684
  C      -0.964683      2.703346      2.200285
  C      -2.370117      2.832103      1.618086
  C      -3.464800      2.571193      2.648125
  O      -3.461584      1.193518      3.158591
  C      -4.084881      0.267971      2.405031
  O      -4.665993      0.538518      1.361264
  N      -4.123315     -0.970125      2.999275
  C      -4.246688     -2.110998      2.114165
  C      -2.932301     -2.679246      1.531985
  C      -3.282946     -3.310303      0.138250
  C      -2.144866     -3.297230     -0.886677
  C      -1.784050     -1.856606     -1.264977
  C      -1.973025     -0.912545     -0.068350
  C      -1.798223     -1.645337      1.263529
  C      -8.798561     -2.043869     11.439831
  C      -8.935833     -2.502119      9.987834
  C      -7.619314     -3.076783      9.475771
  O      -7.834358     -3.640809      8.140198
  C      -6.897595     -3.638490      7.220791
  O      -5.751469     -3.188467      7.326667
  N      -7.381810     -4.159440      6.054224
  C      -6.624665     -4.769284      4.990455
  C      -7.033244     -4.406602      3.548614
  C      -8.239584     -5.263299      3.082625
  C      -8.844275     -4.723218      1.788028
  C      -9.568030     -3.397021      2.052450
  C      -8.983430     -2.703693      3.288624
  C      -7.468312     -2.911485      3.421394
  C      -2.388217      3.515933      7.090546
  C      -3.197813      2.279636      6.701747
  C      -2.300769      1.182568      6.135003
  O      -3.085314      0.006409      5.811398
  C      -2.328547     -1.059904      5.270517
  O      -1.424907     -0.866224      4.426274
  N      -2.695472     -2.207013      5.814880
  C      -2.118597     -3.469294      5.473594
  C      -2.524659     -4.611098      6.441696
  C      -2.793204     -4.111018      7.892025
  C      -1.492074     -3.845649      8.649289
  C      -0.737617     -5.151210      8.942547
  C      -1.129995     -6.232345      7.933770
  C      -1.341768     -5.628588      6.540814
  H      -0.799076      3.460482      2.963014
  H      -0.224981      2.831705      1.414780
  H      -0.825508      1.715741      2.654647
  H      -2.508438      2.135660      0.786612
  H      -2.523651      3.846425      1.245339
  H      -4.456211      2.752020      2.222870
  H      -3.318591      3.165529      3.552455
  H      -3.319480     -1.202688      3.569706
  H      -4.997494     -1.877549      1.333527
  H      -4.533840     -3.012898      2.693115
  H      -3.673422     -4.322252      0.283005
  H      -4.109733     -2.729419     -0.283469
  H      -2.467008     -3.844739     -1.773406
  H      -1.268565     -3.805451     -0.480802
  H      -0.747529     -1.824097     -1.599644
  H      -2.415781     -1.514565     -2.084597
  H      -2.974273     -0.466501     -0.074213
  H      -1.253300     -0.094155     -0.116604
  H      -0.845066     -2.184304      1.266661
  H      -1.728996     -0.927335      2.093112
  H      -8.032504     -1.276903     11.531065
  H      -8.536653     -2.881696     12.080481
  H      -9.746729     -1.632471     11.774163
  H      -9.232413     -1.667566      9.348125
  H      -9.697446     -3.279771      9.913539
  H      -7.279585     -3.902554     10.109218
  H      -6.820871     -2.328932      9.403560
  H      -8.332512     -4.478189      6.172232
  H      -6.703111     -5.862098      5.109277
  H      -5.568919     -4.413302      5.027979
  H      -7.950780     -6.305119      2.954459
  H      -8.992050     -5.238193      3.874209
  H      -9.536774     -5.453776      1.372127
  H      -8.031085     -4.576630      1.070732
  H      -9.466685     -2.744296      1.185152
  H     -10.630445     -3.571201      2.220305
  H      -9.459171     -3.070257      4.201218
  H      -9.172472     -1.628173      3.242524
  H      -7.143203     -2.336968      4.295439
  H      -6.975204     -2.473607      2.537945
  H      -3.061615      4.277831      7.474092
  H      -1.860041      3.913245      6.227698
  H      -1.664490      3.264779      7.861824
  H      -3.722075      1.870119      7.570472
  H      -3.950565      2.520710      5.943551
  H      -1.539740      0.876834      6.865377
  H      -1.792891      1.505163      5.219903
  H      -3.714813     -2.428741      5.522171
  H      -1.016856     -3.361954      5.342827
  H      -2.504986     -3.900343      4.505055
  H      -3.402301     -3.200057      7.859197
  H      -3.391275     -4.864830      8.411402
  H      -0.890950     -3.165826      8.030734
  H      -1.717836     -3.316342      9.575848
  H      -0.973423     -5.497432      9.948344
  H       0.335038     -4.964002      8.893343
  H      -2.045131     -6.733383      8.254676
  H      -0.342644     -6.984446      7.871843
  H      -1.479060     -6.440937      5.827677
  H      -0.421421     -5.106508      6.255844
  N      -4.322064     -2.274378      5.076597
  H      -4.431688     -1.387630      5.571254
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6506.862168407609
  N      -2.588515     -3.601796      2.611106
  C      -1.612206     -4.625385      2.305745
  C      -1.893791     -5.953283      3.044669
  N      -3.315389     -6.106410      3.396273
  C      -4.109477     -6.361953      2.182009
  C      -5.576285     -6.014297      2.396579
  N      -5.760497     -4.622690      2.829510
  Mo     -4.106164     -4.107178      4.049535
  N      -3.762045     -5.107273      5.834549
  C      -3.946253     -6.539181      5.778675
  C      -3.512450     -7.163017      4.411369
  H      -5.015754     -6.752599      5.928748
  H      -3.422933     -7.046984      6.596380
  H      -4.291484     -7.852779      4.072830
  H      -2.593387     -7.747377      4.527828
  H      -6.108308     -6.213304      1.451453
  H      -5.970276     -6.719535      3.150066
  H      -3.712932     -5.706468      1.407691
  H      -4.019514     -7.407037      1.849233
  H      -0.591126     -4.296503      2.593850
  H      -1.578415     -4.816201      1.225256
  H      -1.318230     -5.950554      3.971766
  H      -1.548697     -6.797808      2.429920
  C      -1.019315      2.739208      2.168374
  C      -2.423303      2.867530      1.578704
  C      -3.522139      2.603426      2.601348
  O      -3.510450      1.228037      3.103152
  C      -4.127001      0.297918      2.345124
  O      -4.716381      0.557690      1.299376
  N      -4.145969     -0.933778      2.957739
  C      -4.266415     -2.096820      2.102403
  C      -2.950895     -2.672633      1.525593
  C      -3.297747     -3.317323      0.137070
  C      -2.155635     -3.309573     -0.883931
  C      -1.792885     -1.869312     -1.270720
  C      -1.986583     -0.915747     -0.079460
  C      -1.816381     -1.642030      1.257814
  C      -8.888202     -2.054947     11.436957
  C      -9.018780     -2.525333      9.987116
  C      -7.698686     -3.091579      9.481494
  O      -7.909587     -3.663011      8.153085
  C      -6.947272     -3.645308      7.242824
  O      -5.816434     -3.179484      7.383938
  N      -7.408533     -4.174766      6.065563
  C      -6.633185     -4.776409      5.005063
  C      -7.031993     -4.417478      3.558447
  C      -8.234156     -5.272001      3.084045
  C      -8.827959     -4.726696      1.785532
  C      -9.547237     -3.394003      2.046922
  C      -8.967269     -2.701974      3.288638
  C      -7.453797     -2.919351      3.428779
  C      -2.267795      3.533398      7.091507
  C      -3.085124      2.298671      6.711570
  C      -2.193038      1.190483      6.166671
  O      -2.992574      0.023923      5.854561
  C      -2.251828     -1.052055      5.326821
  O      -1.347754     -0.869659      4.484952
  N      -2.647914     -2.203366      5.863608
  C      -2.091146     -3.465665      5.498963
  C      -2.503420     -4.616888      6.454871
  C      -2.774485     -4.129106      7.905898
  C      -1.472971     -3.874990      8.668498
  C      -0.723216     -5.188098      8.951680
  C      -1.117703     -6.259956      7.930847
  C      -1.324350     -5.642628      6.542821
  H      -0.856996      3.496944      2.936648
  H      -0.271105      2.870256      1.386288
  H      -0.880357      1.750315      2.622447
  H      -2.556343      2.171468      0.743671
  H      -2.577491      3.884154      1.203299
  H      -4.513650      2.784406      2.173015
  H      -3.380579      3.195336      3.511171
  H      -3.337934     -1.133257      3.537471
  H      -5.017072     -1.882492      1.322105
  H      -4.549911     -2.997366      2.686803
  H      -3.686700     -4.330353      0.287730
  H      -4.126296     -2.741660     -0.292586
  H      -2.473394     -3.866352     -1.770054
  H      -1.278221     -3.816196     -0.471908
  H      -0.752261     -1.838783     -1.603462
  H      -2.421338     -1.533130     -2.099473
  H      -2.988579     -0.468912     -0.093787
  H      -1.266409     -0.094442     -0.131584
  H      -0.861694     -2.182823      1.266299
  H      -1.749743     -0.922749      2.085920
  H      -8.126716     -1.278335     11.525475
  H      -8.618704     -2.887639     12.087464
  H      -9.842192     -1.647397     11.770917
  H      -9.321907     -1.695842      9.340050
  H      -9.777575     -3.310038      9.915745
  H      -7.351164     -3.911120     10.121980
  H      -6.906580     -2.336092      9.405562
  H      -8.358496     -4.510865      6.168845
  H      -6.696666     -5.870415      5.122658
  H      -5.582408     -4.412576      5.053144
  H      -7.946641     -6.317248      2.957342
  H      -8.994025     -5.246745      3.872473
  H      -9.521739     -5.455828      1.361038
  H      -8.008226     -4.583640      1.071839
  H      -9.436571     -2.739807      1.178116
  H     -10.615523     -3.562679      2.204463
  H      -9.453433     -3.066818      4.199629
  H      -9.152649     -1.623640      3.242483
  H      -7.122650     -2.347568      4.303597
  H      -6.952940     -2.489669      2.546982
  H      -2.936683      4.310819      7.461325
  H      -1.727125      3.917259      6.225514
  H      -1.548690      3.286802      7.873663
  H      -3.622525      1.905307      7.582363
  H      -3.829602      2.539187      5.941588
  H      -1.436907      0.886510      6.905599
  H      -1.677262      1.500167      5.249436
  H      -3.697065     -2.450216      5.564111
  H      -0.993667     -3.369732      5.362833
  H      -2.482988     -3.888554      4.523228
  H      -3.381844     -3.217614      7.877214
  H      -3.377431     -4.888018      8.417305
  H      -0.864693     -3.192069      8.058194
  H      -1.697151     -3.350643      9.601359
  H      -0.962517     -5.543543      9.956968
  H       0.353977     -5.006763      8.908228
  H      -2.037803     -6.760472      8.247207
  H      -0.333882     -7.019703      7.864950
  H      -1.463699     -6.449012      5.820261
  H      -0.399229     -5.122860      6.262530
  N      -4.356166     -2.285491      5.074004
  H      -4.506029     -1.391783      5.550322
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6506.945695326533
  N      -2.607863     -3.598288      2.608146
  C      -1.624364     -4.615811      2.297155
  C      -1.891427     -5.942450      3.036286
  N      -3.313391     -6.102966      3.392856
  C      -4.110718     -6.367667      2.178207
  C      -5.574439     -6.031102      2.402523
  N      -5.757237     -4.639074      2.840377
  Mo     -4.108579     -4.101759      4.055393
  N      -3.743622     -5.105090      5.836985
  C      -3.931052     -6.539028      5.778864
  C      -3.503392     -7.161287      4.411860
  H      -4.999796     -6.754722      5.935407
  H      -3.402310     -7.046755      6.595086
  H      -4.282236     -7.853395      4.073013
  H      -2.579521     -7.742304      4.520981
  H      -6.111611     -6.231752      1.458885
  H      -5.962766     -6.743741      3.154095
  H      -3.719128     -5.711561      1.399303
  H      -4.011637     -7.414506      1.848344
  H      -0.603246     -4.280433      2.575759
  H      -1.599710     -4.805941      1.215240
  H      -1.313939     -5.937568      3.963317
  H      -1.544272     -6.788846      2.422671
  C      -1.040601      2.747422      2.165085
  C      -2.441178      2.882570      1.566006
  C      -3.547198      2.623623      2.580398
  O      -3.535670      1.250927      3.076576
  C      -4.150943      0.322457      2.311390
  O      -4.742653      0.578804      1.264870
  N      -4.158818     -0.905912      2.934004
  C      -4.282480     -2.080053      2.094808
  C      -2.969098     -2.666457      1.519317
  C      -3.314380     -3.316143      0.133139
  C      -2.168244     -3.313052     -0.883728
  C      -1.796575     -1.873029     -1.270567
  C      -1.990297     -0.915820     -0.079657
  C      -1.828522     -1.643802      1.258736
  C      -8.928457     -2.056079     11.441082
  C      -9.065649     -2.538090      9.994905
  C      -7.749226     -3.104062      9.485324
  O      -7.968812     -3.681531      8.165333
  C      -6.985153     -3.652076      7.259656
  O      -5.866909     -3.177686      7.428990
  N      -7.433235     -4.186193      6.076401
  C      -6.644034     -4.781285      5.019347
  C      -7.032083     -4.425259      3.568056
  C      -8.231370     -5.274679      3.084734
  C      -8.812700     -4.722933      1.782538
  C      -9.524481     -3.382767      2.041282
  C      -8.948445     -2.693675      3.288679
  C      -7.437558     -2.923284      3.436288
  C      -2.235042      3.551609      7.066703
  C      -3.038150      2.302677      6.701032
  C      -2.134029      1.199408      6.172432
  O      -2.929172      0.028451      5.877127
  C      -2.191212     -1.047672      5.362902
  O      -1.291071     -0.870552      4.518143
  N      -2.606289     -2.196872      5.899066
  C      -2.063774     -3.459223      5.519420
  C      -2.481489     -4.619563      6.465033
  C      -2.759857     -4.143755      7.915278
  C      -1.460643     -3.896945      8.685495
  C      -0.713282     -5.215200      8.961558
  C      -1.105245     -6.279673      7.929515
  C      -1.305254     -5.651455      6.545308
  H      -0.878133      3.505611      2.937375
  H      -0.282272      2.875289      1.388041
  H      -0.908068      1.757566      2.620867
  H      -2.571872      2.186311      0.728683
  H      -2.589035      3.901003      1.185262
  H      -4.536838      2.809975      2.147046
  H      -3.408292      3.215907      3.492430
  H      -3.349051     -1.079960      3.524954
  H      -5.034041     -1.874601      1.317690
  H      -4.568662     -2.979028      2.678129
  H      -3.706465     -4.328937      0.284056
  H      -4.141919     -2.740055     -0.301380
  H      -2.483781     -3.872508     -1.771941
  H      -1.292279     -3.824471     -0.469244
  H      -0.752278     -1.847754     -1.601054
  H      -2.419375     -1.535275     -2.106376
  H      -2.990555     -0.463137     -0.100521
  H      -1.266059     -0.095190     -0.131271
  H      -0.875434     -2.191023      1.269602
  H      -1.760415     -0.928446      2.089793
  H      -8.166782     -1.274755     11.521114
  H      -8.651459     -2.884245     12.099419
  H      -9.882518     -1.646756     11.782124
  H      -9.375157     -1.712136      9.343039
  H      -9.827093     -3.324388      9.932287
  H      -7.394158     -3.918843     10.130685
  H      -6.959661     -2.345830      9.400856
  H      -8.381809     -4.536010      6.168555
  H      -6.693173     -5.876237      5.136355
  H      -5.598434     -4.411559      5.079524
  H      -7.947391     -6.323554      2.960132
  H      -8.998732     -5.247832      3.869208
  H      -9.508733     -5.448481      1.348979
  H      -7.986372     -4.584975      1.072779
  H      -9.403082     -2.727425      1.171639
  H     -10.598369     -3.543704      2.187472
  H      -9.445937     -3.056056      4.197191
  H      -9.128691     -1.612687      3.242920
  H      -7.098449     -2.355740      4.311601
  H      -6.928493     -2.502948      2.556009
  H      -2.911074      4.331551      7.426575
  H      -1.694846      3.932140      6.194947
  H      -1.511193      3.324338      7.854573
  H      -3.574924      1.916005      7.577360
  H      -3.785247      2.527780      5.926670
  H      -1.374123      0.912178      6.916496
  H      -1.619766      1.505767      5.251308
  H      -3.677748     -2.473485      5.593555
  H      -0.969876     -3.373953      5.377171
  H      -2.457834     -3.876157      4.538697
  H      -3.367979     -3.233146      7.888012
  H      -3.366265     -4.908754      8.418135
  H      -0.845686     -3.210375      8.084379
  H      -1.686271     -3.377403      9.623233
  H      -0.957090     -5.579126      9.965690
  H       0.367560     -5.037741      8.925974
  H      -2.029535     -6.780733      8.240532
  H      -0.324036     -7.045600      7.862726
  H      -1.443358     -6.452982      5.814488
  H      -0.376195     -5.132933      6.270532
  N      -4.389913     -2.306296      5.055163
  H      -4.583243     -1.406631      5.504325
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.006211900948
  N      -2.627736     -3.595493      2.606515
  C      -1.637329     -4.606509      2.289016
  C      -1.889335     -5.932496      3.027587
  N      -3.311098     -6.100181      3.388952
  C      -4.112363     -6.372832      2.175051
  C      -5.573018     -6.046314      2.411847
  N      -5.752306     -4.654867      2.856268
  Mo     -4.108324     -4.095695      4.062850
  N      -3.721150     -5.103845      5.838633
  C      -3.914430     -6.538927      5.777740
  C      -3.494245     -7.160075      4.411167
  H      -4.982515     -6.755070      5.941307
  H      -3.381000     -7.047313      6.591978
  H      -4.273172     -7.853711      4.072165
  H      -2.566216     -7.738017      4.512355
  H      -6.117485     -6.246680      1.470971
  H      -5.955599     -6.765950      3.161225
  H      -3.726313     -5.716186      1.391779
  H      -4.004602     -7.420776      1.847687
  H      -0.616134     -4.264362      2.557118
  H      -1.622957     -4.794978      1.205912
  H      -1.310068     -5.926524      3.954563
  H      -1.540403     -6.780126      2.414666
  C      -1.071914      2.769847      2.151764
  C      -2.469068      2.904763      1.542980
  C      -3.581505      2.649177      2.549931
  O      -3.565593      1.280277      3.045605
  C      -4.177112      0.348823      2.277343
  O      -4.771876      0.597610      1.231170
  N      -4.170414     -0.875633      2.910716
  C      -4.296336     -2.059450      2.088117
  C      -2.985886     -2.658488      1.514960
  C      -3.330277     -3.312125      0.131332
  C      -2.180353     -3.314999     -0.881475
  C      -1.797400     -1.876035     -1.267395
  C      -1.989334     -0.915593     -0.076765
  C      -1.837401     -1.645693      1.262223
  C      -8.977378     -2.061536     11.444054
  C      -9.118129     -2.554579     10.001540
  C      -7.803821     -3.119354      9.489618
  O      -8.028531     -3.702404      8.176398
  C      -7.024129     -3.660799      7.277275
  O      -5.917702     -3.178422      7.473243
  N      -7.458865     -4.198365      6.089435
  C      -6.654473     -4.785357      5.037122
  C      -7.030742     -4.430953      3.581710
  C      -8.227609     -5.273849      3.088007
  C      -8.795664     -4.714790      1.782597
  C      -9.498922     -3.367486      2.039389
  C      -8.927320     -2.682797      3.292853
  C      -7.419691     -2.925101      3.448579
  C      -2.195581      3.570114      7.031170
  C      -2.986004      2.308336      6.680945
  C      -2.070936      1.204696      6.177704
  O      -2.862095      0.029600      5.899188
  C      -2.125536     -1.050640      5.404770
  O      -1.221969     -0.882618      4.562641
  N      -2.563038     -2.193675      5.938132
  C      -2.032126     -3.454639      5.544825
  C      -2.457044     -4.625065      6.477206
  C      -2.745095     -4.164308      7.927252
  C      -1.449643     -3.927139      8.707405
  C      -0.705789     -5.251105      8.974221
  C      -1.093940     -6.305591      7.928431
  C      -1.285124     -5.663735      6.549261
  H      -0.912410      3.530596      2.925651
  H      -0.304386      2.895424      1.380155
  H      -0.941943      1.780916      2.611755
  H      -2.594520      2.205796      0.705450
  H      -2.614078      3.922759      1.154070
  H      -4.569576      2.836107      2.110957
  H      -3.448164      3.245654      3.461710
  H      -3.360809     -1.021569      3.512305
  H      -5.048148     -1.862051      1.312620
  H      -4.586955     -2.956664      2.669928
  H      -3.727220     -4.323883      0.282375
  H      -4.155735     -2.734287     -0.307584
  H      -2.494259     -3.875894     -1.771673
  H      -1.306950     -3.832644     -0.465261
  H      -0.750077     -1.857720     -1.595623
  H      -2.413609     -1.535434     -2.109560
  H      -2.986790     -0.455394     -0.104257
  H      -1.259924     -0.097287     -0.127621
  H      -0.887232     -2.200669      1.274938
  H      -1.766609     -0.934792      2.096530
  H      -8.216698     -1.275480     11.517163
  H      -8.693414     -2.884506     12.109952
  H      -9.931661     -1.651426     11.790692
  H      -9.433431     -1.732354      9.345092
  H      -9.881432     -3.342295      9.946088
  H      -7.441994     -3.928927     10.140282
  H      -7.017388     -2.357849      9.399574
  H      -8.404882     -4.561855      6.170162
  H      -6.688630     -5.881280      5.152446
  H      -5.613607     -4.409611      5.111412
  H      -7.947823     -6.325942      2.965514
  H      -9.002683     -5.245569      3.867538
  H      -9.493864     -5.435329      1.339248
  H      -7.962838     -4.581999      1.077339
  H      -9.366268     -2.710887      1.169887
  H     -10.577752     -3.520093      2.173462
  H      -9.436614     -3.043001      4.197746
  H      -9.102199     -1.599540      3.248204
  H      -7.072483     -2.362868      4.324560
  H      -6.902359     -2.513691      2.570082
  H      -2.877727      4.355570      7.373868
  H      -1.650195      3.941882      6.155712
  H      -1.472527      3.363728      7.828757
  H      -3.528188      1.934097      7.561035
  H      -3.730325      2.517169      5.897731
  H      -1.312470      0.935533      6.931730
  H      -1.551751      1.502672      5.255069
  H      -3.656032     -2.496268      5.618503
  H      -0.940888     -3.380588      5.397024
  H      -2.427497     -3.863228      4.557650
  H      -3.353724     -3.254222      7.902421
  H      -3.355444     -4.935914      8.418898
  H      -0.827116     -3.236035      8.118222
  H      -1.677781     -3.414942      9.650531
  H      -0.955409     -5.625554      9.975364
  H       0.378128     -5.077953      8.948401
  H      -2.022605     -6.807208      8.231773
  H      -0.316034     -7.077513      7.860442
  H      -1.421284     -6.458281      5.808275
  H      -0.351901     -5.146418      6.282309
  N      -4.414628     -2.334864      5.034887
  H      -4.651513     -1.431431      5.452584
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.051572577287
  N      -2.650813     -3.594273      2.602348
  C      -1.653713     -4.598056      2.276698
  C      -1.888996     -5.923881      3.014554
  N      -3.309465     -6.099135      3.381992
  C      -4.116535     -6.379433      2.171010
  C      -5.574018     -6.062346      2.424217
  N      -5.747865     -4.672415      2.876451
  Mo     -4.107091     -4.089876      4.069396
  N      -3.693738     -5.103547      5.836925
  C      -3.894273     -6.539138      5.774020
  C      -3.483842     -7.160059      4.407604
  H      -4.961484     -6.754654      5.946301
  H      -3.355772     -7.048225      6.585504
  H      -4.262934     -7.855424      4.070196
  H      -2.551756     -7.734516      4.499734
  H      -6.128783     -6.261121      1.488030
  H      -5.949632     -6.788298      3.172044
  H      -3.737900     -5.722566      1.382866
  H      -4.000714     -7.428019      1.845944
  H      -0.632291     -4.248534      2.532343
  H      -1.651566     -4.784606      1.192793
  H      -1.307115     -5.917280      3.940778
  H      -1.538604     -6.772018      2.401640
  C      -1.083236      2.779328      2.147441
  C      -2.475610      2.918961      1.528032
  C      -3.596254      2.672749      2.527403
  O      -3.582825      1.307733      3.025908
  C      -4.195169      0.375757      2.255328
  O      -4.789981      0.620340      1.209544
  N      -4.177864     -0.846643      2.894971
  C      -4.309548     -2.035169      2.083038
  C      -3.004055     -2.648608      1.510516
  C      -3.349803     -3.302502      0.128473
  C      -2.197580     -3.311259     -0.881813
  C      -1.801267     -1.873602     -1.263593
  C      -1.988130     -0.912474     -0.071262
  C      -1.846026     -1.647192      1.266589
  C      -9.030981     -2.066960     11.446451
  C      -9.172792     -2.572218     10.008216
  C      -7.858680     -3.133867      9.495418
  O      -8.085292     -3.723885      8.188095
  C      -7.063082     -3.670977      7.295051
  O      -5.967138     -3.180071      7.512618
  N      -7.485529     -4.212739      6.104908
  C      -6.664992     -4.790374      5.058475
  C      -7.029671     -4.437348      3.599619
  C      -8.224580     -5.273363      3.095562
  C      -8.779990     -4.707176      1.787582
  C      -9.474402     -3.353363      2.042922
  C      -8.907142     -2.673453      3.301986
  C      -7.403120     -2.927896      3.465287
  C      -2.179388      3.594592      6.979271
  C      -2.951197      2.315201      6.651675
  C      -2.021708      1.214912      6.171764
  O      -2.802928      0.030239      5.915686
  C      -2.063807     -1.053648      5.442111
  O      -1.156567     -0.894374      4.602767
  N      -2.520731     -2.189550      5.974575
  C      -1.997322     -3.449189      5.569633
  C      -2.429074     -4.630649      6.487434
  C      -2.729001     -4.186527      7.937587
  C      -1.438757     -3.957998      8.728961
  C      -0.696779     -5.286330      8.985701
  C      -1.078298     -6.330288      7.925347
  C      -1.260629     -5.674233      6.551754
  H      -0.924121      3.542559      2.921525
  H      -0.306062      2.898321      1.382140
  H      -0.960132      1.791641      2.613026
  H      -2.598307      2.216889      0.691390
  H      -2.612839      3.935982      1.129591
  H      -4.581332      2.863735      2.081826
  H      -3.466645      3.275258      3.436693
  H      -3.371063     -0.968988      3.507700
  H      -5.061869     -1.840758      1.309519
  H      -4.607980     -2.930586      2.661274
  H      -3.753565     -4.312403      0.278248
  H      -4.172338     -2.720570     -0.312603
  H      -2.511663     -3.870515     -1.774670
  H      -1.327478     -3.837480     -0.466579
  H      -0.751943     -1.863453     -1.590793
  H      -2.411025     -1.527175     -2.109966
  H      -2.981749     -0.442999     -0.103607
  H      -1.252391     -0.098187     -0.120696
  H      -0.900073     -2.211149      1.279032
  H      -1.770681     -0.942017      2.105151
  H      -8.273289     -1.275145     11.512711
  H      -8.739179     -2.883043     12.120357
  H      -9.986004     -1.657801     11.797294
  H      -9.494754     -1.755113      9.346592
  H      -9.936141     -3.362346      9.959850
  H      -7.489492     -3.936637     10.152375
  H      -7.076950     -2.367708      9.401114
  H      -8.427679     -4.590421      6.175555
  H      -6.682895     -5.887139      5.171779
  H      -5.628738     -4.407915      5.148019
  H      -7.949074     -6.328182      2.975432
  H      -9.006947     -5.243836      3.869801
  H      -9.480218     -5.421999      1.334767
  H      -7.941406     -4.579456      1.086632
  H      -9.331122     -2.695792      1.174027
  H     -10.557303     -3.497673      2.165341
  H      -9.427652     -3.031554      4.202826
  H      -9.077030     -1.588395      3.258597
  H      -7.047559     -2.371092      4.341579
  H      -6.878569     -2.524938      2.588163
  H      -2.870233      4.381553      7.305879
  H      -1.635278      3.958493      6.097383
  H      -1.452884      3.415679      7.782768
  H      -3.492201      1.952704      7.538607
  H      -3.698012      2.501262      5.864235
  H      -1.260866      0.970389      6.933047
  H      -1.502703      1.505429      5.245461
  H      -3.632028     -2.515166      5.636222
  H      -0.908018     -3.385531      5.415679
  H      -2.393716     -3.848642      4.575725
  H      -3.339299     -3.277545      7.915570
  H      -3.342181     -4.965547      8.416745
  H      -0.809442     -3.261142      8.153149
  H      -1.670945     -3.454893      9.677400
  H      -0.952184     -5.672479      9.982633
  H       0.389263     -5.115706      8.970555
  H      -2.010286     -6.834050      8.219776
  H      -0.302652     -7.106363      7.856288
  H      -1.392839     -6.460871      5.799976
  H      -0.324159     -5.156562      6.293839
  N      -4.432917     -2.368862      5.011668
  H      -4.714825     -1.463850      5.393285
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.086255679767
  N      -2.676478     -3.595333      2.597583
  C      -1.671977     -4.590700      2.263656
  C      -1.889808     -5.917220      3.000216
  N      -3.308436     -6.101256      3.372583
  C      -4.121534     -6.388526      2.165573
  C      -5.576008     -6.080300      2.437314
  N      -5.743066     -4.692908      2.898902
  Mo     -4.106002     -4.085804      4.074833
  N      -3.665613     -5.105907      5.832100
  C      -3.874412     -6.541335      5.767621
  C      -3.473410     -7.162718      4.401470
  H      -4.940880     -6.755273      5.948163
  H      -3.331934     -7.051376      6.576526
  H      -4.251970     -7.860459      4.066333
  H      -2.537348     -7.733088      4.485166
  H      -6.142898     -6.275843      1.507063
  H      -5.944118     -6.812122      3.183761
  H      -3.751554     -5.731265      1.372652
  H      -3.998188     -7.437240      1.842083
  H      -0.650752     -4.232890      2.506640
  H      -1.681997     -4.775170      1.179294
  H      -1.305956     -5.910311      3.925943
  H      -1.536554     -6.764717      2.386891
  C      -1.095155      2.791884      2.146628
  C      -2.482140      2.933965      1.515927
  C      -3.611549      2.697156      2.507383
  O      -3.600575      1.336323      3.012123
  C      -4.213046      0.402661      2.240415
  O      -4.806985      0.643152      1.194777
  N      -4.184800     -0.818889      2.883298
  C      -4.322040     -2.009075      2.078035
  C      -3.021794     -2.637934      1.507303
  C      -3.368620     -3.289320      0.125687
  C      -2.214008     -3.303315     -0.881903
  C      -1.802877     -1.867073     -1.256540
  C      -1.983977     -0.907400     -0.061235
  C      -1.853162     -1.648554      1.274210
  C      -9.072066     -2.066854     11.447966
  C      -9.216922     -2.586012     10.015248
  C      -7.903398     -3.145414      9.500322
  O      -8.133258     -3.744001      8.199097
  C      -7.099400     -3.684160      7.307949
  O      -6.010017     -3.186923      7.537340
  N      -7.514650     -4.230597      6.118852
  C      -6.677465     -4.798373      5.079950
  C      -7.028932     -4.445907      3.617989
  C      -8.221766     -5.274728      3.101961
  C      -8.763571     -4.701364      1.791439
  C      -9.449399     -3.341801      2.045148
  C      -8.888105     -2.667264      3.310266
  C      -7.388119     -2.933147      3.482461
  C      -2.165262      3.622139      6.917291
  C      -2.919260      2.325486      6.617936
  C      -1.976907      1.226999      6.162060
  O      -2.747931      0.031982      5.932124
  C      -2.005633     -1.057063      5.481367
  O      -1.090438     -0.907944      4.650108
  N      -2.482324     -2.186182      6.012904
  C      -1.962519     -3.445006      5.596823
  C      -2.402791     -4.638469      6.497437
  C      -2.718740     -4.212314      7.947532
  C      -1.436154     -3.991953      8.753238
  C      -0.695240     -5.323633      9.000069
  C      -1.066220     -6.356361      7.923835
  C      -1.237453     -5.685503      6.556119
  H      -0.937709      3.558093      2.919821
  H      -0.308775      2.904361      1.388276
  H      -0.978077      1.806089      2.618443
  H      -2.600854      2.227922      0.681112
  H      -2.612022      3.948871      1.107038
  H      -4.593036      2.890311      2.053870
  H      -3.487400      3.308065      3.412375
  H      -3.383821     -0.919600      3.508704
  H      -5.073146     -1.814219      1.304699
  H      -4.631874     -2.902563      2.651156
  H      -3.780468     -4.296870      0.272970
  H      -4.187226     -2.701856     -0.316850
  H      -2.528277     -3.858499     -1.778342
  H      -1.348188     -3.839438     -0.468581
  H      -0.752067     -1.865581     -1.582435
  H      -2.405512     -1.512684     -2.105947
  H      -2.973025     -0.427741     -0.098184
  H      -1.241254     -0.098236     -0.107588
  H      -0.912256     -2.221927      1.285800
  H      -1.773202     -0.949993      2.117738
  H      -8.317631     -1.269697     11.505133
  H      -8.771565     -2.874606     12.130019
  H     -10.026841     -1.658352     11.803520
  H      -9.546441     -1.775280      9.348078
  H      -9.979972     -3.378286      9.976228
  H      -7.526215     -3.940196     10.163900
  H      -7.126681     -2.374784      9.400385
  H      -8.452256     -4.621608      6.182261
  H      -6.678368     -5.895771      5.190990
  H      -5.646193     -4.408542      5.187173
  H      -7.950390     -6.331760      2.984511
  H      -9.011959     -5.244262      3.869632
  H      -9.465072     -5.409816      1.328515
  H      -7.919022     -4.578327      1.095732
  H      -9.295070     -2.683303      1.177619
  H     -10.535673     -3.478053      2.155174
  H      -9.420302     -3.023623      4.205934
  H      -9.053338     -1.580816      3.268235
  H      -7.025632     -2.381764      4.359368
  H      -6.856247     -2.537623      2.607153
  H      -2.863799      4.410643      7.226911
  H      -1.624367      3.975313      6.027464
  H      -1.434504      3.473084      7.724671
  H      -3.457302      1.977566      7.513288
  H      -3.670072      2.486596      5.828382
  H      -1.213327      1.009184      6.929479
  H      -1.459005      1.507363      5.231234
  H      -3.608218     -2.528984      5.650183
  H      -0.874223     -3.391060      5.438636
  H      -2.358367     -3.833668      4.595035
  H      -3.331501     -3.304762      7.927928
  H      -3.334650     -4.999229      8.412010
  H      -0.799855     -3.288393      8.193016
  H      -1.675112     -3.499603      9.706554
  H      -0.957926     -5.722540      9.991199
  H       0.392067     -5.154054      8.997957
  H      -2.001059     -6.863592      8.206617
  H      -0.291760     -7.134889      7.854867
  H      -1.363261     -6.463190      5.792711
  H      -0.298004     -5.166435      6.309823
  N      -4.446592     -2.405047      4.989873
  H      -4.774035     -1.501111      5.332543
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.113267757080
  N      -2.704717     -3.599352      2.591243
  C      -1.692314     -4.585282      2.248827
  C      -1.891980     -5.913116      2.984054
  N      -3.308046     -6.107192      3.360842
  C      -4.128209     -6.400709      2.159499
  C      -5.579390     -6.100167      2.452444
  N      -5.737846     -4.716092      2.924691
  Mo     -4.104399     -4.083785      4.078999
  N      -3.635547     -5.110558      5.823922
  C      -3.853721     -6.545170      5.759234
  C      -3.462377     -7.168236      4.393362
  H      -4.919627     -6.756357      5.947866
  H      -3.308177     -7.056358      6.565767
  H      -4.239888     -7.869366      4.062112
  H      -2.522317     -7.733932      4.469230
  H      -6.160611     -6.290873      1.529703
  H      -5.939094     -6.837238      3.198164
  H      -3.768664     -5.742997      1.361468
  H      -3.998838     -7.449234      1.836754
  H      -0.671664     -4.218381      2.478777
  H      -1.714435     -4.768068      1.164352
  H      -1.306364     -5.905778      3.909248
  H      -1.534399     -6.758815      2.369812
  C      -1.107821      2.808411      2.150799
  C      -2.489140      2.950270      1.508481
  C      -3.627611      2.721802      2.491543
  O      -3.618941      1.365290      3.005004
  C      -4.230760      0.429177      2.232883
  O      -4.823110      0.666094      1.186870
  N      -4.191229     -0.792856      2.875589
  C      -4.334084     -1.982054      2.073090
  C      -3.039347     -2.627052      1.505086
  C      -3.386975     -3.272695      0.122397
  C      -2.230041     -3.290038     -0.882515
  C      -1.803748     -1.854838     -1.246358
  C      -1.978776     -0.899516     -0.046161
  C      -1.859873     -1.649607      1.285183
  C      -9.114536     -2.061077     11.445848
  C      -9.260527     -2.596853     10.019848
  C      -7.946049     -3.153146      9.504878
  O      -8.177095     -3.762882      8.210208
  C      -7.136126     -3.699749      7.318840
  O      -6.050891     -3.196643      7.552943
  N      -7.546382     -4.252610      6.132855
  C      -6.690931     -4.809471      5.102988
  C      -7.028050     -4.456883      3.638180
  C      -8.218574     -5.278999      3.109362
  C      -8.746481     -4.699204      1.796208
  C      -9.424820     -3.334905      2.047730
  C      -8.871128     -2.665682      3.319080
  C      -7.375281     -2.941462      3.501204
  C      -2.146510      3.651424      6.844372
  C      -2.883732      2.338001      6.580200
  C      -1.930497      1.240494      6.146590
  O      -2.691568      0.034859      5.947597
  C      -1.946723     -1.060479      5.520530
  O      -1.019272     -0.923481      4.702908
  N      -2.444285     -2.183234      6.051488
  C      -1.926074     -3.442222      5.624097
  C      -2.376428     -4.648074      6.505562
  C      -2.710867     -4.240420      7.955474
  C      -1.437537     -4.027728      8.777264
  C      -0.696827     -5.361808      9.014401
  C      -1.054702     -6.383067      7.921986
  C      -1.213825     -5.697439      6.560317
  H      -0.953669      3.577818      2.922520
  H      -0.312896      2.915458      1.399745
  H      -0.995215      1.824904      2.628816
  H      -2.602512      2.239889      0.675950
  H      -2.612829      3.962310      1.089161
  H      -4.605062      2.914993      2.028950
  H      -3.510728      3.342610      3.390991
  H      -3.399148     -0.874977      3.515377
  H      -5.081905     -1.783063      1.298194
  H      -4.659076     -2.873087      2.640006
  H      -3.807391     -4.277751      0.265675
  H      -4.201103     -2.678568     -0.320502
  H      -2.544420     -3.838396     -1.783753
  H      -1.369046     -3.836986     -0.472301
  H      -0.751937     -1.861570     -1.570936
  H      -2.399197     -1.490222     -2.097221
  H      -2.962910     -0.409398     -0.086742
  H      -1.228855     -0.096112     -0.087485
  H      -0.924337     -2.232128      1.294954
  H      -1.775947     -0.958972      2.134834
  H      -8.364898     -1.257794     11.492798
  H      -8.804777     -2.858336     12.137260
  H     -10.069686     -1.654169     11.804110
  H      -9.598305     -1.794734      9.345473
  H     -10.021445     -3.392441      9.991262
  H      -7.560423     -3.937949     10.176412
  H      -7.175519     -2.377154      9.398636
  H      -8.478706     -4.656996      6.190967
  H      -6.674458     -5.907292      5.211315
  H      -5.664868     -4.411469      5.229854
  H      -7.950718     -6.337736      2.995054
  H      -9.016815     -5.247843      3.869597
  H      -9.448285     -5.401364      1.323075
  H      -7.895916     -4.580179      1.106438
  H      -9.259547     -2.675628      1.182039
  H     -10.513760     -3.463972      2.145132
  H      -9.415020     -3.020758      4.208791
  H      -9.032476     -1.578242      3.278221
  H      -7.008006     -2.394801      4.378952
  H      -6.836101     -2.552102      2.628169
  H      -2.851585      4.441049      7.138122
  H      -1.613022      3.991300      5.943894
  H      -1.408684      3.534375      7.651650
  H      -3.414797      2.006955      7.486562
  H      -3.641892      2.471773      5.792483
  H      -1.162111      1.051003      6.917155
  H      -1.416745      1.508326      5.209342
  H      -3.581627     -2.534680      5.661325
  H      -0.838117     -3.397579      5.463904
  H      -2.320548     -3.818242      4.614189
  H      -3.326651     -3.334650      7.938069
  H      -3.329186     -5.035337      8.404031
  H      -0.794648     -3.316970      8.233693
  H      -1.685008     -3.547154      9.734961
  H      -0.967397     -5.773919      9.998672
  H       0.390972     -5.191975      9.026418
  H      -1.991716     -6.894834      8.191463
  H      -0.280314     -7.162453      7.853816
  H      -1.331823     -6.465494      5.785023
  H      -0.271696     -5.176421      6.327203
  N      -4.454325     -2.437493      4.973110
  H      -4.824859     -1.537277      5.277229
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.134883136020
  N      -2.733859     -3.605933      2.583059
  C      -1.713629     -4.581927      2.231979
  C      -1.895064     -5.911364      2.966167
  N      -3.307846     -6.116414      3.347459
  C      -4.136855     -6.414939      2.153804
  C      -5.584034     -6.120360      2.470792
  N      -5.731830     -4.740129      2.954842
  Mo     -4.100765     -4.083361      4.082058
  N      -3.602162     -5.116513      5.812550
  C      -3.831169     -6.549669      5.749730
  C      -3.450226     -7.175865      4.384115
  H      -4.896740     -6.756532      5.946428
  H      -3.283383     -7.062325      6.554049
  H      -4.226507     -7.881338      4.058890
  H      -2.506243     -7.736573      4.452672
  H      -6.181809     -6.304590      1.557296
  H      -5.934248     -6.861999      3.216637
  H      -3.789743     -5.756625      1.350223
  H      -4.003869     -7.463070      1.830672
  H      -0.693869     -4.205652      2.448814
  H      -1.747537     -4.763711      1.147648
  H      -1.307534     -5.903205      3.890560
  H      -1.532022     -6.754240      2.350458
  C      -1.126478      2.833441      2.157584
  C      -2.502596      2.971008      1.504346
  C      -3.649485      2.747399      2.478895
  O      -3.641035      1.395008      3.001912
  C      -4.250072      0.455166      2.229725
  O      -4.841035      0.688324      1.182957
  N      -4.197867     -0.768062      2.869715
  C      -4.345245     -1.955076      2.067778
  C      -3.055691     -2.616359      1.503807
  C      -3.403332     -3.253917      0.118708
  C      -2.243950     -3.272003     -0.883336
  C      -1.803468     -1.837218     -1.233342
  C      -1.972901     -0.888903     -0.026544
  C      -1.865815     -1.650119      1.299153
  C      -9.177577     -2.054116     11.437561
  C      -9.317548     -2.609080     10.018874
  C      -7.998169     -3.158927      9.509815
  O      -8.223509     -3.782392      8.221646
  C      -7.176675     -3.717047      7.331987
  O      -6.095760     -3.206269      7.569213
  N      -7.579293     -4.278706      6.149078
  C      -6.703208     -4.822510      5.129298
  C      -7.026059     -4.468954      3.662146
  C      -8.214660     -5.285103      3.121312
  C      -8.729821     -4.699938      1.805787
  C      -9.401889     -3.331905      2.055086
  C      -8.856102     -2.667772      3.332337
  C      -7.364080     -2.951624      3.523942
  C      -2.110809      3.679092      6.758822
  C      -2.833818      2.350503      6.537538
  C      -1.872997      1.252309      6.123599
  O      -2.625991      0.037198      5.960878
  C      -1.881197     -1.066084      5.557997
  O      -0.936969     -0.944554      4.759774
  N      -2.402194     -2.181856      6.088487
  C      -1.885836     -3.441522      5.649326
  C      -2.347884     -4.659079      6.510562
  C      -2.701210     -4.268940      7.960071
  C      -1.437694     -4.064013      8.798274
  C      -0.697380     -5.400140      9.026521
  C      -1.041746     -6.410291      7.918900
  C      -1.188377     -5.710865      6.563034
  H      -0.977893      3.605937      2.927884
  H      -0.324289      2.938015      1.413507
  H      -1.015089      1.852301      2.640869
  H      -2.608827      2.256520      0.673942
  H      -2.623090      3.979880      1.075814
  H      -4.623028      2.937553      2.006820
  H      -3.541775      3.378262      3.372554
  H      -3.417927     -0.834181      3.525565
  H      -5.087272     -1.749359      1.289278
  H      -4.688494     -2.842621      2.628472
  H      -3.831531     -4.256858      0.256840
  H      -4.213066     -2.653039     -0.323752
  H      -2.557933     -3.811413     -1.790412
  H      -1.387847     -3.829721     -0.476913
  H      -0.750996     -1.850921     -1.556601
  H      -2.392187     -1.460871     -2.084150
  H      -2.952203     -0.388843     -0.069565
  H      -1.216082     -0.091343     -0.061056
  H      -0.935444     -2.240872      1.306170
  H      -1.779087     -0.968671      2.156024
  H      -8.435711     -1.242636     11.475548
  H      -8.858865     -2.838473     12.140258
  H     -10.135723     -1.651497     11.793625
  H      -9.663552     -1.818315      9.334737
  H     -10.072950     -3.410639      9.999364
  H      -7.604394     -3.931393     10.191416
  H      -7.235878     -2.375499      9.398601
  H      -8.505312     -4.697723      6.202004
  H      -6.669595     -5.920570      5.233981
  H      -5.682537     -4.415854      5.276801
  H      -7.949924     -6.345164      3.010382
  H      -9.020236     -5.253139      3.874320
  H      -9.431402     -5.396321      1.323319
  H      -7.873837     -4.584132      1.121741
  H      -9.226720     -2.671913      1.191442
  H     -10.492809     -3.454907      2.140933
  H      -9.410621     -3.022181      4.216022
  H      -9.014382     -1.579645      3.292639
  H      -6.993683     -2.408727      4.402608
  H      -6.818517     -2.566927      2.653175
  H      -2.820349      4.470231      7.038663
  H      -1.589647      4.002154      5.844399
  H      -1.362259      3.595029      7.560935
  H      -3.353286      2.039271      7.457846
  H      -3.603043      2.455222      5.756239
  H      -1.097103      1.091466      6.893318
  H      -1.367278      1.504538      5.177471
  H      -3.548873     -2.530793      5.670060
  H      -0.797774     -3.406146      5.489613
  H      -2.278807     -3.802549      4.631891
  H      -3.319472     -3.364633      7.944447
  H      -3.322202     -5.070894      8.392764
  H      -0.788564     -3.346637      8.271030
  H      -1.694155     -3.595041      9.759650
  H      -0.975956     -5.824727     10.003609
  H       0.390419     -5.229809      9.052502
  H      -1.980534     -6.926558      8.174692
  H      -0.266944     -7.189733      7.852042
  H      -1.298756     -6.469276      5.776468
  H      -0.243531     -5.188517      6.343437
  N      -4.454262     -2.461141      4.963973
  H      -4.862039     -1.566639      5.233947
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.152727107708
  N      -2.763658     -3.614523      2.572309
  C      -1.735590     -4.580324      2.213431
  C      -1.899379     -5.911015      2.947223
  N      -3.308387     -6.127867      3.332536
  C      -4.147703     -6.430511      2.148206
  C      -5.590400     -6.140637      2.490739
  N      -5.726584     -4.764503      2.987136
  Mo     -4.096768     -4.084396      4.082527
  N      -3.568180     -5.121883      5.797461
  C      -3.808683     -6.553232      5.739231
  C      -3.437825     -7.184192      4.374214
  H      -4.874173     -6.754598      5.943217
  H      -3.259700     -7.067198      6.542001
  H      -4.212353     -7.895314      4.057036
  H      -2.489839     -7.739314      4.436661
  H      -6.205823     -6.317295      1.587750
  H      -5.930313     -6.886245      3.237397
  H      -3.814716     -5.771439      1.338781
  H      -4.013255     -7.478146      1.823773
  H      -0.717242     -4.194547      2.418161
  H      -1.779873     -4.762187      1.129456
  H      -1.310241     -5.900961      3.870863
  H      -1.529510     -6.750351      2.330057
  C      -1.139940      2.855109      2.174775
  C      -2.509808      2.989524      1.508980
  C      -3.666475      2.770354      2.473020
  O      -3.660598      1.421360      3.004655
  C      -4.266440      0.479301      2.230677
  O      -4.854302      0.711196      1.182266
  N      -4.203488     -0.746328      2.864426
  C      -4.355483     -1.929566      2.060496
  C      -3.070383     -2.606455      1.502521
  C      -3.416079     -3.234064      0.113390
  C      -2.253539     -3.249672     -0.884897
  C      -1.800686     -1.814491     -1.218093
  C      -1.966117     -0.875815     -0.003115
  C      -1.870815     -1.650168      1.315593
  C      -9.246975     -2.050057     11.428050
  C      -9.378535     -2.624243     10.016755
  C      -8.052979     -3.166469      9.515577
  O      -8.269994     -3.803818      8.233613
  C      -7.218991     -3.737472      7.346588
  O      -6.141588     -3.219885      7.585861
  N      -7.612812     -4.308611      6.166320
  C      -6.715317     -4.837225      5.156908
  C      -7.024562     -4.481720      3.687960
  C      -8.212139     -5.292500      3.136847
  C      -8.716547     -4.702917      1.819440
  C      -9.383286     -3.331893      2.067014
  C      -8.844547     -2.672732      3.349568
  C      -7.355775     -2.963077      3.549167
  C      -2.072107      3.705347      6.660613
  C      -2.781378      2.362471      6.490906
  C      -1.815541      1.264230      6.089332
  O      -2.560430      0.039854      5.969748
  C      -1.817015     -1.070654      5.588393
  O      -0.856814     -0.964679      4.809738
  N      -2.360156     -2.179631      6.119776
  C      -1.845457     -3.440198      5.670190
  C      -2.320088     -4.668157      6.511622
  C      -2.692446     -4.293114      7.960105
  C      -1.439155     -4.094769      8.814610
  C      -0.698905     -5.432214      9.036170
  C      -1.029266     -6.432982      7.915414
  C      -1.163483     -5.722128      6.564386
  H      -0.997905      3.629698      2.944504
  H      -0.329991      2.957855      1.438699
  H      -1.030916      1.875728      2.662248
  H      -2.608223      2.272097      0.679830
  H      -2.626165      3.995892      1.073148
  H      -4.635114      2.957734      1.990014
  H      -3.568983      3.409991      3.361532
  H      -3.438595     -0.802127      3.538314
  H      -5.088699     -1.713936      1.276407
  H      -4.720746     -2.812125      2.615133
  H      -3.850330     -4.235713      0.244942
  H      -4.221834     -2.627118     -0.328396
  H      -2.565951     -3.778386     -1.798916
  H      -1.402164     -3.817479     -0.482334
  H      -0.747596     -1.833269     -1.539566
  H      -2.383118     -1.425380     -2.067659
  H      -2.940994     -0.366869     -0.047664
  H      -1.203032     -0.083823     -0.028961
  H      -0.944990     -2.247781      1.319452
  H      -1.783079     -0.979072      2.180729
  H      -8.513781     -1.230074     11.457671
  H      -8.919888     -2.821015     12.142015
  H     -10.209036     -1.652787     11.779983
  H      -9.732403     -1.845763      9.322283
  H     -10.126960     -3.432726     10.005695
  H      -7.651681     -3.926256     10.207252
  H      -7.299326     -2.375309      9.399832
  H      -8.531820     -4.742890      6.214552
  H      -6.665260     -5.935354      5.257027
  H      -5.700719     -4.421756      5.325400
  H      -7.950610     -6.353713      3.029327
  H      -9.023712     -5.259132      3.883637
  H      -9.417907     -5.394162      1.329105
  H      -7.856164     -4.589600      1.140222
  H      -9.199710     -2.671122      1.205472
  H     -10.475638     -3.449805      2.143209
  H      -9.407980     -3.027102      4.227714
  H      -9.000289     -1.584091      3.311260
  H      -6.983250     -2.423116      4.428736
  H      -6.805446     -2.581405      2.680293
  H      -2.784559      4.496986      6.932175
  H      -1.572379      4.009695      5.727664
  H      -1.306065      3.655208      7.449279
  H      -3.280423      2.072170      7.429373
  H      -3.568046      2.435873      5.723771
  H      -1.026389      1.132675      6.851065
  H      -1.325641      1.499699      5.130580
  H      -3.513612     -2.517094      5.673593
  H      -0.756918     -3.413139      5.514306
  H      -2.235789     -3.784974      4.646567
  H      -3.312737     -3.390036      7.944993
  H      -3.316266     -5.100864      8.378023
  H      -0.784438     -3.371587      8.302495
  H      -1.705218     -3.636229      9.778543
  H      -0.985372     -5.867599     10.006396
  H       0.388482     -5.260765      9.075577
  H      -1.969270     -6.953809      8.157883
  H      -0.253205     -7.211540      7.850972
  H      -1.266334     -6.471920      5.768022
  H      -0.216077     -5.198919      6.357920
  N      -4.451101     -2.475607      4.959508
  H      -4.891492     -1.588641      5.200944
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.167927102525
  N      -2.792112     -3.623676      2.559120
  C      -1.756315     -4.579662      2.194303
  C      -1.903844     -5.910714      2.928878
  N      -3.308928     -6.139753      3.317144
  C      -4.159219     -6.445776      2.143102
  C      -5.597272     -6.159928      2.510998
  N      -5.722093     -4.788042      3.019900
  Mo     -4.092722     -4.085906      4.079994
  N      -3.535714     -5.124805      5.779217
  C      -3.787873     -6.554135      5.728233
  C      -3.425450     -7.191411      4.364625
  H      -4.853669     -6.749089      5.937652
  H      -3.239211     -7.069020      6.530642
  H      -4.197502     -7.909369      4.056807
  H      -2.473414     -7.740364      4.422914
  H      -6.230009     -6.328331      1.618943
  H      -5.926772     -6.909141      3.258653
  H      -3.841312     -5.785647      1.328004
  H      -4.024955     -7.492836      1.816610
  H      -0.739869     -4.184640      2.388669
  H      -1.808852     -4.763039      1.110833
  H      -1.313860     -5.897165      3.852148
  H      -1.525810     -6.746305      2.310974
  C      -1.146071      2.870134      2.197827
  C      -2.509623      3.005941      1.520390
  C      -3.676184      2.790097      2.473250
  O      -3.675689      1.442687      3.009353
  C      -4.279074      0.501193      2.231268
  O      -4.863394      0.735140      1.181319
  N      -4.207574     -0.727594      2.855794
  C      -4.364260     -1.906609      2.049031
  C      -3.082529     -2.598144      1.499682
  C      -3.424649     -3.216774      0.106034
  C      -2.258833     -3.228103     -0.888237
  C      -1.796671     -1.792204     -1.205195
  C      -1.959665     -0.863407      0.017646
  C      -1.874676     -1.650022      1.329639
  C      -9.310899     -2.049349     11.420310
  C      -9.435813     -2.641534     10.016296
  C      -8.104759     -3.176272      9.521566
  O      -8.314253     -3.826676      8.245546
  C      -7.261240     -3.760671      7.360851
  O      -6.186163     -3.237796      7.600346
  N      -7.646353     -4.341197      6.182972
  C      -6.727466     -4.852797      5.184016
  C      -7.023708     -4.494542      3.713710
  C      -8.210817     -5.300734      3.153906
  C      -8.706512     -4.707631      1.835018
  C      -9.369063     -3.334326      2.081364
  C      -8.836432     -2.679909      3.368633
  C      -7.350206     -2.975171      3.574794
  C      -2.035033      3.728897      6.564059
  C      -2.732189      2.374503      6.448096
  C      -1.764415      1.276058      6.051620
  O      -2.501455      0.043864      5.976991
  C      -1.759489     -1.072065      5.613330
  O      -0.782885     -0.978429      4.856093
  N      -2.322244     -2.175505      6.144926
  C      -1.807658     -3.436412      5.687467
  C      -2.295648     -4.673311      6.509783
  C      -2.687156     -4.311114      7.956527
  C      -1.444422     -4.118489      8.827265
  C      -0.704082     -5.456788      9.044201
  C      -1.020112     -6.449719      7.912128
  C      -1.141816     -5.729447      6.565107
  H      -1.009379      3.643779      2.969564
  H      -0.328909      2.972522      1.469652
  H      -1.040924      1.890528      2.685802
  H      -2.601748      2.288710      0.690150
  H      -2.620296      4.011724      1.081601
  H      -4.639473      2.977201      1.979816
  H      -3.587768      3.434873      3.358922
  H      -3.459987     -0.778556      3.548544
  H      -5.085498     -1.678867      1.257310
  H      -4.754945     -2.781922      2.598663
  H      -3.862279     -4.218109      0.231475
  H      -4.227595     -2.605866     -0.335563
  H      -2.568840     -3.746624     -1.808914
  H      -1.411324     -3.803892     -0.488811
  H      -0.743095     -1.814106     -1.525017
  H      -2.374137     -1.391560     -2.052862
  H      -2.930911     -0.347380     -0.027859
  H      -1.191471     -0.076194      0.000142
  H      -0.952268     -2.252494      1.330659
  H      -1.787421     -0.988181      2.202032
  H      -8.586032     -1.221559     11.441040
  H      -8.975398     -2.807544     12.144162
  H     -10.276449     -1.657462     11.768841
  H      -9.797694     -1.875204      9.312339
  H     -10.176951     -3.456893     10.014242
  H      -7.696095     -3.924143     10.221972
  H      -7.359289     -2.378091      9.400600
  H      -8.557914     -4.790789      6.227233
  H      -6.661920     -5.950858      5.278754
  H      -5.719973     -4.428379      5.373650
  H      -7.952450     -6.362973      3.049649
  H      -9.027032     -5.265460      3.895628
  H      -9.407619     -5.394613      1.338327
  H      -7.842746     -4.595964      1.159659
  H      -9.178541     -2.672639      1.221929
  H     -10.462423     -3.448197      2.149795
  H      -9.407017     -3.034824      4.241901
  H      -8.990068     -1.590872      3.331937
  H      -6.976597     -2.437433      4.455273
  H      -6.796573     -2.594911      2.707468
  H      -2.748283      4.520807      6.832990
  H      -1.562359      4.014346      5.611108
  H      -1.247875      3.709506      7.333207
  H      -3.205315      2.104755      7.406044
  H      -3.539377      2.418515      5.700497
  H      -0.958566      1.171157      6.799721
  H      -1.295692      1.494760      5.078573
  H      -3.478837     -2.494743      5.670481
  H      -0.718102     -3.415984      5.540136
  H      -2.192757     -3.764028      4.658576
  H      -3.308917     -3.408960      7.940741
  H      -3.314107     -5.123514      8.360646
  H      -0.784565     -3.390166      8.329342
  H      -1.720770     -3.669345      9.792761
  H      -0.998467     -5.901436     10.007916
  H       0.382600     -5.283818      9.096578
  H      -1.960930     -6.975076      8.141562
  H      -0.242087     -7.226652      7.851023
  H      -1.237398     -6.471590      5.760253
  H      -0.191920     -5.205880      6.371392
  N      -4.447257     -2.482693      4.956441
  H      -4.917502     -1.605073      5.174540
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.181153242775
  N      -2.816441     -3.633262      2.543806
  C      -1.773758     -4.580669      2.174468
  C      -1.906878     -5.911131      2.911193
  N      -3.308025     -6.151932      3.302024
  C      -4.169862     -6.460199      2.139042
  C      -5.603043     -6.177793      2.531588
  N      -5.717025     -4.810311      3.053337
  Mo     -4.086771     -4.088115      4.075349
  N      -3.504135     -5.126398      5.758844
  C      -3.768385     -6.553472      5.716865
  C      -3.412483     -7.197977      4.355446
  H      -4.834958     -6.741034      5.929423
  H      -3.221813     -7.069255      6.520033
  H      -4.181700     -7.923214      4.057556
  H      -2.456613     -7.740691      4.411359
  H      -6.252058     -6.337286      1.650305
  H      -5.922544     -6.930572      3.279905
  H      -3.867390     -5.798600      1.318874
  H      -4.037429     -7.506603      1.809647
  H      -0.759303     -4.177355      2.359895
  H      -1.832997     -4.766852      1.091648
  H      -1.316362     -5.892606      3.834199
  H      -1.520283     -6.743220      2.293310
  C      -1.154982      2.890336      2.212692
  C      -2.515153      3.026158      1.529275
  C      -3.688002      2.808685      2.474186
  O      -3.689839      1.461424      3.011254
  C      -4.290128      0.520667      2.228775
  O      -4.872886      0.757413      1.178336
  N      -4.209426     -0.711156      2.842959
  C      -4.370369     -1.886919      2.034027
  C      -3.091222     -2.592077      1.494941
  C      -3.429660     -3.203297      0.096758
  C      -2.261486     -3.209048     -0.894473
  C      -1.793576     -1.772146     -1.197247
  C      -1.954644     -0.852832      0.032852
  C      -1.876935     -1.650134      1.338787
  C      -9.374099     -2.048285     11.411435
  C      -9.492420     -2.658612     10.014942
  C      -8.155669     -3.185244      9.526846
  O      -8.356888     -3.849291      8.256880
  C      -7.302619     -3.784517      7.375187
  O      -6.229886     -3.255722      7.613796
  N      -7.677910     -4.375394      6.199601
  C      -6.737882     -4.868794      5.211141
  C      -7.021916     -4.507133      3.739856
  C      -8.209149     -5.309133      3.172798
  C      -8.698014     -4.713074      1.852847
  C      -9.356984     -3.337876      2.098492
  C      -8.829078     -2.688057      3.389797
  C      -7.344776     -2.987455      3.601002
  C      -1.989643      3.746862      6.482687
  C      -2.680421      2.386256      6.413084
  C      -1.714399      1.284482      6.020810
  O      -2.446663      0.048040      5.985251
  C      -1.705837     -1.072383      5.638113
  O      -0.708351     -0.987680      4.909543
  N      -2.287921     -2.171938      6.165514
  C      -1.771429     -3.432298      5.703116
  C      -2.274095     -4.676668      6.506551
  C      -2.685134     -4.325739      7.950812
  C      -1.453549     -4.138813      8.838287
  C      -0.713504     -5.477884      9.052325
  C      -1.014848     -6.463844      7.910070
  C      -1.123187     -5.735431      6.566499
  H      -1.022843      3.661183      2.987967
  H      -0.334093      2.996538      1.489270
  H      -1.049465      1.909432      2.697883
  H      -2.602444      2.311303      0.696342
  H      -2.624045      4.032528      1.091322
  H      -4.647636      2.994686      1.973529
  H      -3.607074      3.455485      3.359077
  H      -3.480193     -0.760672      3.554328
  H      -5.077079     -1.646005      1.233103
  H      -4.788659     -2.752218      2.580092
  H      -3.867691     -4.205297      0.217221
  H      -4.231529     -2.590788     -0.344580
  H      -2.569282     -3.718581     -1.820861
  H      -1.416441     -3.790464     -0.497978
  H      -0.739889     -1.795213     -1.516566
  H      -2.368283     -1.361785     -2.042153
  H      -2.923249     -0.331670     -0.012243
  H      -1.182690     -0.069298      0.022316
  H      -0.956684     -2.255443      1.336916
  H      -1.790782     -0.995484      2.216620
  H      -8.657924     -1.212717     11.422648
  H      -9.030076     -2.793526     12.144745
  H     -10.343352     -1.662311     11.756212
  H      -9.862516     -1.905103      9.301435
  H     -10.225352     -3.481365     10.022496
  H      -7.739726     -3.921052     10.235695
  H      -7.418517     -2.380232      9.399895
  H      -8.581676     -4.840260      6.240253
  H      -6.658288     -5.966695      5.299726
  H      -5.738393     -4.435656      5.421608
  H      -7.954187     -6.372358      3.071346
  H      -9.028650     -5.271360      3.910702
  H      -9.399135     -5.396493      1.351339
  H      -7.831858     -4.602559      1.180276
  H      -9.160677     -2.675228      1.241087
  H     -10.451065     -3.448275      2.161005
  H      -9.405147     -3.043706      4.259044
  H      -8.980467     -1.598639      3.354865
  H      -6.970678     -2.451414      4.482256
  H      -6.789035     -2.607663      2.734782
  H      -2.700901      4.541188      6.749798
  H      -1.539687      4.013952      5.513491
  H      -1.185089      3.750115      7.233912
  H      -3.131612      2.136415      7.386936
  H      -3.504098      2.408317      5.682793
  H      -0.894582      1.199503      6.755876
  H      -1.264067      1.485778      5.035797
  H      -3.443129     -2.467333      5.661276
  H      -0.680255     -3.416998      5.569846
  H      -2.148067     -3.741420      4.668882
  H      -3.307644     -3.424043      7.933367
  H      -3.315880     -5.141787      8.341457
  H      -0.788451     -3.405866      8.354430
  H      -1.741180     -3.698439      9.804494
  H      -1.016419     -5.930642     10.009611
  H       0.372265     -5.303465      9.117772
  H      -1.956416     -6.993428      8.126262
  H      -0.234547     -7.238825      7.853128
  H      -1.211712     -6.470631      5.754173
  H      -0.170612     -5.212224      6.385606
  N      -4.440726     -2.486238      4.953674
  H      -4.939071     -1.619768      5.153196
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.192736716972
  N      -2.835957     -3.644047      2.524941
  C      -1.788135     -4.584608      2.150968
  C      -1.908322     -5.913654      2.891157
  N      -3.305310     -6.164968      3.285789
  C      -4.180157     -6.473822      2.135048
  C      -5.607879     -6.194136      2.552377
  N      -5.711178     -4.831272      3.087769
  Mo     -4.077415     -4.091721      4.068535
  N      -3.471571     -5.128619      5.735843
  C      -3.748587     -6.553181      5.703825
  C      -3.398180     -7.205100      4.344875
  H      -4.816282     -6.732373      5.917780
  H      -3.205403     -7.070162      6.508347
  H      -4.164622     -7.937554      4.057395
  H      -2.438736     -7.741759      4.399170
  H      -6.272319     -6.343961      1.681657
  H      -5.917748     -6.950769      3.300746
  H      -3.893472     -5.810285      1.310473
  H      -4.051543     -7.519496      1.801709
  H      -0.775257     -4.174464      2.327735
  H      -1.854040     -4.774491      1.068938
  H      -1.316503     -5.889062      3.813344
  H      -1.514142     -6.742815      2.273616
  C      -1.163998      2.914886      2.217658
  C      -2.524654      3.048627      1.535561
  C      -3.698716      2.825828      2.477869
  O      -3.699058      1.477639      3.013263
  C      -4.296727      0.538107      2.226358
  O      -4.879816      0.778893      1.176627
  N      -4.206598     -0.697115      2.828472
  C      -4.372941     -1.870059      2.017118
  C      -3.096739     -2.588434      1.487705
  C      -3.432791     -3.192382      0.084763
  C      -2.263566     -3.191260     -0.904899
  C      -1.792168     -1.753078     -1.194483
  C      -1.950236     -0.843854      0.043298
  C      -1.876981     -1.651928      1.342903
  C      -9.440675     -2.038895     11.397620
  C      -9.549804     -2.670012     10.009829
  C      -8.206019     -3.187157      9.530985
  O      -8.396436     -3.867594      8.268129
  C      -7.340550     -3.805181      7.390677
  O      -6.270918     -3.268291      7.627485
  N      -7.704497     -4.409259      6.218221
  C      -6.744739     -4.884699      5.239808
  C      -7.018405     -4.519338      3.767952
  C      -8.206567     -5.317522      3.195771
  C      -8.691254     -4.718984      1.875483
  C      -9.347072     -3.342257      2.121412
  C      -8.821753     -2.696831      3.415794
  C      -7.338628     -2.999662      3.629548
  C      -1.950934      3.759017      6.419928
  C      -2.635184      2.393797      6.386653
  C      -1.669245      1.290181      5.998536
  O      -2.395979      0.049965      5.994410
  C      -1.653492     -1.072847      5.663544
  O      -0.632438     -0.992993      4.969525
  N      -2.254506     -2.170810      6.180672
  C      -1.734415     -3.430201      5.716006
  C      -2.253017     -4.680577      6.500888
  C      -2.683704     -4.339307      7.941905
  C      -1.463919     -4.158010      8.846614
  C      -0.724544     -5.497764      9.059431
  C      -1.010855     -6.477617      7.908040
  C      -1.105088     -5.742405      6.567285
  H      -1.034238      3.682600      2.996279
  H      -0.343656      3.027254      1.494577
  H      -1.053883      1.932693      2.699020
  H      -2.610004      2.337190      0.699407
  H      -2.636237      4.056162      1.100918
  H      -4.657197      3.009829      1.974454
  H      -3.622104      3.472213      3.363472
  H      -3.495988     -0.749201      3.557608
  H      -5.063662     -1.614252      1.206796
  H      -4.820439     -2.722441      2.560802
  H      -3.868849     -4.195899      0.200701
  H      -4.235144     -2.579700     -0.355312
  H      -2.570194     -3.692051     -1.836377
  H      -1.419935     -3.777159     -0.511985
  H      -0.738868     -1.776048     -1.514958
  H      -2.366242     -1.333469     -2.035258
  H      -2.916713     -0.318407      0.000997
  H      -1.175050     -0.063608      0.038863
  H      -0.958376     -2.259327      1.337133
  H      -1.791378     -1.003419      2.225245
  H      -8.734591     -1.194705     11.398195
  H      -9.088127     -2.769297     12.141727
  H     -10.414738     -1.659936     11.736456
  H      -9.928249     -1.931567      9.285059
  H     -10.272817     -3.501336     10.028023
  H      -7.782841     -3.909133     10.249644
  H      -7.478122     -2.374903      9.396720
  H      -8.600181     -4.889242      6.256294
  H      -6.653058     -5.982350      5.321885
  H      -5.753659     -4.443578      5.469578
  H      -7.955250     -6.381698      3.096370
  H      -9.027621     -5.276785      3.931633
  H      -9.392978     -5.399579      1.371066
  H      -7.824073     -4.609189      1.204072
  H      -9.146572     -2.678580      1.265811
  H     -10.441626     -3.449721      2.180294
  H      -9.401147     -3.053410      4.282282
  H      -8.970841     -1.607040      3.382885
  H      -6.963814     -2.464889      4.511198
  H      -6.782506     -2.619692      2.763631
  H      -2.661546      4.554481      6.685350
  H      -1.518643      4.011633      5.438981
  H      -1.133681      3.780084      7.157047
  H      -3.069046      2.160000      7.372271
  H      -3.470736      2.398301      5.669726
  H      -0.838827      1.221344      6.722982
  H      -1.233550      1.476599      5.004439
  H      -3.403473     -2.438506      5.646192
  H      -0.641303     -3.418935      5.601703
  H      -2.099778     -3.719472      4.675825
  H      -3.306318     -3.437621      7.921727
  H      -3.318908     -5.158056      8.319420
  H      -0.793376     -3.420860      8.376943
  H      -1.763894     -3.725812      9.812706
  H      -1.036612     -5.957512     10.010409
  H       0.360129     -5.322010      9.138138
  H      -1.953125     -7.011092      8.110949
  H      -0.228119     -7.250492      7.856105
  H      -1.186722     -6.471559      5.748582
  H      -0.149716     -5.220173      6.399103
  N      -4.428789     -2.489909      4.950489
  H      -4.954102     -1.636379      5.136630
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.202837985446
  N      -2.850858     -3.656805      2.501598
  C      -1.800077     -4.592449      2.122017
  C      -1.908251     -5.919358      2.866969
  N      -3.300698     -6.179579      3.267543
  C      -4.190565     -6.487203      2.130426
  C      -5.612069     -6.209440      2.573128
  N      -5.704570     -4.851467      3.123148
  Mo     -4.064054     -4.097404      4.059290
  N      -3.436543     -5.132718      5.709800
  C      -3.726848     -6.554537      5.688439
  C      -3.381639     -7.213789      4.331990
  H      -4.795845     -6.724536      5.902725
  H      -3.187715     -7.072869      6.494602
  H      -4.145335     -7.953471      4.055517
  H      -2.418643     -7.744269      4.384644
  H      -6.291141     -6.348901      1.712694
  H      -5.912623     -6.970386      3.320788
  H      -3.919959     -5.821326      1.302043
  H      -4.067853     -7.532081      1.792154
  H      -0.788077     -4.177134      2.289552
  H      -1.873599     -4.786730      1.040970
  H      -1.313880     -5.887814      3.787487
  H      -1.508125     -6.746403      2.249935
  C      -1.169755      2.937311      2.217350
  C      -2.533858      3.070171      1.542775
  C      -3.704829      2.840294      2.487264
  O      -3.701544      1.489852      3.017615
  C      -4.297511      0.553052      2.225277
  O      -4.882051      0.799874      1.177254
  N      -4.198602     -0.686099      2.813240
  C      -4.372018     -1.856115      1.998698
  C      -3.099689     -2.587681      1.477384
  C      -3.435540     -3.183798      0.069656
  C      -2.266750     -3.174585     -0.920181
  C      -1.793106     -1.734940     -1.197020
  C      -1.945944     -0.836813      0.049339
  C      -1.874718     -1.656697      1.341795
  C      -9.511825     -2.015222     11.376337
  C      -9.607814     -2.671448      9.999340
  C      -8.255194     -3.177077      9.533292
  O      -8.431676     -3.878011      8.279554
  C      -7.373279     -3.819318      7.407541
  O      -6.307940     -3.271420      7.641537
  N      -7.724448     -4.440944      6.240158
  C      -6.747394     -4.900098      5.270935
  C      -7.012863     -4.531025      3.798694
  C      -8.203079     -5.325327      3.223692
  C      -8.686216     -4.724375      1.903971
  C      -9.338601     -3.346185      2.151478
  C      -8.813241     -2.705162      3.447922
  C      -7.330651     -3.011308      3.661284
  C      -1.933152      3.765919      6.379239
  C      -2.605122      2.394182      6.370893
  C      -1.633951      1.294714      5.983371
  O      -2.350795      0.048460      6.003196
  C      -1.602655     -1.073544      5.686976
  O      -0.558272     -0.994041      5.029975
  N      -2.220523     -2.172433      6.188664
  C      -1.695220     -3.430887      5.724325
  C      -2.230370     -4.685844      6.491553
  C      -2.680335     -4.352309      7.928585
  C      -1.472840     -4.176068      8.850589
  C      -0.734144     -5.516251      9.063762
  C      -1.005225     -6.491180      7.904483
  C      -1.085282     -5.750868      6.565737
  H      -1.038988      3.701132      2.999348
  H      -0.353261      3.056412      1.491066
  H      -1.053666      1.953510      2.693885
  H      -2.621222      2.363607      0.702653
  H      -2.650117      4.079764      1.114083
  H      -4.664239      3.023333      1.985414
  H      -3.628460      3.483388      3.375333
  H      -3.507258     -0.744651      3.559642
  H      -5.045963     -1.583623      1.179580
  H      -4.849771     -2.692697      2.541181
  H      -3.867762     -4.189579      0.181408
  H      -4.239871     -2.571846     -0.367597
  H      -2.573674     -3.666408     -1.856279
  H      -1.423766     -3.764568     -0.531994
  H      -0.740796     -1.757185     -1.520647
  H      -2.368498     -1.305830     -2.032062
  H      -2.910366     -0.307122      0.012643
  H      -1.167405     -0.060057      0.050314
  H      -0.957902     -2.266380      1.330359
  H      -1.788147     -1.014389      2.228577
  H      -8.818020     -1.161024     11.364409
  H      -9.150545     -2.727528     12.133636
  H     -10.492204     -1.644905     11.706276
  H      -9.994956     -1.951549      9.260683
  H     -10.318631     -3.512855     10.029926
  H      -7.824505     -3.882182     10.264035
  H      -7.538144     -2.356799      9.389622
  H      -8.611846     -4.935680      6.277513
  H      -6.645951     -5.997421      5.346642
  H      -5.764588     -4.452113      5.517657
  H      -7.955935     -6.390476      3.125378
  H      -9.023968     -5.281196      3.959336
  H      -9.389548     -5.402500      1.398540
  H      -7.819427     -4.615300      1.231918
  H      -9.135370     -2.681427      1.297418
  H     -10.433469     -3.450753      2.209019
  H      -9.393802     -3.062749      4.313022
  H      -8.959753     -1.614968      3.417410
  H      -6.954195     -2.477664      4.542919
  H      -6.775928     -2.630710      2.794686
  H      -2.647444      4.557727      6.645690
  H      -1.515966      4.011789      5.390367
  H      -1.106507      3.802759      7.105203
  H      -3.023707      2.168868      7.364982
  H      -3.449696      2.382787      5.664691
  H      -0.794639      1.240855      6.698403
  H      -1.211531      1.472522      4.982195
  H      -3.358514     -2.410836      5.625445
  H      -0.600218     -3.422503      5.632820
  H      -2.046866     -3.699438      4.677535
  H      -3.302611     -3.450346      7.904419
  H      -3.320394     -5.172885      8.293676
  H      -0.796871     -3.434996      8.395113
  H      -1.786002     -3.751383      9.815778
  H      -1.055541     -5.981819     10.008757
  H       0.349248     -5.339060      9.155620
  H      -1.948007     -7.028348      8.094596
  H      -0.219905     -7.261800      7.858360
  H      -1.160352     -6.475162      5.741890
  H      -0.127212     -5.229988      6.409564
  N      -4.410285     -2.496032      4.945949
  H      -4.961562     -1.657122      5.124330
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.211613716547
  N      -2.861174     -3.670157      2.475761
  C      -1.809684     -4.602688      2.089051
  C      -1.906423     -5.927230      2.839316
  N      -3.293982     -6.195014      3.247743
  C      -4.200339     -6.499056      2.125026
  C      -5.615021     -6.222696      2.593078
  N      -5.696710     -4.870329      3.159332
  Mo     -4.046799     -4.104772      4.048979
  N      -3.399025     -5.139461      5.681947
  C      -3.702794     -6.558361      5.670887
  C      -3.362423     -7.224040      4.316640
  H      -4.773195     -6.718712      5.884606
  H      -3.168056     -7.078362      6.478692
  H      -4.123108     -7.970989      4.051034
  H      -2.395695     -7.747878      4.367204
  H      -6.307406     -6.350804      1.742093
  H      -5.906954     -6.988896      3.338639
  H      -3.945489     -5.830077      1.293929
  H      -4.085290     -7.542885      1.780520
  H      -0.797799     -4.183949      2.246714
  H      -1.892020     -4.801415      1.009121
  H      -1.308486     -5.888436      3.757448
  H      -1.501917     -6.752738      2.222634
  C      -1.170060      2.955637      2.213653
  C      -2.539813      3.090340      1.551634
  C      -3.704298      2.852880      2.502296
  O      -3.696728      1.499094      3.024853
  C      -4.292033      0.566427      2.226262
  O      -4.878140      0.820844      1.180376
  N      -4.185689     -0.676880      2.798926
  C      -4.368036     -1.843813      1.980695
  C      -3.100890     -2.588673      1.465408
  C      -3.440040     -3.177160      0.053747
  C      -2.273949     -3.159268     -0.938935
  C      -1.799406     -1.718090     -1.204695
  C      -1.943779     -0.831131      0.050603
  C      -1.871263     -1.663090      1.335450
  C      -9.586688     -1.979484     11.348317
  C      -9.666357     -2.664566      9.984390
  C      -8.303645     -3.156547      9.533485
  O      -8.463783     -3.881379      8.290984
  C      -7.401788     -3.827268      7.425351
  O      -6.342125     -3.265845      7.655996
  N      -7.738557     -4.470464      6.265279
  C      -6.746547     -4.915123      5.304393
  C      -7.005042     -4.541806      3.831710
  C      -8.197856     -5.331842      3.254692
  C      -8.680844     -4.727575      1.936446
  C      -9.329465     -3.348040      2.187122
  C      -8.802478     -2.712164      3.485379
  C      -7.320051     -3.021764      3.696429
  C      -1.938218      3.768242      6.351949
  C      -2.591351      2.387384      6.362324
  C      -1.609928      1.297544      5.972927
  O      -2.312221      0.042964      6.012471
  C      -1.554557     -1.075399      5.710717
  O      -0.487831     -0.992729      5.092353
  N      -2.187100     -2.177311      6.192159
  C      -1.654418     -3.434467      5.729963
  C      -2.206041     -4.693119      6.479908
  C      -2.674825     -4.365905      7.912375
  C      -1.480044     -4.194092      8.851564
  C      -0.741585     -5.534343      9.065960
  C      -0.997166     -6.505242      7.899723
  C      -1.063424     -5.761067      6.562456
  H      -1.034532      3.714445      2.999499
  H      -0.359990      3.081469      1.481436
  H      -1.047933      1.969443      2.683634
  H      -2.633232      2.390107      0.706882
  H      -2.661090      4.102853      1.131176
  H      -4.666269      3.036883      2.005814
  H      -3.624054      3.490375      3.394060
  H      -3.514803     -0.744842      3.562502
  H      -5.024903     -1.553184      1.153832
  H      -4.876299     -2.662048      2.522969
  H      -3.866806     -4.185764      0.162867
  H      -4.248171     -2.567024     -0.378753
  H      -2.583245     -3.642577     -1.878643
  H      -1.430568     -3.752736     -0.556959
  H      -0.748965     -1.739222     -1.534291
  H      -2.378572     -1.279887     -2.032355
  H      -2.906194     -0.297321      0.022445
  H      -1.161850     -0.057912      0.055309
  H      -0.956421     -2.275194      1.316071
  H      -1.781636     -1.027008      2.226427
  H      -8.907300     -1.114146     11.321720
  H      -9.216205     -2.670425     12.120747
  H     -10.574476     -1.619516     11.667310
  H     -10.062733     -1.966570      9.229841
  H     -10.362874     -3.517185     10.029430
  H      -7.864942     -3.841833     10.278060
  H      -7.599045     -2.327603      9.378278
  H      -8.617543     -4.979474      6.303584
  H      -6.637530     -6.012088      5.373717
  H      -5.771622     -4.461402      5.566241
  H      -7.955073     -6.397865      3.155967
  H      -9.017744     -5.284819      3.991038
  H      -9.386468     -5.403102      1.430789
  H      -7.815249     -4.619035      1.262770
  H      -9.124185     -2.681694      1.334857
  H     -10.424575     -3.449630      2.244500
  H      -9.382879     -3.071311      4.349740
  H      -8.946227     -1.621543      3.458119
  H      -6.941575     -2.489773      4.578254
  H      -6.767433     -2.639666      2.828996
  H      -2.660275      4.551937      6.621405
  H      -1.535847      4.012524      5.356888
  H      -1.103828      3.821830      7.067959
  H      -2.994821      2.165312      7.363272
  H      -3.443644      2.358826      5.665920
  H      -0.762456      1.259722      6.678902
  H      -1.200658      1.471297      4.965671
  H      -3.309466     -2.386089      5.602540
  H      -0.557851     -3.427259      5.664651
  H      -1.989486     -3.681268      4.675563
  H      -3.296475     -3.463500      7.883227
  H      -3.319909     -5.187727      8.265551
  H      -0.798934     -3.448959      8.410593
  H      -1.807092     -3.776729      9.815301
  H      -1.072098     -6.005056     10.005210
  H       0.340317     -5.355337      9.170743
  H      -1.940123     -7.046211      8.077565
  H      -0.209032     -7.273341      7.859887
  H      -1.132232     -6.481372      5.734353
  H      -0.102926     -5.241554      6.417547
  N      -4.385913     -2.505159      4.941325
  H      -4.961680     -1.682139      5.117881
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.219247623683
  N      -2.868350     -3.683507      2.448979
  C      -1.818119     -4.614266      2.053514
  C      -1.903449     -5.936376      2.809270
  N      -3.285810     -6.210784      3.227258
  C      -4.209415     -6.509226      2.119278
  C      -5.616885     -6.234219      2.611981
  N      -5.688117     -4.888316      3.195851
  Mo     -4.027162     -4.113505      4.038536
  N      -3.360206     -5.148867      5.653596
  C      -3.677005     -6.564831      5.651947
  C      -3.341057     -7.235669      4.299471
  H      -4.748797     -6.715639      5.864626
  H      -3.146516     -7.086654      6.461199
  H      -4.098223     -7.989994      4.044047
  H      -2.370311     -7.752185      4.347312
  H      -6.320937     -6.350364      1.769320
  H      -5.900862     -7.006714      3.353970
  H      -3.969657     -5.836330      1.286727
  H      -4.103127     -7.551671      1.767389
  H      -0.805721     -4.193398      2.200470
  H      -1.910564     -4.817268      0.974877
  H      -1.301152     -5.890199      3.724432
  H      -1.495862     -6.760747      2.192682
  C      -1.164496      2.970293      2.210259
  C      -2.540499      3.109437      1.562647
  C      -3.697159      2.864330      2.520992
  O      -3.685758      1.506634      3.034129
  C      -4.280635      0.578934      2.228582
  O      -4.867388      0.841812      1.184592
  N      -4.168897     -0.668418      2.786075
  C      -4.362173     -1.832293      1.964090
  C      -3.101506     -2.590724      1.452752
  C      -3.447047     -3.171223      0.037683
  C      -2.285530     -3.144119     -0.960042
  C      -1.810249     -1.701444     -1.215277
  C      -1.942616     -0.826247      0.049670
  C      -1.866933     -1.671316      1.325948
  C      -9.661067     -1.934428     11.315478
  C      -9.723714     -2.651249      9.967002
  C      -8.350863     -3.128421      9.531386
  O      -8.494096     -3.879505      8.302219
  C      -7.427720     -3.830813      7.443194
  O      -6.374802     -3.254350      7.669885
  N      -7.748903     -4.498622      6.292742
  C      -6.743923     -4.930387      5.339498
  C      -6.995791     -4.552398      3.866172
  C      -8.191432     -5.337598      3.287139
  C      -8.674636     -4.728843      1.971017
  C      -9.318949     -3.347968      2.226082
  C      -8.789506     -2.718168      3.526235
  C      -7.307187     -3.031757      3.734113
  C      -1.962705      3.767310      6.328699
  C      -2.592499      2.375845      6.356575
  C      -1.597776      1.298510      5.965646
  O      -2.282476      0.034566      6.022705
  C      -1.511762     -1.077985      5.737709
  O      -0.422272     -0.988848      5.162727
  N      -2.157427     -2.184899      6.193321
  C      -1.614215     -3.439935      5.734528
  C      -2.181051     -4.702159      6.467130
  C      -2.667561     -4.380831      7.894969
  C      -1.485347     -4.212894      8.850508
  C      -0.746033     -5.552721      9.065697
  C      -0.986349     -6.519941      7.893078
  C      -1.040213     -5.772333      6.557261
  H      -1.021965      3.722891      3.000731
  H      -0.361768      3.102802      1.471261
  H      -1.037252      1.980776      2.671767
  H      -2.642041      2.416652      0.712774
  H      -2.665966      4.125476      1.151926
  H      -4.662331      3.050980      2.031779
  H      -3.610819      3.494959      3.416990
  H      -3.519916     -0.747517      3.566987
  H      -5.001883     -1.522609      1.130642
  H      -4.900503     -2.630321      2.506765
  H      -3.867347     -4.182898      0.145047
  H      -4.260340     -2.563521     -0.388251
  H      -2.599093     -3.618643     -1.902787
  H      -1.441256     -3.741351     -0.585962
  H      -0.762521     -1.721677     -1.553359
  H      -2.394969     -1.253746     -2.033884
  H      -2.902457     -0.287541      0.032573
  H      -1.156621     -0.057236      0.057304
  H      -0.954986     -2.286993      1.295965
  H      -1.771405     -1.042793      2.221814
  H      -8.997444     -1.057696     11.271350
  H      -9.280578     -2.601165     12.104080
  H     -10.656391     -1.585741     11.623257
  H     -10.130061     -1.977925      9.195592
  H     -10.404660     -3.515263     10.029238
  H      -7.903479     -3.791506     10.290638
  H      -7.659790     -2.290823      9.362334
  H      -8.619546     -5.021172      6.333358
  H      -6.628783     -6.026964      5.402687
  H      -5.776576     -4.471540      5.615190
  H      -7.953064     -6.404348      3.186573
  H      -9.010192     -5.288490      4.024372
  H      -9.383040     -5.401357      1.465273
  H      -7.810512     -4.620822      1.295388
  H      -9.111602     -2.679546      1.376009
  H     -10.414305     -3.446240      2.283661
  H      -9.369193     -3.079377      4.390024
  H      -8.930229     -1.627086      3.503043
  H      -6.926634     -2.502113      4.616538
  H      -6.756257     -2.647779      2.866292
  H      -2.694934      4.540440      6.601147
  H      -1.575514      4.011177      5.327737
  H      -1.121452      3.839913      7.034938
  H      -2.980939      2.155480      7.363752
  H      -3.451612      2.327600      5.669740
  H      -0.743035      1.278450      6.663120
  H      -1.201057      1.469702      4.952909
  H      -3.259649     -2.364881      5.580298
  H      -0.516697     -3.431290      5.698361
  H      -1.929339     -3.664149      4.671370
  H      -3.288584     -3.478006      7.860781
  H      -3.317274     -5.203817      8.236678
  H      -0.799978     -3.463028      8.424356
  H      -1.826348     -3.803338      9.812730
  H      -1.084569     -6.028577      9.999441
  H       0.334202     -5.371204      9.182498
  H      -1.928948     -7.065112      8.059480
  H      -0.195098     -7.285126      7.859161
  H      -1.103416     -6.488965      5.725308
  H      -0.077756     -5.253855      6.422565
  N      -4.358524     -2.516993      4.937003
  H      -4.956732     -1.710576      5.117421
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.227462939126
  N      -2.891277     -3.680619      2.399132
  C      -1.840305     -4.606449      1.988608
  C      -1.899800     -5.927603      2.751732
  N      -3.271519     -6.218175      3.192040
  C      -4.219125     -6.520283      2.108607
  C      -5.616647     -6.253765      2.638692
  N      -5.683498     -4.913571      3.236900
  Mo     -4.007045     -4.115468      4.011577
  N      -3.312877     -5.142251      5.608554
  C      -3.631832     -6.557399      5.618531
  C      -3.301173     -7.236335      4.269539
  H      -4.703174     -6.708449      5.831427
  H      -3.098395     -7.072348      6.430161
  H      -4.056652     -7.997940      4.029976
  H      -2.327162     -7.747497      4.310237
  H      -6.337240     -6.365918      1.810107
  H      -5.880573     -7.031727      3.383076
  H      -4.004802     -5.844322      1.270544
  H      -4.119252     -7.561723      1.750657
  H      -0.828878     -4.178661      2.120798
  H      -1.945815     -4.813100      0.911421
  H      -1.285214     -5.870290      3.658577
  H      -1.490345     -6.747796      2.130509
  C      -1.117407      2.941413      2.254563
  C      -2.492205      3.122563      1.613992
  C      -3.653385      2.874524      2.567903
  O      -3.666597      1.505802      3.048328
  C      -4.267200      0.602349      2.218336
  O      -4.833524      0.890631      1.169592
  N      -4.172991     -0.650822      2.750581
  C      -4.381677     -1.808298      1.921773
  C      -3.126898     -2.581735      1.415244
  C      -3.477496     -3.153209     -0.003996
  C      -2.315715     -3.117888     -1.002148
  C      -1.837079     -1.673945     -1.246801
  C      -1.963948     -0.809005      0.025542
  C      -1.889110     -1.665899      1.293984
  C      -9.699168     -1.858251     11.280805
  C      -9.754459     -2.608557      9.951312
  C      -8.384421     -3.096744      9.528893
  O      -8.528436     -3.873040      8.317862
  C      -7.461133     -3.840459      7.463467
  O      -6.412300     -3.257523      7.681676
  N      -7.769996     -4.534361      6.327092
  C      -6.747867     -4.956253      5.390839
  C      -6.993036     -4.588940      3.911344
  C      -8.174150     -5.396287      3.333137
  C      -8.664500     -4.802049      2.013593
  C      -9.330629     -3.431488      2.262264
  C      -8.815255     -2.788541      3.561804
  C      -7.329035     -3.076537      3.772388
  C      -1.961035      3.772347      6.329969
  C      -2.572398      2.376374      6.353859
  C      -1.557621      1.307645      5.986487
  O      -2.228683      0.039668      6.038807
  C      -1.441702     -1.067819      5.787559
  O      -0.316797     -0.974068      5.284141
  N      -2.119845     -2.179958      6.190806
  C      -1.558711     -3.431297      5.743909
  C      -2.157241     -4.697220      6.444026
  C      -2.693338     -4.381477      7.857699
  C      -1.542186     -4.215719      8.852776
  C      -0.803376     -5.553226      9.082525
  C      -1.002711     -6.516585      7.897695
  C      -1.017903     -5.766367      6.561548
  H      -0.958719      3.670196      3.064218
  H      -0.313754      3.079464      1.516453
  H      -1.007693      1.937697      2.689878
  H      -2.608385      2.454240      0.746547
  H      -2.599667      4.150743      1.229020
  H      -4.614758      3.090564      2.082614
  H      -3.557095      3.479736      3.479843
  H      -3.552854     -0.753859      3.552400
  H      -5.003553     -1.478525      1.081458
  H      -4.955630     -2.580753      2.467511
  H      -3.896419     -4.166317      0.099060
  H      -4.290831     -2.542755     -0.426295
  H      -2.629731     -3.584437     -1.948728
  H      -1.471821     -3.718391     -0.632088
  H      -0.789752     -1.693961     -1.587045
  H      -2.421857     -1.217568     -2.061072
  H      -2.922305     -0.267230      0.014383
  H      -1.175374     -0.042108      0.039135
  H      -0.978552     -2.282922      1.258149
  H      -1.792439     -1.043628      2.193956
  H      -9.037703     -0.984440     11.214542
  H      -9.323584     -2.501728     12.087899
  H     -10.693979     -1.503018     11.576933
  H     -10.156055     -1.957583      9.161392
  H     -10.434618     -3.469076     10.034641
  H      -7.942004     -3.740802     10.303620
  H      -7.689869     -2.269230      9.337500
  H      -8.633127     -5.064231      6.368257
  H      -6.614174     -6.050718      5.460403
  H      -5.793986     -4.479100      5.682150
  H      -7.919338     -6.458976      3.237918
  H      -8.994710     -5.355468      4.068914
  H      -9.360840     -5.487514      1.509777
  H      -7.801962     -4.683081      1.337861
  H      -9.131754     -2.764164      1.410129
  H     -10.423697     -3.546510      2.318304
  H      -9.390081     -3.155624      4.425962
  H      -8.973223     -1.700640      3.534704
  H      -6.959204     -2.537691      4.652838
  H      -6.785076     -2.686090      2.903296
  H      -2.707964      4.537710      6.586232
  H      -1.560576      4.015498      5.336924
  H      -1.133384      3.857590      7.048091
  H      -2.974484      2.158112      7.353185
  H      -3.418324      2.316586      5.654300
  H      -0.715157      1.299206      6.696609
  H      -1.144153      1.475605      4.981964
  H      -3.186532     -2.314086      5.519221
  H      -0.460224     -3.429569      5.763897
  H      -1.828554     -3.613151      4.663523
  H      -3.317923     -3.479782      7.808475
  H      -3.352374     -5.208166      8.173633
  H      -0.844880     -3.460628      8.454482
  H      -1.916045     -3.813738      9.806603
  H      -1.168838     -6.035601     10.003435
  H       0.272952     -5.367071      9.234265
  H      -1.948465     -7.066446      8.033972
  H      -0.207410     -7.278550      7.885551
  H      -1.056837     -6.478770      5.723788
  H      -0.052022     -5.245563      6.457073
  N      -4.323030     -2.515135      4.909121
  H      -4.943330     -1.727929      5.089968
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.237536478925
  N      -2.916751     -3.672773      2.353805
  C      -1.866125     -4.594876      1.919140
  C      -1.893770     -5.920633      2.680836
  N      -3.252330     -6.231990      3.149568
  C      -4.227677     -6.534872      2.092590
  C      -5.614251     -6.282039      2.664402
  N      -5.683404     -4.946780      3.283251
  Mo     -3.989618     -4.126800      3.990987
  N      -3.262931     -5.153364      5.566434
  C      -3.575046     -6.573077      5.578329
  C      -3.248806     -7.250173      4.226486
  H      -4.644853     -6.731640      5.791654
  H      -3.034541     -7.082891      6.387337
  H      -4.001000     -8.019217      4.000373
  H      -2.270139     -7.754067      4.252867
  H      -6.349438     -6.391355      1.849612
  H      -5.852237     -7.069737      3.407464
  H      -4.042041     -5.851504      1.253254
  H      -4.133823     -7.573212      1.723543
  H      -0.855376     -4.161582      2.036060
  H      -1.988275     -4.799027      0.843287
  H      -1.262595     -5.856541      3.576150
  H      -1.485274     -6.731848      2.047133
  C      -1.032335      2.910930      2.295546
  C      -2.402430      3.137413      1.659003
  C      -3.572601      2.892289      2.603914
  O      -3.621564      1.514966      3.054782
  C      -4.232894      0.639762      2.201030
  O      -4.776953      0.960491      1.149539
  N      -4.172195     -0.620628      2.712177
  C      -4.405628     -1.770773      1.876360
  C      -3.156107     -2.566251      1.378675
  C      -3.510669     -3.127000     -0.045345
  C      -2.346765     -3.088338     -1.042222
  C      -1.857889     -1.645701     -1.275751
  C      -1.977713     -0.789440      0.002983
  C      -1.910935     -1.657701      1.264393
  C      -9.735213     -1.733994     11.223702
  C      -9.789801     -2.552773      9.929104
  C      -8.416544     -3.048688      9.521204
  O      -8.572061     -3.877953      8.343554
  C      -7.506852     -3.868710      7.490295
  O      -6.463605     -3.266666      7.691935
  N      -7.807204     -4.592842      6.371655
  C      -6.766536     -5.005340      5.456867
  C      -6.997968     -4.640589      3.968646
  C      -8.170975     -5.460587      3.387156
  C      -8.664018     -4.866783      2.066836
  C      -9.341939     -3.500528      2.314048
  C      -8.836106     -2.854443      3.615976
  C      -7.347043     -3.130439      3.830261
  C      -2.020031      3.789908      6.320163
  C      -2.603605      2.372752      6.373413
  C      -1.569202      1.321460      6.012660
  O      -2.215342      0.035335      6.082315
  C      -1.407226     -1.057271      5.850821
  O      -0.267713     -0.945085      5.405292
  N      -2.095027     -2.181595      6.194680
  C      -1.505249     -3.425252      5.757096
  C      -2.125800     -4.704307      6.421933
  C      -2.705399     -4.401587      7.825467
  C      -1.583256     -4.234554      8.851452
  C      -0.834838     -5.566807      9.085927
  C      -0.993134     -6.524607      7.890266
  C      -0.982507     -5.767075      6.558229
  H      -0.857410      3.615786      3.122651
  H      -0.225960      3.049706      1.560751
  H      -0.944808      1.894856      2.705440
  H      -2.531577      2.493095      0.775682
  H      -2.486818      4.176725      1.298864
  H      -4.526252      3.141936      2.118693
  H      -3.468378      3.473007      3.531150
  H      -3.581388     -0.754048      3.527842
  H      -5.004196     -1.419644      1.028053
  H      -5.023023     -2.509407      2.424719
  H      -3.932793     -4.139402      0.051751
  H      -4.319981     -2.509852     -0.465117
  H      -2.661813     -3.545715     -1.992905
  H      -1.506200     -3.695660     -0.675516
  H      -0.810538     -1.671064     -1.615810
  H      -2.438490     -1.178828     -2.087007
  H      -2.931519     -0.240100     -0.004929
  H      -1.183367     -0.028453      0.023887
  H      -1.004672     -2.280565      1.225307
  H      -1.811925     -1.041636      2.168648
  H      -9.084592     -0.850110     11.110480
  H      -9.344922     -2.334905     12.065120
  H     -10.735417     -1.378518     11.505349
  H     -10.206083     -1.942283      9.106438
  H     -10.460967     -3.420850     10.057298
  H      -7.961194     -3.657761     10.324187
  H      -7.720652     -2.227454      9.282583
  H      -8.666048     -5.130815      6.412377
  H      -6.614854     -6.096904      5.532895
  H      -5.831320     -4.507771      5.771707
  H      -7.907832     -6.520828      3.291415
  H      -8.993755     -5.427529      4.120495
  H      -9.354044     -5.557599      1.559976
  H      -7.800675     -4.739385      1.393316
  H      -9.145047     -2.830298      1.462816
  H     -10.434922     -3.624388      2.366327
  H      -9.410088     -3.227827      4.478122
  H      -9.002780     -1.767230      3.588962
  H      -6.983027     -2.588004      4.712688
  H      -6.803589     -2.733658      2.962473
  H      -2.781345      4.540888      6.572455
  H      -1.635949      4.029856      5.314369
  H      -1.181532      3.908323      7.032089
  H      -2.990877      2.157126      7.384365
  H      -3.459254      2.282229      5.679061
  H      -0.716811      1.342470      6.718219
  H      -1.166338      1.486379      5.000099
  H      -3.122667     -2.288070      5.488295
  H      -0.410942     -3.417092      5.831913
  H      -1.721694     -3.558897      4.662494
  H      -3.340458     -3.504625      7.769645
  H      -3.364375     -5.237386      8.115471
  H      -0.884627     -3.468217      8.479603
  H      -1.985394     -3.845497      9.799232
  H      -1.217357     -6.061109      9.993128
  H       0.233981     -5.369938      9.265801
  H      -1.935364     -7.084481      8.002059
  H      -0.190775     -7.278824      7.892333
  H      -0.997133     -6.472565      5.713073
  H      -0.019438     -5.238683      6.481204
  N      -4.290391     -2.528891      4.900695
  H      -4.930663     -1.761937      5.093944
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.240643567084
  N      -2.935521     -3.672609      2.312971
  C      -1.888319     -4.597625      1.872760
  C      -1.896234     -5.919502      2.640507
  N      -3.243956     -6.243101      3.125964
  C      -4.238341     -6.546703      2.088595
  C      -5.614818     -6.303425      2.685320
  N      -5.685248     -4.971236      3.317403
  Mo     -3.978104     -4.137117      3.967274
  N      -3.230277     -5.148699      5.533727
  C      -3.544180     -6.571963      5.554073
  C      -3.218832     -7.255056      4.205484
  H      -4.615490     -6.728290      5.764515
  H      -3.003973     -7.076322      6.364673
  H      -3.967519     -8.031015      3.990427
  H      -2.237518     -7.752109      4.225655
  H      -6.356958     -6.412342      1.878604
  H      -5.834968     -7.097041      3.424802
  H      -4.071074     -5.860111      1.249713
  H      -4.150685     -7.583291      1.713952
  H      -0.878466     -4.160730      1.978727
  H      -2.020948     -4.809713      0.801104
  H      -1.256490     -5.844380      3.529289
  H      -1.487576     -6.728469      2.003997
  C      -0.965093      2.840016      2.319236
  C      -2.308626      3.109509      1.639883
  C      -3.513459      2.908246      2.552161
  O      -3.610467      1.537287      3.011079
  C      -4.212120      0.671296      2.139103
  O      -4.715267      1.003244      1.069975
  N      -4.184818     -0.592957      2.647953
  C      -4.422112     -1.744692      1.810824
  C      -3.171597     -2.561182      1.337013
  C      -3.517945     -3.118935     -0.090719
  C      -2.349425     -3.075541     -1.083144
  C      -1.857439     -1.633631     -1.308637
  C      -1.979283     -0.782134     -0.026910
  C      -1.922890     -1.655078      1.231224
  C      -9.769434     -1.768960     11.258066
  C      -9.826544     -2.544811      9.958412
  C      -8.471428     -3.089535      9.554567
  O      -8.637846     -3.884861      8.365530
  C      -7.560863     -3.894968      7.522255
  O      -6.503502     -3.323884      7.741592
  N      -7.852076     -4.618860      6.402383
  C      -6.795922     -5.032396      5.507896
  C      -7.002637     -4.663732      4.012381
  C      -8.182245     -5.476901      3.431825
  C      -8.672652     -4.875494      2.112248
  C      -9.339229     -3.500611      2.358465
  C      -8.826766     -2.858439      3.659171
  C      -7.337800     -3.147357      3.874295
  C      -2.058898      3.777044      6.376063
  C      -2.631623      2.380695      6.365799
  C      -1.578922      1.332898      6.040954
  O      -2.216749      0.057651      6.065570
  C      -1.389610     -1.034144      5.871719
  O      -0.202366     -0.915347      5.520433
  N      -2.090710     -2.165809      6.168941
  C      -1.469640     -3.404772      5.756989
  C      -2.105543     -4.685391      6.404931
  C      -2.708396     -4.374780      7.795088
  C      -1.605337     -4.199289      8.836150
  C      -0.850604     -5.524883      9.088145
  C      -0.984451     -6.490470      7.901128
  C      -0.960649     -5.743151      6.566265
  H      -0.789722      3.542873      3.147690
  H      -0.133037      2.946027      1.606711
  H      -0.924095      1.823439      2.737072
  H      -2.432237      2.463187      0.757077
  H      -2.350384      4.149573      1.270749
  H      -4.445915      3.181768      2.035361
  H      -3.421944      3.493296      3.480556
  H      -3.629818     -0.739001      3.495373
  H      -4.989998     -1.385228      0.946235
  H      -5.078850     -2.443645      2.358485
  H      -3.938574     -4.131876      0.002024
  H      -4.324640     -2.501217     -0.513254
  H      -2.660146     -3.528751     -2.037112
  H      -1.510793     -3.683919     -0.716394
  H      -0.809686     -1.660976     -1.645789
  H      -2.433253     -1.162627     -2.119679
  H      -2.930203     -0.230259     -0.037670
  H      -1.183884     -0.023076      0.002632
  H      -1.018716     -2.279656      1.196182
  H      -1.829520     -1.041246      2.137247
  H      -9.084438     -0.926316     11.172976
  H      -9.427591     -2.393952     12.076998
  H     -10.756357     -1.377475     11.534885
  H     -10.196480     -1.908631      9.156574
  H     -10.531660     -3.373300     10.057914
  H      -8.059706     -3.725117     10.340436
  H      -7.734761     -2.311073      9.339598
  H      -8.716635     -5.149867      6.429333
  H      -6.643107     -6.121469      5.587294
  H      -5.879997     -4.527660      5.848891
  H      -7.928180     -6.540266      3.337121
  H      -9.005256     -5.437511      4.164217
  H      -9.369800     -5.560940      1.606002
  H      -7.808237     -4.754556      1.438671
  H      -9.136513     -2.830781      1.506931
  H     -10.434497     -3.615334      2.410793
  H      -9.403238     -3.228662      4.521157
  H      -8.985181     -1.768646      3.631394
  H      -6.968033     -2.606365      4.758332
  H      -6.786855     -2.754990      3.007345
  H      -2.833013      4.526540      6.602400
  H      -1.620376      4.026123      5.409006
  H      -1.274856      3.872414      7.121442
  H      -3.072176      2.156827      7.340346
  H      -3.436830      2.308352      5.635404
  H      -0.771401      1.341537      6.778882
  H      -1.125542      1.501530      5.056697
  H      -3.082352     -2.267633      5.452732
  H      -0.381395     -3.382189      5.879415
  H      -1.632368     -3.510253      4.657409
  H      -3.346846     -3.482004      7.723408
  H      -3.366721     -5.209453      8.077150
  H      -0.907659     -3.431800      8.473672
  H      -2.023168     -3.809146      9.773580
  H      -1.241257     -6.015720      9.990165
  H       0.212074     -5.320998      9.281823
  H      -1.922068     -7.054158      8.005833
  H      -0.177622     -7.239639      7.919848
  H      -0.961305     -6.450394      5.725347
  H      -0.000454     -5.213479      6.501181
  N      -4.270388     -2.538062      4.867020
  H      -4.927348     -1.779524      5.068374
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.245334855059
  N      -2.942012     -3.679503      2.289586
  C      -1.897724     -4.598756      1.839590
  C      -1.889800     -5.918844      2.602520
  N      -3.227846     -6.255641      3.092651
  C      -4.234435     -6.543012      2.066419
  C      -5.602540     -6.316834      2.685224
  N      -5.670709     -4.999805      3.346534
  Mo     -3.956256     -4.168061      3.950825
  N      -3.193416     -5.181336      5.497541
  C      -3.513806     -6.601055      5.510515
  C      -3.187683     -7.272780      4.161101
  H      -4.587794     -6.750383      5.714596
  H      -2.977001     -7.112515      6.318848
  H      -3.930920     -8.053360      3.944830
  H      -2.202624     -7.761876      4.172959
  H      -6.353162     -6.410404      1.882333
  H      -5.809262     -7.127140      3.410475
  H      -4.081603     -5.841613      1.237615
  H      -4.149755     -7.573108      1.673010
  H      -0.889003     -4.157907      1.937551
  H      -2.038949     -4.811828      0.769987
  H      -1.246471     -5.841386      3.488342
  H      -1.478494     -6.721125      1.958772
  C      -0.970927      2.849330      2.337681
  C      -2.324591      3.135210      1.693114
  C      -3.508401      2.912455      2.620324
  O      -3.596073      1.531354      3.050674
  C      -4.196424      0.680930      2.161586
  O      -4.695368      1.036133      1.097763
  N      -4.177902     -0.596437      2.648283
  C      -4.424932     -1.733952      1.794292
  C      -3.180283     -2.558476      1.323332
  C      -3.527583     -3.110222     -0.106931
  C      -2.364067     -3.059413     -1.104391
  C      -1.874412     -1.616573     -1.322948
  C      -1.989773     -0.772380     -0.035186
  C      -1.931898     -1.651657      1.218505
  C      -9.785351     -1.607847     11.173913
  C      -9.847617     -2.466581      9.912153
  C      -8.483809     -3.016653      9.534782
  O      -8.644346     -3.872704      8.373280
  C      -7.564387     -3.916839      7.532442
  O      -6.507183     -3.335365      7.732993
  N      -7.854148     -4.672783      6.429041
  C      -6.790138     -5.086062      5.541118
  C      -6.981934     -4.699026      4.049248
  C      -8.162271     -5.502018      3.458733
  C      -8.654296     -4.883979      2.147947
  C      -9.316299     -3.511648      2.413977
  C      -8.798476     -2.887143      3.722083
  C      -7.310248     -3.180490      3.931672
  C      -2.114080      3.787778      6.337359
  C      -2.665274      2.361523      6.387085
  C      -1.604809      1.335269      6.039334
  O      -2.222973      0.036658      6.105120
  C      -1.379896     -1.045004      5.920174
  O      -0.178693     -0.910900      5.616449
  N      -2.083387     -2.191450      6.164871
  C      -1.437224     -3.423884      5.759612
  C      -2.085339     -4.708251      6.388051
  C      -2.710816     -4.404921      7.770655
  C      -1.628221     -4.230371      8.837356
  C      -0.873469     -5.555405      9.094932
  C      -0.985353     -6.517052      7.899478
  C      -0.942645     -5.765217      6.565375
  H      -0.778805      3.530579      3.180367
  H      -0.154776      2.973374      1.613908
  H      -0.923692      1.821476      2.725986
  H      -2.465438      2.509462      0.799028
  H      -2.371348      4.182492      1.350756
  H      -4.447481      3.195959      2.128100
  H      -3.399247      3.477702      3.556123
  H      -3.645247     -0.760088      3.508007
  H      -4.973486     -1.354200      0.926781
  H      -5.105104     -2.408711      2.328768
  H      -3.942829     -4.125576     -0.017525
  H      -4.337480     -2.493662     -0.524250
  H      -2.677937     -3.507665     -2.059869
  H      -1.523317     -3.669051     -0.745199
  H      -0.828783     -1.643412     -1.666129
  H      -2.453724     -1.140196     -2.128153
  H      -2.938752     -0.218481     -0.040714
  H      -1.193524     -0.014787     -0.003371
  H      -1.028671     -2.276798      1.178212
  H      -1.837517     -1.041923      2.127196
  H      -9.113302     -0.748509     11.036131
  H      -9.419387     -2.186171     12.035012
  H     -10.779694     -1.217701     11.432791
  H     -10.237804     -1.874783      9.069825
  H     -10.541403     -3.308632     10.060176
  H      -8.057987     -3.618144     10.353604
  H      -7.753091     -2.235517      9.286967
  H      -8.720416     -5.200312      6.457485
  H      -6.637124     -6.175823      5.614441
  H      -5.891607     -4.579803      5.901895
  H      -7.910033     -6.564693      3.351445
  H      -8.984675     -5.469813      4.191857
  H      -9.354006     -5.562313      1.635392
  H      -7.792206     -4.755433      1.474203
  H      -9.114637     -2.831538      1.571310
  H     -10.410701     -3.626135      2.467120
  H      -9.372057     -3.269219      4.580203
  H      -8.955508     -1.797114      3.709581
  H      -6.937936     -2.652849      4.822549
  H      -6.757486     -2.779416      3.071619
  H      -2.894258      4.520131      6.583849
  H      -1.728031      4.035382      5.335502
  H      -1.287908      3.924244      7.053249
  H      -3.055612      2.139751      7.394821
  H      -3.509651      2.249404      5.686806
  H      -0.764402      1.377151      6.751993
  H      -1.192950      1.505601      5.030719
  H      -3.045394     -2.291884      5.445515
  H      -0.353550     -3.389062      5.924568
  H      -1.556989     -3.506767      4.654247
  H      -3.352741     -3.517944      7.690876
  H      -3.371152     -5.246373      8.036188
  H      -0.924277     -3.453569      8.495143
  H      -2.066120     -3.850446      9.772003
  H      -1.278637     -6.054367      9.988957
  H       0.186972     -5.346845      9.309837
  H      -1.924178     -7.086296      7.987100
  H      -0.176172     -7.263868      7.929507
  H      -0.932694     -6.467846      5.719602
  H       0.019847     -5.234133      6.517330
  N      -4.247297     -2.580588      4.855509
  H      -4.913498     -1.833238      5.075218
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.247873044284
  N      -2.972429     -3.672162      2.253646
  C      -1.930627     -4.580429      1.777893
  C      -1.889533     -5.898144      2.544640
  N      -3.214657     -6.255226      3.057783
  C      -4.246982     -6.540122      2.052519
  C      -5.606630     -6.335955      2.705648
  N      -5.668067     -5.032917      3.391123
  Mo     -3.944431     -4.185233      3.936256
  N      -3.142908     -5.193236      5.463923
  C      -3.454956     -6.611633      5.480275
  C      -3.137498     -7.274485      4.125617
  H      -4.527211     -6.763333      5.692819
  H      -2.907600     -7.122212      6.283913
  H      -3.868024     -8.073106      3.921158
  H      -2.139468     -7.741659      4.121788
  H      -6.375084     -6.419195      1.914447
  H      -5.793862     -7.161033      3.421828
  H      -4.121013     -5.826633      1.225486
  H      -4.163408     -7.565593      1.645353
  H      -0.920390     -4.129072      1.848275
  H      -2.097133     -4.797481      0.709273
  H      -1.232187     -5.810352      3.420177
  H      -1.476560     -6.694564      1.893994
  C      -0.846831      2.728448      2.393572
  C      -2.184396      3.077799      1.746468
  C      -3.382103      2.888128      2.665263
  O      -3.523787      1.508140      3.084826
  C      -4.150225      0.689561      2.186846
  O      -4.635394      1.071241      1.126416
  N      -4.164903     -0.590696      2.654903
  C      -4.449907     -1.708597      1.784568
  C      -3.220728     -2.545514      1.301577
  C      -3.578995     -3.095271     -0.127062
  C      -2.423981     -3.045027     -1.133428
  C      -1.928811     -1.604008     -1.352421
  C      -2.026407     -0.762338     -0.061574
  C      -1.966768     -1.646598      1.188031
  C      -9.825085     -1.475961     11.082163
  C      -9.878447     -2.390056      9.849266
  C      -8.515428     -2.970464      9.518833
  O      -8.667042     -3.869997      8.381429
  C      -7.577884     -3.944657      7.554495
  O      -6.520110     -3.358707      7.748739
  N      -7.859177     -4.729710      6.466873
  C      -6.783244     -5.139217      5.585411
  C      -6.969675     -4.738055      4.098403
  C      -8.148343     -5.531102      3.493177
  C      -8.637479     -4.898958      2.188798
  C      -9.297835     -3.531258      2.471374
  C      -8.781840     -2.923064      3.788655
  C      -7.295771     -3.219657      3.998084
  C      -2.261542      3.769905      6.392259
  C      -2.779652      2.336020      6.421478
  C      -1.692315      1.338864      6.068742
  O      -2.277440      0.024849      6.130753
  C      -1.408879     -1.020924      5.935045
  O      -0.248509     -0.849579      5.616626
  N      -2.080258     -2.184883      6.139756
  C      -1.407903     -3.411185      5.740242
  C      -2.053140     -4.698505      6.360960
  C      -2.687795     -4.399284      7.739606
  C      -1.615619     -4.208058      8.810060
  C      -0.846414     -5.523811      9.071608
  C      -0.946755     -6.492862      7.881098
  C      -0.906727     -5.749169      6.544347
  H      -0.632364      3.387169      3.248558
  H      -0.021285      2.831852      1.676042
  H      -0.843541      1.693193      2.764373
  H      -2.344216      2.471474      0.842835
  H      -2.187219      4.130746      1.418362
  H      -4.307597      3.211778      2.171774
  H      -3.258137      3.439741      3.605796
  H      -3.655663     -0.784850      3.509997
  H      -4.985609     -1.298838      0.923020
  H      -5.153403     -2.364790      2.310172
  H      -3.989728     -4.112380     -0.035805
  H      -4.394013     -2.480644     -0.537601
  H      -2.746893     -3.489949     -2.087155
  H      -1.582530     -3.660314     -0.782162
  H      -0.886180     -1.637574     -1.706142
  H      -2.512855     -1.120493     -2.150625
  H      -2.970201     -0.197675     -0.059048
  H      -1.222005     -0.012232     -0.032767
  H      -1.068245     -2.279966      1.136648
  H      -1.860064     -1.040866      2.098178
  H      -9.141839     -0.626430     10.921546
  H      -9.476162     -2.024307     11.977308
  H     -10.818126     -1.063756     11.308339
  H     -10.250883     -1.825719      8.973230
  H     -10.583477     -3.222166     10.016823
  H      -8.105920     -3.549234     10.370123
  H      -7.772800     -2.202241      9.254633
  H      -8.726550     -5.256602      6.493746
  H      -6.621766     -6.230441      5.655361
  H      -5.897213     -4.623294      5.963595
  H      -7.894503     -6.591817      3.373750
  H      -8.973406     -5.508173      4.223987
  H      -9.336402     -5.570425      1.667392
  H      -7.774647     -4.762223      1.517758
  H      -9.093962     -2.841988      1.637481
  H     -10.391787     -3.645750      2.520907
  H      -9.356007     -3.315914      4.641390
  H      -8.938688     -1.833970      3.789105
  H      -6.924781     -2.704376      4.894240
  H      -6.740265     -2.810855      3.145054
  H      -3.060000      4.482585      6.640285
  H      -1.875425      4.035783      5.400844
  H      -1.440949      3.913742      7.111841
  H      -3.168761      2.095690      7.418828
  H      -3.618903      2.216666      5.718512
  H      -0.847576      1.398266      6.778224
  H      -1.290412      1.524505      5.061981
  H      -3.019301     -2.295037      5.437573
  H      -0.331069     -3.357214      5.939287
  H      -1.494460     -3.486090      4.634369
  H      -3.343465     -3.523258      7.655748
  H      -3.335758     -5.250639      8.003847
  H      -0.921259     -3.422708      8.471672
  H      -2.064045     -3.833260      9.742305
  H      -1.247344     -6.023499      9.966373
  H       0.210447     -5.303451      9.287311
  H      -1.880781     -7.069664      7.969506
  H      -0.131718     -7.232833      7.917000
  H      -0.893851     -6.454058      5.700842
  H       0.053590     -5.215388      6.494959
  N      -4.240409     -2.605536      4.845083
  H      -4.906909     -1.873621      5.086615
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.251073189840
  N      -2.983360     -3.680480      2.233110
  C      -1.952035     -4.593501      1.745358
  C      -1.899434     -5.903688      2.524451
  N      -3.219316     -6.263391      3.053198
  C      -4.267571     -6.546988      2.060354
  C      -5.620940     -6.343848      2.725689
  N      -5.666559     -5.047566      3.424046
  Mo     -3.936872     -4.193966      3.929407
  N      -3.121937     -5.190838      5.453025
  C      -3.439320     -6.608319      5.482216
  C      -3.126768     -7.277451      4.128183
  H      -4.512127     -6.751990      5.697978
  H      -2.892864     -7.118311      6.288319
  H      -3.848714     -8.087262      3.933421
  H      -2.122852     -7.731114      4.120093
  H      -6.393969     -6.415917      1.939656
  H      -5.809885     -7.175199      3.432652
  H      -4.150148     -5.832407      1.233716
  H      -4.190936     -7.571473      1.648834
  H      -0.939593     -4.143918      1.793995
  H      -2.135561     -4.821415      0.679945
  H      -1.235436     -5.804770      3.394245
  H      -1.487249     -6.703608      1.877453
  C      -0.799278      2.707983      2.385671
  C      -2.135512      3.076554      1.745840
  C      -3.332481      2.889490      2.667745
  O      -3.482426      1.508417      3.084803
  C      -4.107897      0.696267      2.181495
  O      -4.591733      1.084667      1.122949
  N      -4.136786     -0.581732      2.644703
  C      -4.440633     -1.690978      1.766959
  C      -3.225074     -2.549249      1.286215
  C      -3.592651     -3.095824     -0.142229
  C      -2.442113     -3.052611     -1.153947
  C      -1.931732     -1.615549     -1.373470
  C      -2.010604     -0.775723     -0.080436
  C      -1.958195     -1.664866      1.166898
  C      -9.869492     -1.594222     11.129334
  C      -9.924324     -2.466392      9.883316
  C      -8.562092     -3.039493      9.544944
  O      -8.706672     -3.900038      8.390697
  C      -7.609150     -3.960760      7.572700
  O      -6.548560     -3.384448      7.783774
  N      -7.878816     -4.746041      6.486047
  C      -6.793966     -5.150192      5.607151
  C      -6.965277     -4.734122      4.122667
  C      -8.154143     -5.500786      3.500056
  C      -8.624621     -4.849295      2.197210
  C      -9.265697     -3.473828      2.487432
  C      -8.749540     -2.886213      3.814155
  C      -7.269401     -3.209258      4.032157
  C      -2.279910      3.814917      6.307770
  C      -2.793923      2.365361      6.384584
  C      -1.706026      1.362129      6.042351
  O      -2.284891      0.040796      6.121420
  C      -1.406053     -1.003638      5.950988
  O      -0.211646     -0.828766      5.716482
  N      -2.085525     -2.172218      6.119959
  C      -1.397458     -3.400865      5.746437
  C      -2.051278     -4.684888      6.361577
  C      -2.695805     -4.382981      7.733604
  C      -1.632845     -4.185249      8.811109
  C      -0.862069     -5.497927      9.083436
  C      -0.956125     -6.473934      7.898258
  C      -0.907620     -5.737924      6.557597
  H      -0.577503      3.353451      3.249483
  H       0.026727      2.813172      1.668002
  H      -0.804529      1.667546      2.741221
  H      -2.303077      2.479914      0.836752
  H      -2.128643      4.132531      1.427648
  H      -4.258428      3.221065      2.179434
  H      -3.201108      3.438154      3.609245
  H      -3.650894     -0.788257      3.508212
  H      -4.955033     -1.258102      0.901483
  H      -5.171923     -2.329594      2.284968
  H      -4.006179     -4.112194     -0.050232
  H      -4.408380     -2.478377     -0.549085
  H      -2.774394     -3.492676     -2.106879
  H      -1.604596     -3.678301     -0.807589
  H      -0.891102     -1.660889     -1.734337
  H      -2.515973     -1.122014     -2.167044
  H      -2.946263     -0.195020     -0.073163
  H      -1.193653     -0.037234     -0.052323
  H      -1.067559     -2.310429      1.109017
  H      -1.838815     -1.062615      2.077749
  H      -9.181344     -0.749298     10.990497
  H      -9.525617     -2.163976     12.000366
  H     -10.861504     -1.185379     11.366381
  H     -10.288573     -1.881492      9.028546
  H     -10.635327     -3.293286     10.028185
  H      -8.163674     -3.642713     10.373171
  H      -7.815286     -2.267654      9.307968
  H      -8.747953     -5.270500      6.505709
  H      -6.638276     -6.241997      5.668416
  H      -5.909706     -4.635649      6.006062
  H      -7.914666     -6.564473      3.373444
  H      -8.985736     -5.472546      4.224633
  H      -9.331104     -5.504785      1.665450
  H      -7.754101     -4.719666      1.532536
  H      -9.044136     -2.779959      1.660328
  H     -10.363319     -3.570780      2.528151
  H      -9.336084     -3.278313      4.660410
  H      -8.889717     -1.794980      3.822328
  H      -6.897063     -2.708169      4.934090
  H      -6.700090     -2.802355      3.186457
  H      -3.077688      4.533368      6.548188
  H      -1.909031      4.058616      5.293928
  H      -1.446797      3.988044      7.020014
  H      -3.169655      2.146351      7.402818
  H      -3.643550      2.218923      5.688831
  H      -0.858103      1.436519      6.748985
  H      -1.310433      1.535683      5.027450
  H      -2.998565     -2.283335      5.421889
  H      -0.328756     -3.336584      5.987389
  H      -1.447142     -3.479204      4.637831
  H      -3.353450     -3.509351      7.640522
  H      -3.342530     -5.235753      7.997098
  H      -0.939307     -3.399117      8.476557
  H      -2.090001     -3.809841      9.738119
  H      -1.265667     -5.993000      9.979254
  H       0.193211     -5.275100      9.302749
  H      -1.890267     -7.051007      7.984345
  H      -0.140716     -7.212930      7.943874
  H      -0.893653     -6.446241      5.716751
  H       0.055699     -5.207904      6.510301
  N      -4.234056     -2.608877      4.820517
  H      -4.894949     -1.881885      5.074468
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.251900320533
  N      -2.982168     -3.703115      2.215416
  C      -1.958890     -4.623821      1.717963
  C      -1.900435     -5.932159      2.503766
  N      -3.217429     -6.294463      3.047300
  C      -4.273846     -6.578184      2.062839
  C      -5.623348     -6.377386      2.734986
  N      -5.659172     -5.086686      3.444130
  Mo     -3.923433     -4.223349      3.920106
  N      -3.095511     -5.215150      5.443414
  C      -3.419847     -6.633107      5.481314
  C      -3.115431     -7.306098      4.125992
  H      -4.491989     -6.769752      5.702346
  H      -2.874613     -7.146521      6.286338
  H      -3.831231     -8.120363      3.936147
  H      -2.109271     -7.750445      4.112129
  H      -6.396142     -6.441313      1.953272
  H      -5.815054     -7.215412      3.433714
  H      -4.160346     -5.862376      1.239465
  H      -4.198866     -7.601345      1.647393
  H      -0.947235     -4.180721      1.752554
  H      -2.150591     -4.858696      0.657596
  H      -1.231967     -5.826570      3.368499
  H      -1.489041     -6.734813      1.859104
  C      -0.908555      2.771701      2.387680
  C      -2.241355      3.104710      1.715399
  C      -3.451829      2.912685      2.622644
  O      -3.573068      1.536770      3.070308
  C      -4.155445      0.690000      2.167626
  O      -4.631019      1.048352      1.093886
  N      -4.159535     -0.586590      2.640243
  C      -4.433091     -1.699455      1.757237
  C      -3.219702     -2.557235      1.278699
  C      -3.590564     -3.082104     -0.158850
  C      -2.444461     -3.017163     -1.175977
  C      -1.936081     -1.574559     -1.374836
  C      -2.009740     -0.757922     -0.065933
  C      -1.953402     -1.667566      1.168196
  C      -9.888048     -1.492973     11.035557
  C      -9.943611     -2.434499      9.822280
  C      -8.567007     -2.988293      9.507015
  O      -8.697178     -3.899435      8.381166
  C      -7.598217     -3.969258      7.570975
  O      -6.549266     -3.363801      7.765359
  N      -7.863956     -4.778480      6.502900
  C      -6.783517     -5.181082      5.617367
  C      -6.955002     -4.758165      4.137526
  C      -8.155881     -5.504778      3.512226
  C      -8.620359     -4.840863      2.215393
  C      -9.245898     -3.460490      2.515972
  C      -8.723431     -2.887728      3.844665
  C      -7.248455     -3.229802      4.057514
  C      -2.172494      3.770175      6.414385
  C      -2.720119      2.357566      6.416815
  C      -1.646598      1.338117      6.080659
  O      -2.250952      0.043900      6.103026
  C      -1.379046     -1.019209      5.954771
  O      -0.135552     -0.866747      5.816221
  N      -2.086357     -2.185233      6.094709
  C      -1.388128     -3.416499      5.746275
  C      -2.041926     -4.700060      6.361162
  C      -2.697552     -4.397584      7.729717
  C      -1.641602     -4.187372      8.815327
  C      -0.863056     -5.493403      9.098022
  C      -0.945740     -6.477887      7.914837
  C      -0.892441     -5.748117      6.568924
  H      -0.714944      3.435712      3.245932
  H      -0.069011      2.877926      1.682840
  H      -0.901376      1.736460      2.759688
  H      -2.380585      2.486471      0.813352
  H      -2.249948      4.154979      1.377230
  H      -4.380320      3.209081      2.111457
  H      -3.347994      3.489965      3.554326
  H      -3.692548     -0.773601      3.536745
  H      -4.931677     -1.259628      0.884306
  H      -5.172358     -2.340960      2.260501
  H      -3.999299     -4.102403     -0.082530
  H      -4.412062     -2.462428     -0.552327
  H      -2.780730     -3.442398     -2.136092
  H      -1.605412     -3.647655     -0.843722
  H      -0.898302     -1.611784     -1.742074
  H      -2.525351     -1.068689     -2.157901
  H      -2.943833     -0.178331     -0.046508
  H      -1.193510     -0.018916     -0.025159
  H      -1.063033     -2.308594      1.097722
  H      -1.833314     -1.078804      2.088858
  H      -9.218316     -0.624127     10.849966
  H      -9.512876     -2.020458     11.941888
  H     -10.890216     -1.098029     11.260751
  H     -10.334992     -1.891947      8.931728
  H     -10.637919     -3.282863     10.012012
  H      -8.147804     -3.557962     10.366088
  H      -7.841410     -2.191710      9.242186
  H      -8.732167     -5.302669      6.529913
  H      -6.633739     -6.272526      5.675535
  H      -5.894712     -4.670085      6.024436
  H      -7.929562     -6.570291      3.379039
  H      -8.986104     -5.470840      4.237223
  H      -9.334229     -5.484186      1.681425
  H      -7.749520     -4.717741      1.549723
  H      -9.017294     -2.764540      1.693473
  H     -10.343705     -3.543615      2.558186
  H      -9.312919     -3.277719      4.688897
  H      -8.852014     -1.795437      3.860287
  H      -6.870689     -2.739435      4.962482
  H      -6.676043     -2.823764      3.213543
  H      -2.958405      4.504307      6.648597
  H      -1.747946      4.026100      5.433977
  H      -1.381492      3.889911      7.151932
  H      -3.147638      2.126906      7.403916
  H      -3.529951      2.260142      5.693433
  H      -0.834098      1.369816      6.807763
  H      -1.209760      1.520696      5.088913
  H      -2.981187     -2.300464      5.404982
  H      -0.327839     -3.340988      6.020176
  H      -1.410103     -3.512884      4.632115
  H      -3.361008     -3.528264      7.628919
  H      -3.341283     -5.255040      7.994148
  H      -0.949893     -3.396071      8.483426
  H      -2.109200     -3.812783      9.739006
  H      -1.268320     -5.986462      9.996837
  H       0.191346     -5.261862      9.320655
  H      -1.877953     -7.061629      7.998722
  H      -0.125599     -7.210833      7.968633
  H      -0.872033     -6.461470      5.729623
  H       0.071656     -5.214629      6.522791
  N      -4.229601     -2.632099      4.788348
  H      -4.886250     -1.897955      5.052119
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.255331471529
  N      -2.972734     -3.728473      2.202659
  C      -1.966080     -4.662152      1.694063
  C      -1.903279     -5.964217      2.487193
  N      -3.215406     -6.321299      3.041110
  C      -4.277104     -6.601686      2.065927
  C      -5.620541     -6.396184      2.745846
  N      -5.642341     -5.111931      3.467230
  Mo     -3.902835     -4.249421      3.914889
  N      -3.064191     -5.238507      5.433474
  C      -3.406044     -6.654623      5.474550
  C      -3.110960     -7.329904      4.118975
  H      -4.479235     -6.779027      5.698683
  H      -2.865736     -7.176661      6.275793
  H      -3.823694     -8.144120      3.930639
  H      -2.104869     -7.769332      4.100882
  H      -6.395204     -6.446708      1.966641
  H      -5.818007     -7.240245      3.435805
  H      -4.164712     -5.886938      1.244108
  H      -4.207689     -7.624246      1.649074
  H      -0.952034     -4.229932      1.708513
  H      -2.174437     -4.905750      0.640429
  H      -1.231763     -5.852226      3.347843
  H      -1.495257     -6.771234      1.846405
  C      -0.983533      2.832755      2.362439
  C      -2.332171      3.149311      1.719744
  C      -3.519078      2.926205      2.645204
  O      -3.602687      1.545114      3.087092
  C      -4.167013      0.687707      2.181614
  O      -4.652743      1.043934      1.110560
  N      -4.142940     -0.597783      2.644699
  C      -4.409764     -1.705560      1.753688
  C      -3.205093     -2.573230      1.273265
  C      -3.587448     -3.089615     -0.164701
  C      -2.449879     -3.019599     -1.191154
  C      -1.940240     -1.578354     -1.385432
  C      -1.998553     -0.771729     -0.069694
  C      -1.936356     -1.688335      1.157920
  C      -9.952164     -1.453163     10.992878
  C      -9.968654     -2.355186      9.755217
  C      -8.626514     -3.007210      9.511106
  O      -8.727997     -3.887088      8.361945
  C      -7.600165     -3.996764      7.593082
  O      -6.542195     -3.430161      7.827916
  N      -7.849576     -4.790792      6.513133
  C      -6.769813     -5.195135      5.629584
  C      -6.933670     -4.757584      4.154867
  C      -8.154068     -5.470304      3.527121
  C      -8.602167     -4.785321      2.235941
  C      -9.196168     -3.391798      2.546174
  C      -8.662512     -2.843138      3.879104
  C      -7.195880     -3.220886      4.089841
  C      -2.177754      3.755860      6.419880
  C      -2.714970      2.329303      6.444143
  C      -1.641814      1.335741      6.063618
  O      -2.237563      0.025082      6.112992
  C      -1.362422     -1.032973      5.968374
  O      -0.140781     -0.881371      5.812772
  N      -2.066555     -2.202470      6.080691
  C      -1.362307     -3.436984      5.746361
  C      -2.020560     -4.720775      6.358596
  C      -2.680698     -4.414079      7.723469
  C      -1.627909     -4.192909      8.811570
  C      -0.841333     -5.492608      9.102248
  C      -0.919343     -6.486228      7.926093
  C      -0.867110     -5.766350      6.574555
  H      -0.787002      3.488011      3.226025
  H      -0.160978      2.963974      1.646281
  H      -0.951121      1.792323      2.717773
  H      -2.477129      2.538282      0.814573
  H      -2.364350      4.202006      1.395226
  H      -4.461184      3.202810      2.153785
  H      -3.409626      3.502075      3.575212
  H      -3.686077     -0.780871      3.551403
  H      -4.893265     -1.252084      0.880675
  H      -5.160390     -2.341581      2.241337
  H      -3.993056     -4.110962     -0.090265
  H      -4.413790     -2.470592     -0.547885
  H      -2.795272     -3.437487     -2.150985
  H      -1.610545     -3.653712     -0.870949
  H      -0.907738     -1.615334     -1.764654
  H      -2.536732     -1.067074     -2.157393
  H      -2.927749     -0.188496     -0.038189
  H      -1.179588     -0.037694     -0.029360
  H      -1.049647     -2.330060      1.075949
  H      -1.808943     -1.105553      2.080874
  H      -9.217943     -0.656212     10.883139
  H      -9.696638     -2.016549     11.895249
  H     -10.925085     -0.980348     11.164041
  H     -10.243047     -1.775625      8.866714
  H     -10.726535     -3.134280      9.870902
  H      -8.316492     -3.609135     10.375512
  H      -7.844472     -2.273029      9.316324
  H      -8.726558     -5.291417      6.518802
  H      -6.633731     -6.286143      5.680146
  H      -5.879993     -4.696925      6.046453
  H      -7.953999     -6.540556      3.386640
  H      -8.982463     -5.421651      4.251890
  H      -9.330917     -5.407745      1.697620
  H      -7.728612     -4.678095      1.571691
  H      -8.950200     -2.694328      1.730230
  H     -10.295304     -3.448745      2.586752
  H      -9.261624     -3.226834      4.718682
  H      -8.766185     -1.747665      3.904270
  H      -6.808409     -2.747281      5.001549
  H      -6.612280     -2.818917      3.251252
  H      -2.963055      4.468691      6.689791
  H      -1.798571      4.030698      5.422683
  H      -1.348301      3.888215      7.127366
  H      -3.094493      2.083250      7.450603
  H      -3.563338      2.215426      5.751570
  H      -0.793093      1.384033      6.762194
  H      -1.250665      1.531466      5.050368
  H      -2.945543     -2.318484      5.399501
  H      -0.311269     -3.354292      6.049633
  H      -1.360450     -3.546013      4.632085
  H      -3.346943     -3.547494      7.615963
  H      -3.321909     -5.271978      7.991641
  H      -0.939223     -3.397923      8.479053
  H      -2.101034     -3.817692      9.732232
  H      -1.242372     -5.981332     10.005591
  H       0.212226     -5.253839      9.321086
  H      -1.848872     -7.073000      8.013808
  H      -0.096126     -7.215148      7.986159
  H      -0.847047     -6.485832      5.741155
  H       0.096900     -5.233757      6.522834
  N      -4.208373     -2.656820      4.769792
  H      -4.862956     -1.916699      5.045676
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.256448211592
  N      -3.005371     -3.716250      2.169963
  C      -2.014357     -4.654191      1.647064
  C      -1.929850     -5.942164      2.456338
  N      -3.230568     -6.296458      3.030103
  C      -4.304655     -6.587218      2.071598
  C      -5.639378     -6.382182      2.768496
  N      -5.649805     -5.102249      3.491110
  Mo     -3.910851     -4.226476      3.899584
  N      -3.051068     -5.198250      5.413927
  C      -3.393688     -6.612313      5.467825
  C      -3.107054     -7.294216      4.115391
  H      -4.465386     -6.736290      5.701836
  H      -2.845594     -7.129622      6.266810
  H      -3.812641     -8.120062      3.939470
  H      -2.093916     -7.720455      4.092310
  H      -6.427690     -6.429322      1.997228
  H      -5.831250     -7.226646      3.459379
  H      -4.206443     -5.875867      1.241293
  H      -4.238343     -7.612104      1.660296
  H      -0.995923     -4.219157      1.627955
  H      -2.252445     -4.911653      0.599190
  H      -1.246578     -5.815262      3.307182
  H      -1.527723     -6.755006      1.820216
  C      -0.727549      2.628648      2.437164
  C      -2.061121      3.070821      1.847174
  C      -3.242489      2.865357      2.781395
  O      -3.411633      1.473949      3.150462
  C      -4.042799      0.698002      2.221491
  O      -4.524269      1.128116      1.177309
  N      -4.072020     -0.595194      2.638375
  C      -4.416771     -1.672521      1.734744
  C      -3.237058     -2.571133      1.240920
  C      -3.640555     -3.102720     -0.183570
  C      -2.510634     -3.063419     -1.217431
  C      -1.980352     -1.635286     -1.434472
  C      -2.009656     -0.811668     -0.130389
  C      -1.952420     -1.715278      1.103552
  C      -9.976687     -1.624378     11.092018
  C     -10.012438     -2.487437      9.846537
  C      -8.639425     -3.058031      9.540021
  O      -8.749594     -3.903516      8.378571
  C      -7.631792     -3.963982      7.591359
  O      -6.581451     -3.375916      7.820526
  N      -7.867752     -4.784443      6.524537
  C      -6.778122     -5.180809      5.648509
  C      -6.938062     -4.743056      4.172908
  C      -8.152669     -5.456537      3.539037
  C      -8.589386     -4.773163      2.242977
  C      -9.186547     -3.381043      2.547225
  C      -8.664789     -2.833006      3.885950
  C      -7.199830     -3.208192      4.107788
  C      -2.408436      3.822023      6.312492
  C      -2.888235      2.364526      6.348074
  C      -1.766215      1.384377      6.023584
  O      -2.311186      0.047471      6.072776
  C      -1.402493     -0.977725      5.956458
  O      -0.203752     -0.793248      5.829406
  N      -2.076520     -2.156173      6.044176
  C      -1.358920     -3.388629      5.727615
  C      -2.018565     -4.669129      6.341377
  C      -2.680248     -4.352977      7.699494
  C      -1.628250     -4.115297      8.779791
  C      -0.831155     -5.405664      9.081426
  C      -0.908893     -6.412172      7.922386
  C      -0.862866     -5.709789      6.564938
  H      -0.472674      3.210978      3.334081
  H       0.086873      2.757054      1.714228
  H      -0.758175      1.568144      2.724497
  H      -2.262855      2.531780      0.912347
  H      -2.026863      4.140758      1.589174
  H      -4.170321      3.228516      2.327983
  H      -3.081542      3.373995      3.735279
  H      -3.626974     -0.833449      3.502173
  H      -4.891616     -1.186499      0.877582
  H      -5.191558     -2.286645      2.218397
  H      -4.053044     -4.118794     -0.090179
  H      -4.464920     -2.483413     -0.568271
  H      -2.870129     -3.487169     -2.166325
  H      -1.677887     -3.707131     -0.895770
  H      -0.951605     -1.694943     -1.825060
  H      -2.576974     -1.123551     -2.204136
  H      -2.928037     -0.206908     -0.095390
  H      -1.174465     -0.095310     -0.108152
  H      -1.077339     -2.377312      1.016833
  H      -1.804680     -1.127491      2.017930
  H      -9.281089     -0.777394     10.968687
  H      -9.645499     -2.199940     11.963170
  H     -10.975261     -1.217236     11.313580
  H     -10.355903     -1.897853      8.987316
  H     -10.735596     -3.310475      9.975160
  H      -8.269300     -3.673428     10.370635
  H      -7.888324     -2.276895      9.337956
  H      -8.740590     -5.308598      6.534878
  H      -6.635741     -6.273411      5.698962
  H      -5.897712     -4.681417      6.073386
  H      -7.950214     -6.526613      3.399527
  H      -8.986131     -5.407750      4.258619
  H      -9.313080     -5.395800      1.698169
  H      -7.710534     -4.665956      1.586134
  H      -8.932574     -2.684260      1.733546
  H     -10.285893     -3.437610      2.577314
  H      -9.271427     -3.216624      4.720679
  H      -8.769005     -1.738213      3.911520
  H      -6.820125     -2.735851      5.022485
  H      -6.609886     -2.805428      3.274418
  H      -3.228967      4.523897      6.535461
  H      -2.011895      4.086601      5.324827
  H      -1.598899      3.998606      7.051395
  H      -3.285285      2.125912      7.342703
  H      -3.716654      2.215627      5.627595
  H      -0.932287      1.468841      6.750062
  H      -1.357328      1.574627      5.021983
  H      -2.942293     -2.276713      5.375037
  H      -0.317657     -3.291926      6.054151
  H      -1.334681     -3.508212      4.620570
  H      -3.352784     -3.492053      7.584229
  H      -3.313581     -5.208950      7.976888
  H      -0.948580     -3.321995      8.438157
  H      -2.101043     -3.734150      9.694515
  H      -1.221837     -5.883942      9.990454
  H       0.220367     -5.160038      9.289655
  H      -1.834168     -6.998820      8.020086
  H      -0.082676     -7.137420      7.989770
  H      -0.846788     -6.436784      5.742541
  H       0.098523     -5.179865      6.502710
  N      -4.222633     -2.630389      4.735666
  H      -4.869494     -1.894374      5.022263
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.259668643618
  N      -3.009518     -3.721258      2.161959
  C      -2.035664     -4.668261      1.620160
  C      -1.934733     -5.950302      2.439414
  N      -3.229519     -6.308118      3.028822
  C      -4.313369     -6.604620      2.082259
  C      -5.641797     -6.399592      2.791917
  N      -5.640827     -5.124568      3.522183
  Mo     -3.899595     -4.237797      3.899675
  N      -3.024348     -5.207074      5.409027
  C      -3.373868     -6.618938      5.469458
  C      -3.090225     -7.302322      4.117903
  H      -4.444645     -6.738823      5.707317
  H      -2.824503     -7.137794      6.267573
  H      -3.786040     -8.138663      3.948450
  H      -2.070349     -7.714366      4.091100
  H      -6.436778     -6.438149      2.027337
  H      -5.832423     -7.248450      3.478946
  H      -4.225439     -5.895809      1.247651
  H      -4.249034     -7.631109      1.674027
  H      -1.014779     -4.238710      1.568728
  H      -2.302794     -4.934232      0.579635
  H      -1.245186     -5.810243      3.283658
  H      -1.531339     -6.766470      1.807205
  C      -0.818825      2.714523      2.392282
  C      -2.147932      3.103771      1.746225
  C      -3.351829      2.912038      2.660270
  O      -3.492747      1.533249      3.089390
  C      -4.085269      0.708911      2.175680
  O      -4.559561      1.093665      1.109586
  N      -4.085122     -0.576807      2.620627
  C      -4.413100     -1.667004      1.725882
  C      -3.236939     -2.569933      1.238919
  C      -3.642764     -3.095733     -0.187892
  C      -2.515878     -3.044346     -1.225076
  C      -1.987335     -1.613191     -1.432638
  C      -2.007996     -0.801113     -0.120566
  C      -1.950295     -1.716130      1.105694
  C     -10.055105     -1.542231     11.015681
  C     -10.062038     -2.430407      9.778350
  C      -8.691718     -3.030055      9.524057
  O      -8.776584     -3.898130      8.371413
  C      -7.643814     -3.974302      7.607122
  O      -6.600124     -3.375198      7.842930
  N      -7.862003     -4.810038      6.548036
  C      -6.767001     -5.200077      5.673301
  C      -6.927571     -4.759962      4.198739
  C      -8.142467     -5.469408      3.560836
  C      -8.567960     -4.787228      2.260539
  C      -9.162840     -3.393814      2.559358
  C      -8.651870     -2.849234      3.903902
  C      -7.189580     -3.225964      4.136889
  C      -2.288995      3.780296      6.446834
  C      -2.795651      2.334840      6.468093
  C      -1.700119      1.358881      6.089974
  O      -2.271753      0.039653      6.112435
  C      -1.375525     -0.991135      5.988690
  O      -0.161833     -0.817355      5.914434
  N      -2.063261     -2.167565      6.039264
  C      -1.339986     -3.399110      5.734452
  C      -1.999962     -4.682784      6.340679
  C      -2.659890     -4.377834      7.702601
  C      -1.608209     -4.142882      8.785084
  C      -0.803556     -5.433235      9.073792
  C      -0.885262     -6.436271      7.909681
  C      -0.844947     -5.728088      6.553801
  H      -0.602104      3.338104      3.272976
  H       0.015762      2.829107      1.685183
  H      -0.833907      1.665897      2.722828
  H      -2.311758      2.521879      0.826581
  H      -2.132026      4.165195      1.445591
  H      -4.280328      3.229608      2.164859
  H      -3.230084      3.470760      3.598144
  H      -3.651486     -0.790659      3.513406
  H      -4.872081     -1.181682      0.858026
  H      -5.194728     -2.277368      2.200252
  H      -4.047273     -4.115505     -0.098369
  H      -4.473365     -2.481013     -0.566748
  H      -2.877825     -3.460501     -2.177536
  H      -1.682680     -3.690948     -0.910821
  H      -0.962031     -1.668439     -1.831284
  H      -2.589716     -1.094876     -2.194012
  H      -2.923212     -0.192495     -0.076691
  H      -1.169452     -0.088304     -0.093109
  H      -1.077198     -2.378698      1.011763
  H      -1.800834     -1.135890      2.025673
  H      -9.343554     -0.711149     10.902888
  H      -9.763080     -2.107859     11.909241
  H     -11.049725     -1.111145     11.198951
  H     -10.367546     -1.850279      8.896474
  H     -10.800455     -3.238791      9.896127
  H      -8.356045     -3.634766     10.380849
  H      -7.928312     -2.261016      9.332234
  H      -8.735070     -5.331458      6.550123
  H      -6.622036     -6.293573      5.721440
  H      -5.886026     -4.699768      6.103749
  H      -7.943237     -6.540146      3.423732
  H      -8.979682     -5.415494      4.276212
  H      -9.289734     -5.407549      1.711247
  H      -7.684177     -4.683779      1.609162
  H      -8.897798     -2.698087      1.748005
  H     -10.263060     -3.445366      2.579137
  H      -9.266758     -3.232372      4.733482
  H      -8.754531     -1.754844      3.931134
  H      -6.818980     -2.758447      5.056379
  H      -6.592131     -2.819994      3.310385
  H      -3.092225      4.482103      6.705936
  H      -1.907789      4.061106      5.451697
  H      -1.462501      3.932480      7.165169
  H      -3.174314      2.079109      7.471433
  H      -3.642086      2.206149      5.768892
  H      -0.855429      1.410661      6.794034
  H      -1.306182      1.569348      5.084259
  H      -2.916873     -2.281179      5.372027
  H      -0.307445     -3.296578      6.086092
  H      -1.295117     -3.523759      4.626857
  H      -3.334318     -3.517576      7.593971
  H      -3.290652     -5.239318      7.976333
  H      -0.933446     -3.339747      8.450520
  H      -2.082896     -3.773226      9.705564
  H      -1.184366     -5.918607      9.984830
  H       0.247713     -5.183029      9.274707
  H      -1.809711     -7.025181      8.007826
  H      -0.058890     -7.161458      7.971566
  H      -0.839203     -6.454150      5.728636
  H       0.117974     -5.201454      6.485196
  N      -4.212006     -2.638781      4.725053
  H      -4.843485     -1.904114      5.025305
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.260887424321
  N      -2.997990     -3.738385      2.154456
  C      -2.039068     -4.699875      1.603000
  C      -1.929465     -5.975085      2.431744
  N      -3.222128     -6.332217      3.032236
  C      -4.306949     -6.641743      2.093833
  C      -5.632900     -6.432643      2.806244
  N      -5.626359     -5.155936      3.534626
  Mo     -3.885048     -4.256169      3.895353
  N      -3.000246     -5.224455      5.407774
  C      -3.360751     -6.634987      5.473455
  C      -3.075143     -7.321170      4.125565
  H      -4.430956     -6.750667      5.711161
  H      -2.814580     -7.157103      6.271444
  H      -3.760834     -8.164377      3.957988
  H      -2.051148     -7.721135      4.100870
  H      -6.426055     -6.469153      2.044638
  H      -5.826093     -7.281354      3.494113
  H      -4.224800     -5.941288      1.253219
  H      -4.238564     -7.671889      1.695381
  H      -1.020323     -4.280015      1.528756
  H      -2.322882     -4.975468      0.573811
  H      -1.239060     -5.820649      3.271992
  H      -1.522832     -6.796547      1.807060
  C      -0.919552      2.774948      2.406970
  C      -2.267068      3.158713      1.801468
  C      -3.445762      2.920899      2.733493
  O      -3.545849      1.531048      3.138508
  C      -4.107011      0.700663      2.207568
  O      -4.587827      1.089701      1.145765
  N      -4.079937     -0.591981      2.634583
  C      -4.393284     -1.673647      1.728454
  C      -3.225769     -2.580408      1.234446
  C      -3.659186     -3.089426     -0.192058
  C      -2.549678     -3.029999     -1.247707
  C      -2.016785     -1.597843     -1.444967
  C      -2.008455     -0.801707     -0.121498
  C      -1.938455     -1.730356      1.093807
  C     -10.103873     -1.460062     10.933862
  C     -10.082482     -2.374470      9.700179
  C      -8.727113     -3.021445      9.504348
  O      -8.786460     -3.907556      8.355638
  C      -7.637442     -4.012178      7.620798
  O      -6.598577     -3.416908      7.868713
  N      -7.842878     -4.838801      6.559146
  C      -6.754248     -5.218102      5.676274
  C      -6.915186     -4.769633      4.203810
  C      -8.149261     -5.454981      3.572872
  C      -8.564151     -4.762523      2.274629
  C      -9.129500     -3.354810      2.573592
  C      -8.607363     -2.822865      3.916978
  C      -7.151960     -3.228706      4.148196
  C      -2.223920      3.790965      6.419543
  C      -2.752332      2.367232      6.393452
  C      -1.656156      1.356854      6.078995
  O      -2.237884      0.040256      6.082337
  C      -1.343797     -1.015551      6.020517
  O      -0.111558     -0.875047      5.993128
  N      -2.055065     -2.185837      6.034029
  C      -1.326501     -3.417404      5.749402
  C      -1.982979     -4.707130      6.348550
  C      -2.645988     -4.413290      7.714046
  C      -1.596257     -4.177351      8.804458
  C      -0.779600     -5.462909      9.084323
  C      -0.854308     -6.462099      7.910616
  C      -0.818597     -5.746274      6.555005
  H      -0.696803      3.373519      3.303786
  H      -0.103407      2.931452      1.689184
  H      -0.908528      1.715299      2.700812
  H      -2.441493      2.598805      0.870315
  H      -2.273978      4.226958      1.531465
  H      -4.389783      3.223330      2.262476
  H      -3.317098      3.465997      3.677132
  H      -3.658294     -0.803152      3.546607
  H      -4.840624     -1.175894      0.860063
  H      -5.178070     -2.292932      2.182430
  H      -4.066258     -4.108795     -0.106799
  H      -4.494620     -2.468285     -0.549987
  H      -2.930864     -3.430231     -2.200874
  H      -1.716567     -3.687484     -0.956567
  H      -1.000622     -1.652045     -1.864632
  H      -2.632229     -1.066927     -2.187666
  H      -2.916751     -0.186650     -0.054965
  H      -1.164522     -0.095435     -0.096784
  H      -1.069194     -2.392853      0.984036
  H      -1.779006     -1.158882      2.018405
  H      -9.365471     -0.656813     10.840356
  H      -9.870386     -2.019073     11.853129
  H     -11.084416     -0.990249     11.071913
  H     -10.332248     -1.799895      8.793662
  H     -10.845917     -3.157809      9.798990
  H      -8.444743     -3.618847     10.388896
  H      -7.944296     -2.275525      9.333558
  H      -8.718668     -5.342155      6.546775
  H      -6.614451     -6.311636      5.715890
  H      -5.865749     -4.726964      6.105997
  H      -7.976267     -6.530189      3.435221
  H      -8.980923     -5.382279      4.290793
  H      -9.300102     -5.367865      1.726575
  H      -7.680189     -4.678272      1.621822
  H      -8.849261     -2.663440      1.763938
  H     -10.229921     -3.382135      2.593120
  H      -9.230310     -3.194045      4.744829
  H      -8.687643     -1.725388      3.947044
  H      -6.773845     -2.769992      5.071459
  H      -6.545083     -2.829050      3.324604
  H      -3.024800      4.521010      6.628073
  H      -1.769536      4.056867      5.457812
  H      -1.459005      3.911642      7.186507
  H      -3.196788      2.124408      7.368894
  H      -3.544940      2.265605      5.647106
  H      -0.853091      1.398811      6.827282
  H      -1.208736      1.546795      5.089440
  H      -2.901048     -2.293861      5.365333
  H      -0.303510     -3.306620      6.125879
  H      -1.260437     -3.563946      4.639621
  H      -3.321127     -3.553325      7.608527
  H      -3.277304     -5.279664      7.983365
  H      -0.925335     -3.362162      8.478524
  H      -2.077320     -3.820032      9.729534
  H      -1.154074     -5.958371      9.997144
  H       0.272250     -5.200902      9.283828
  H      -1.776449     -7.060691      8.004070
  H      -0.022629     -7.181262      7.968977
  H      -0.813838     -6.472885      5.725771
  H       0.143314     -5.212884      6.483110
  N      -4.210981     -2.650255      4.697451
  H      -4.835274     -1.901435      5.009080
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.263592799403
  N      -3.013367     -3.743843      2.127237
  C      -2.072198     -4.718781      1.569995
  C      -1.947896     -5.977468      2.417483
  N      -3.234191     -6.328260      3.033780
  C      -4.324628     -6.655404      2.109238
  C      -5.644027     -6.439797      2.830681
  N      -5.629499     -5.159435      3.549222
  Mo     -3.888200     -4.244468      3.879704
  N      -2.989024     -5.195223      5.396761
  C      -3.360360     -6.602594      5.478589
  C      -3.075761     -7.302651      4.138753
  H      -4.430837     -6.711792      5.719032
  H      -2.815004     -7.120222      6.280014
  H      -3.753701     -8.155039      3.982807
  H      -2.047764     -7.692018      4.116913
  H      -6.444001     -6.479142      2.076146
  H      -5.834085     -7.282923      3.526089
  H      -4.253680     -5.966980      1.257024
  H      -4.255202     -7.690988      1.725670
  H      -1.054212     -4.303826      1.464673
  H      -2.380818     -5.010706      0.553093
  H      -1.251949     -5.803729      3.249871
  H      -1.542508     -6.807622      1.803887
  C      -0.857235      2.732091      2.425632
  C      -2.197792      3.147518      1.824052
  C      -3.384325      2.910446      2.748147
  O      -3.505960      1.517612      3.133376
  C      -4.074912      0.705254      2.191547
  O      -4.549260      1.111829      1.133460
  N      -4.052095     -0.589883      2.603439
  C      -4.389435     -1.664521      1.697643
  C      -3.234059     -2.588537      1.204138
  C      -3.680428     -3.096947     -0.219084
  C      -2.575256     -3.045779     -1.279797
  C      -2.028954     -1.618651     -1.478421
  C      -2.000424     -0.823936     -0.154631
  C      -1.936803     -1.754942      1.059193
  C     -10.149776     -1.508873     10.955592
  C     -10.124071     -2.402753      9.713661
  C      -8.756400     -3.023986      9.506950
  O      -8.809833     -3.895526      8.351286
  C      -7.659819     -3.980526      7.616528
  O      -6.629260     -3.370623      7.863833
  N      -7.849093     -4.827708      6.566967
  C      -6.757140     -5.203372      5.689664
  C      -6.920055     -4.766649      4.212552
  C      -8.150692     -5.462750      3.589879
  C      -8.563505     -4.787845      2.282679
  C      -9.132372     -3.378532      2.563266
  C      -8.618293     -2.831527      3.903054
  C      -7.162845     -3.228628      4.143476
  C      -2.245375      3.763359      6.506111
  C      -2.763053      2.333777      6.473015
  C      -1.664660      1.363679      6.095861
  O      -2.241590      0.048956      6.073098
  C      -1.344252     -0.994557      6.014642
  O      -0.118052     -0.845834      6.036874
  N      -2.044825     -2.165321      5.999906
  C      -1.312757     -3.396538      5.735837
  C      -1.972721     -4.679623      6.337575
  C      -2.632257     -4.372569      7.697960
  C      -1.578496     -4.122412      8.777784
  C      -0.752000     -5.397657      9.067644
  C      -0.833489     -6.410948      7.912913
  C      -0.807367     -5.717023      6.548998
  H      -0.629233      3.307543      3.336030
  H      -0.036704      2.894315      1.713239
  H      -0.860788      1.666351      2.696638
  H      -2.377676      2.609980      0.881006
  H      -2.188138      4.221454      1.575731
  H      -4.322195      3.232723      2.276635
  H      -3.254067      3.439065      3.701399
  H      -3.640804     -0.813180      3.512903
  H      -4.824192     -1.157462      0.828527
  H      -5.186178     -2.276104      2.143583
  H      -4.092152     -4.114138     -0.129758
  H      -4.515168     -2.473087     -0.573328
  H      -2.965262     -3.439777     -2.231930
  H      -1.747786     -3.713131     -0.993839
  H      -1.016933     -1.681943     -1.907440
  H      -2.645969     -1.080463     -2.214999
  H      -2.899567     -0.195141     -0.081429
  H      -1.145844     -0.129947     -0.134474
  H      -1.075142     -2.427516      0.946470
  H      -1.769063     -1.186509      1.984111
  H      -9.420591     -0.690368     10.868884
  H      -9.902298     -2.078679     11.864928
  H     -11.140220     -1.059516     11.102989
  H     -10.386819     -1.818948      8.816107
  H     -10.878492     -3.200344      9.806190
  H      -8.463625     -3.628811     10.382706
  H      -7.981292     -2.263255      9.342258
  H      -8.721896     -5.340257      6.552477
  H      -6.613166     -6.296350      5.733900
  H      -5.868538     -4.713016      6.115244
  H      -7.976629     -6.539028      3.464533
  H      -8.982321     -5.381600      4.306395
  H      -9.295766     -5.400952      1.739733
  H      -7.678699     -4.710096      1.631230
  H      -8.848691     -2.696411      1.748395
  H     -10.231600     -3.406577      2.577374
  H      -9.244355     -3.194598      4.731342
  H      -8.701834     -1.734431      3.923139
  H      -6.792341     -2.760567      5.064693
  H      -6.553721     -2.832905      3.320181
  H      -3.047509      4.462032      6.766167
  H      -1.837497      4.067029      5.532043
  H      -1.439462      3.880433      7.240354
  H      -3.165476      2.054549      7.456282
  H      -3.589121      2.233299      5.755329
  H      -0.837328      1.391397      6.817472
  H      -1.249188      1.594071      5.103588
  H      -2.887239     -2.268014      5.334823
  H      -0.296787     -3.279938      6.128873
  H      -1.232357     -3.561179      4.633162
  H      -3.308066     -3.513960      7.584141
  H      -3.260873     -5.232634      7.979638
  H      -0.915067     -3.311856      8.439832
  H      -2.055979     -3.757030      9.697814
  H      -1.112290     -5.879345      9.989338
  H       0.300385     -5.129490      9.250382
  H      -1.753965     -7.006009      8.019814
  H      -0.000800     -7.128991      7.977536
  H      -0.813225     -6.455095      5.734147
  H       0.154504     -5.189484      6.459526
  N      -4.217127     -2.630377      4.656187
  H      -4.829371     -1.873680      4.976136
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.265506930618
  N      -3.035162     -3.721803      2.111081
  C      -2.115337     -4.706556      1.536267
  C      -1.969144     -5.952202      2.392598
  N      -3.244688     -6.300412      3.030229
  C      -4.343059     -6.643048      2.122573
  C      -5.653173     -6.426541      2.863511
  N      -5.633342     -5.142843      3.574904
  Mo     -3.893902     -4.213953      3.873369
  N      -2.976348     -5.157517      5.388836
  C      -3.356475     -6.561155      5.475505
  C      -3.069903     -7.265430      4.140069
  H      -4.427356     -6.667255      5.716482
  H      -2.809697     -7.077197      6.277810
  H      -3.739347     -8.126406      3.992442
  H      -2.036971     -7.643919      4.117276
  H      -6.467288     -6.469157      2.119495
  H      -5.829595     -7.266080      3.568197
  H      -4.292694     -5.962338      1.260772
  H      -4.269136     -7.681778      1.748550
  H      -1.099380     -4.294218      1.393952
  H      -2.457522     -5.006390      0.530856
  H      -1.262764     -5.765157      3.213240
  H      -1.569390     -6.785553      1.780976
  C      -0.770931      2.693771      2.419638
  C      -2.095604      3.126542      1.787135
  C      -3.306403      2.925756      2.693596
  O      -3.461287      1.542829      3.099135
  C      -4.039281      0.735060      2.159699
  O      -4.500976      1.145116      1.096772
  N      -4.018652     -0.559874      2.569206
  C      -4.390712     -1.627689      1.671260
  C      -3.247989     -2.571758      1.182374
  C      -3.696898     -3.091708     -0.235011
  C      -2.588120     -3.052115     -1.292736
  C      -2.033453     -1.630512     -1.499795
  C      -1.995476     -0.828738     -0.181654
  C      -1.942241     -1.754789      1.035824
  C     -10.198303     -1.585175     10.998714
  C     -10.165839     -2.449352      9.744730
  C      -8.792998     -3.061585      9.533451
  O      -8.843821     -3.912752      8.367459
  C      -7.692204     -3.969422      7.631374
  O      -6.675579     -3.328304      7.875486
  N      -7.859502     -4.836334      6.591470
  C      -6.761034     -5.195609      5.718083
  C      -6.927478     -4.763874      4.236932
  C      -8.142718     -5.483986      3.612809
  C      -8.557993     -4.823764      2.297874
  C      -9.145778     -3.421913      2.566168
  C      -8.649262     -2.861333      3.909305
  C      -7.189935     -3.232989      4.162258
  C      -2.269208      3.797235      6.503014
  C      -2.775379      2.351182      6.472105
  C      -1.665467      1.372304      6.129818
  O      -2.237570      0.050534      6.089196
  C      -1.337394     -0.977269      6.047476
  O      -0.130907     -0.814836      6.125414
  N      -2.018085     -2.147468      5.991121
  C      -1.285733     -3.377040      5.744572
  C      -1.957338     -4.658970      6.336616
  C      -2.622670     -4.363516      7.699149
  C      -1.574161     -4.134343      8.794025
  C      -0.752463     -5.417484      9.069791
  C      -0.835372     -6.415943      7.899449
  C      -0.800500     -5.706694      6.539218
  H      -0.549629      3.276054      3.327157
  H       0.066024      2.832148      1.717598
  H      -0.795266      1.632081      2.706280
  H      -2.267257      2.581965      0.845503
  H      -2.064728      4.200434      1.526847
  H      -4.230176      3.259952      2.194502
  H      -3.189479      3.466927      3.646059
  H      -3.612908     -0.795335      3.469311
  H      -4.810844     -1.115359      0.799746
  H      -5.198545     -2.229858      2.107271
  H      -4.110092     -4.107314     -0.136237
  H      -4.530359     -2.471074     -0.595570
  H      -2.977153     -3.448209     -2.243543
  H      -1.766404     -3.722667     -1.000736
  H      -1.023173     -1.701321     -1.931569
  H      -2.648773     -1.094013     -2.238026
  H      -2.887711     -0.190003     -0.109823
  H      -1.134014     -0.144140     -0.166618
  H      -1.086667     -2.436478      0.927912
  H      -1.772484     -1.185445      1.959473
  H      -9.467886     -0.763865     10.932209
  H      -9.957191     -2.173643     11.894333
  H     -11.193375     -1.143628     11.147680
  H     -10.426025     -1.849015      8.859915
  H     -10.919134     -3.251250      9.819381
  H      -8.504050     -3.680104     10.397808
  H      -8.011969     -2.300999      9.382040
  H      -8.728062     -5.367915      6.570663
  H      -6.603396     -6.289183      5.759173
  H      -5.875215     -4.702071      6.137097
  H      -7.953734     -6.557463      3.492642
  H      -8.977443     -5.410356      4.326948
  H      -9.278460     -5.451025      1.752918
  H      -7.671246     -4.737612      1.650970
  H      -8.862572     -2.740685      1.750639
  H     -10.244174     -3.464941      2.568971
  H      -9.277637     -3.229089      4.734391
  H      -8.747597     -1.765855      3.925833
  H      -6.833630     -2.756965      5.084561
  H      -6.581051     -2.830107      3.344000
  H      -3.082701      4.505512      6.725605
  H      -1.832166      4.086399      5.532631
  H      -1.487975      3.930530      7.270298
  H      -3.202828      2.078698      7.451640
  H      -3.580910      2.240041      5.727847
  H      -0.857612      1.400560      6.876025
  H      -1.224437      1.597496      5.144681
  H      -2.861439     -2.235029      5.332490
  H      -0.277243     -3.259438      6.155226
  H      -1.188975     -3.551540      4.649125
  H      -3.290036     -3.496995      7.590613
  H      -3.263728     -5.222168      7.966610
  H      -0.904422     -3.316250      8.474354
  H      -2.057115     -3.784486      9.719030
  H      -1.114720     -5.912613      9.987140
  H       0.302141     -5.151233      9.258860
  H      -1.761081     -7.009047      7.993953
  H      -0.006893     -7.139485      7.960924
  H      -0.816734     -6.438829      5.716602
  H       0.166646     -5.183995      6.453857
  N      -4.220146     -2.596751      4.639908
  H      -4.803245     -1.841547      4.980684
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.267771862748
  N      -3.047296     -3.727448      2.089164
  C      -2.140317     -4.720739      1.505916
  C      -1.975218     -5.953424      2.375413
  N      -3.243808     -6.300973      3.028651
  C      -4.348476     -6.660852      2.135716
  C      -5.652988     -6.443009      2.886637
  N      -5.630856     -5.151962      3.586616
  Mo     -3.893591     -4.209501      3.860478
  N      -2.961072     -5.141479      5.380233
  C      -3.346974     -6.543245      5.474875
  C      -3.055023     -7.255512      4.145730
  H      -4.418683     -6.646317      5.712455
  H      -2.802873     -7.055355      6.281761
  H      -3.714731     -8.125914      4.006773
  H      -2.017657     -7.622183      4.124818
  H      -6.471030     -6.492659      2.149003
  H      -5.821489     -7.276862      3.599577
  H      -4.314330     -5.990495      1.264972
  H      -4.269541     -7.703204      1.773273
  H      -1.128188     -4.309098      1.333245
  H      -2.507171     -5.032473      0.512115
  H      -1.263296     -5.749999      3.187565
  H      -1.575661     -6.791436      1.770309
  C      -0.773288      2.672072      2.440917
  C      -2.101435      3.135391      1.843258
  C      -3.299511      2.914093      2.757949
  O      -3.453909      1.521555      3.127492
  C      -4.028735      0.733809      2.167664
  O      -4.494398      1.168212      1.116407
  N      -4.004838     -0.568266      2.550517
  C      -4.389046     -1.621787      1.644762
  C      -3.256682     -2.579358      1.155696
  C      -3.717926     -3.103344     -0.255996
  C      -2.613459     -3.076184     -1.318608
  C      -2.047753     -1.660070     -1.533098
  C      -1.991568     -0.853861     -0.218459
  C      -1.943373     -1.776610      1.001100
  C     -10.252076     -1.571537     10.974832
  C     -10.203985     -2.442804      9.721255
  C      -8.829626     -3.058794      9.529483
  O      -8.867089     -3.912247      8.362033
  C      -7.708492     -3.973637      7.636018
  O      -6.696916     -3.328509      7.880087
  N      -7.863518     -4.849645      6.603770
  C      -6.764837     -5.200686      5.731448
  C      -6.926466     -4.764998      4.248343
  C      -8.149749     -5.475853      3.626275
  C      -8.558555     -4.814285      2.307557
  C      -9.128643     -3.401576      2.567510
  C      -8.628395     -2.842400      3.910461
  C      -7.171827     -3.229957      4.170541
  C      -2.282842      3.781881      6.545659
  C      -2.778487      2.335912      6.485426
  C      -1.656573      1.377871      6.135447
  O      -2.221560      0.054681      6.065613
  C      -1.320582     -0.977897      6.073625
  O      -0.115494     -0.823129      6.225407
  N      -1.998178     -2.147581      5.975030
  C      -1.261000     -3.374933      5.749109
  C      -1.940162     -4.652651      6.332956
  C      -2.602666     -4.352290      7.692997
  C      -1.549448     -4.106112      8.771885
  C      -0.709899     -5.376073      9.049177
  C      -0.803040     -6.389237      7.900623
  C      -0.786273     -5.703147      6.534077
  H      -0.534942      3.221359      3.364345
  H       0.053308      2.830097      1.733018
  H      -0.802087      1.601277      2.691386
  H      -2.291353      2.623343      0.887865
  H      -2.064568      4.215969      1.618522
  H      -4.225437      3.265130      2.279644
  H      -3.168869      3.427997      3.720913
  H      -3.610494     -0.818656      3.451312
  H      -4.797616     -1.100389      0.773156
  H      -5.205667     -2.219750      2.069598
  H      -4.137643     -4.115502     -0.149898
  H      -4.549521     -2.479175     -0.615210
  H      -3.009810     -3.470531     -2.266708
  H      -1.796592     -3.753728     -1.028506
  H      -1.041548     -1.740620     -1.973472
  H      -2.664689     -1.120710     -2.267964
  H      -2.875205     -0.202876     -0.143136
  H      -1.121337     -0.179897     -0.210583
  H      -1.093982     -2.466467      0.893587
  H      -1.766482     -1.205961      1.921955
  H      -9.521304     -0.748519     10.916677
  H     -10.023214     -2.159063     11.878083
  H     -11.249835     -1.130078     11.107726
  H     -10.452106     -1.843991      8.829230
  H     -10.957611     -3.245706      9.787990
  H      -8.553647     -3.678417     10.398767
  H      -8.044410     -2.301088      9.388623
  H      -8.729359     -5.380306      6.576763
  H      -6.605351     -6.293282      5.765646
  H      -5.877151     -4.709491      6.146611
  H      -7.974396     -6.552839      3.511122
  H      -8.983861     -5.389510      4.340517
  H      -9.287471     -5.436100      1.764945
  H      -7.669714     -4.741633      1.660230
  H      -8.832457     -2.725385      1.750129
  H     -10.229444     -3.430661      2.565008
  H      -9.265101     -3.201046      4.734761
  H      -8.713663     -1.744744      3.922664
  H      -6.812427     -2.755117      5.093467
  H      -6.552976     -2.833383      3.355038
  H      -3.103944      4.471541      6.780416
  H      -1.849281      4.098092      5.585492
  H      -1.499066      3.905255      7.314045
  H      -3.206775      2.039134      7.453711
  H      -3.582568      2.232625      5.736443
  H      -0.853274      1.396871      6.888815
  H      -1.209891      1.626495      5.160748
  H      -2.837618     -2.221961      5.315339
  H      -0.259702     -3.254275      6.176454
  H      -1.147476     -3.559713      4.659261
  H      -3.275876     -3.490194      7.582147
  H      -3.234653     -5.209814      7.970929
  H      -0.894036     -3.289696      8.438710
  H      -2.027390     -3.751713      9.694764
  H      -1.048253     -5.858498      9.976134
  H       0.342318     -5.100709      9.212563
  H      -1.724596     -6.978201      8.014350
  H       0.026796     -7.111178      7.963037
  H      -0.817429     -6.446223      5.726649
  H       0.179448     -5.189202      6.426225
  N      -4.222337     -2.587421      4.610930
  H      -4.795284     -1.824960      4.964796
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.269579491258
  N      -3.052433     -3.728057      2.061352
  C      -2.150618     -4.732331      1.482484
  C      -1.969095     -5.947727      2.369939
  N      -3.233552     -6.292490      3.032819
  C      -4.339398     -6.672788      2.151372
  C      -5.640983     -6.456724      2.903977
  N      -5.626511     -5.154699      3.588460
  Mo     -3.891898     -4.193058      3.842362
  N      -2.946456     -5.109526      5.373004
  C      -3.341681     -6.510236      5.477058
  C      -3.037006     -7.234755      4.158522
  H      -4.416154     -6.606177      5.702786
  H      -2.809461     -7.017833      6.294210
  H      -3.685954     -8.113739      4.026364
  H      -1.996733     -7.589693      4.145034
  H      -6.455242     -6.519020      2.169407
  H      -5.802794     -7.284065      3.624546
  H      -4.319566     -6.014834      1.273295
  H      -4.250758     -7.718683      1.802303
  H      -1.145744     -4.320364      1.286498
  H      -2.530674     -5.062930      0.502975
  H      -1.257057     -5.723972      3.176402
  H      -1.565986     -6.793155      1.777048
  C      -0.761275      2.623323      2.456729
  C      -2.081715      3.123675      1.876525
  C      -3.278595      2.904573      2.790590
  O      -3.449289      1.508244      3.136810
  C      -4.018897      0.736617      2.159101
  O      -4.471646      1.185767      1.108693
  N      -3.995702     -0.570048      2.520573
  C      -4.382216     -1.610638      1.604341
  C      -3.259794     -2.580017      1.117206
  C      -3.741416     -3.097839     -0.289964
  C      -2.650792     -3.076111     -1.366368
  C      -2.077814     -1.662609     -1.581830
  C      -1.995853     -0.859544     -0.264840
  C      -1.943146     -1.784997      0.951887
  C     -10.285051     -1.618760     10.996964
  C     -10.231205     -2.462121      9.728588
  C      -8.852633     -3.067283      9.530712
  O      -8.885881     -3.907062      8.353407
  C      -7.725544     -3.962227      7.628301
  O      -6.717002     -3.317897      7.872069
  N      -7.869666     -4.852309      6.607727
  C      -6.770925     -5.200492      5.737623
  C      -6.926169     -4.766765      4.251398
  C      -8.152757     -5.479195      3.640005
  C      -8.571587     -4.827233      2.321533
  C      -9.136444     -3.411328      2.577293
  C      -8.626578     -2.843308      3.911214
  C      -7.169672     -3.231547      4.166000
  C      -2.262703      3.786660      6.568223
  C      -2.759890      2.348923      6.468932
  C      -1.628631      1.399230      6.136204
  O      -2.193102      0.080142      6.024935
  C      -1.299809     -0.965930      6.100837
  O      -0.099711     -0.826670      6.328376
  N      -1.972001     -2.136625      5.954617
  C      -1.229536     -3.362660      5.763666
  C      -1.924932     -4.632008      6.338141
  C      -2.602651     -4.328656      7.692064
  C      -1.562692     -4.094437      8.793405
  C      -0.729070     -5.367678      9.074660
  C      -0.811621     -6.376555      7.916034
  C      -0.777512     -5.687300      6.547752
  H      -0.508621      3.147618      3.390642
  H       0.063493      2.783186      1.749027
  H      -0.809061      1.547695      2.683644
  H      -2.285672      2.634865      0.912902
  H      -2.025651      4.206469      1.673415
  H      -4.198283      3.277270      2.321474
  H      -3.138489      3.399870      3.759087
  H      -3.621000     -0.833890      3.434369
  H      -4.776789     -1.081866      0.730008
  H      -5.207290     -2.208539      2.013663
  H      -4.170187     -4.105792     -0.181951
  H      -4.572234     -2.464841     -0.637129
  H      -3.061561     -3.462704     -2.312056
  H      -1.835997     -3.762340     -1.089416
  H      -1.079242     -1.749474     -2.038034
  H      -2.701819     -1.116278     -2.306030
  H      -2.870314     -0.197774     -0.177232
  H      -1.118520     -0.194815     -0.265170
  H      -1.098310     -2.478348      0.837382
  H      -1.756572     -1.215847      1.872183
  H      -9.556202     -0.791105     10.959077
  H     -10.057242     -2.225212     11.887138
  H     -11.287372     -1.186901     11.133841
  H     -10.478840     -1.845992      8.849604
  H     -10.982015     -3.269927      9.776066
  H      -8.572803     -3.699699     10.391830
  H      -8.068782     -2.302225      9.400415
  H      -8.730671     -5.386939      6.579575
  H      -6.609917     -6.291065      5.768674
  H      -5.879829     -4.711156      6.146537
  H      -7.982428     -6.557744      3.532716
  H      -8.981480     -5.384333      4.358818
  H      -9.304838     -5.452413      1.791787
  H      -7.688481     -4.761124      1.665981
  H      -8.845926     -2.741289      1.754698
  H     -10.235484     -3.439001      2.583335
  H      -9.257789     -3.195389      4.740728
  H      -8.711065     -1.745715      3.916011
  H      -6.805326     -2.751123      5.084477
  H      -6.552340     -2.840154      3.346865
  H      -3.087620      4.469778      6.796607
  H      -1.805891      4.120317      5.626427
  H      -1.500408      3.891022      7.354611
  H      -3.212604      2.035228      7.419727
  H      -3.542886      2.259783      5.698911
  H      -0.853702      1.400041      6.915756
  H      -1.149109      1.665474      5.182427
  H      -2.806250     -2.197751      5.298176
  H      -0.237799     -3.236971      6.212140
  H      -1.091948     -3.565810      4.679924
  H      -3.264322     -3.459416      7.571253
  H      -3.252055     -5.179478      7.958144
  H      -0.896444     -3.274151      8.477562
  H      -2.054948     -3.747865      9.714225
  H      -1.079937     -5.856434      9.998561
  H       0.325235     -5.091566      9.253245
  H      -1.739175     -6.965739      8.015861
  H       0.016160     -7.100389      7.985382
  H      -0.805333     -6.430580      5.736412
  H       0.194090     -5.174832      6.448621
  N      -4.225174     -2.564884      4.570913
  H      -4.793542     -1.785498      4.941136
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.271272240732
  N      -3.067079     -3.730356      2.046509
  C      -2.173679     -4.737353      1.457659
  C      -1.972081     -5.943399      2.351436
  N      -3.227900     -6.289378      3.028532
  C      -4.343549     -6.678569      2.160624
  C      -5.639061     -6.467336      2.927041
  N      -5.625184     -5.159756      3.603491
  Mo     -3.891750     -4.189477      3.839707
  N      -2.929083     -5.101892      5.370418
  C      -3.330318     -6.501805      5.472555
  C      -3.018348     -7.227743      4.156394
  H      -4.407202     -6.592170      5.688385
  H      -2.807692     -7.010792      6.295216
  H      -3.657787     -8.114862      4.028713
  H      -1.973849     -7.570916      4.142037
  H      -6.461004     -6.536777      2.199575
  H      -5.789602     -7.291677      3.653085
  H      -4.340465     -6.025011      1.278880
  H      -4.252297     -7.725271      1.814930
  H      -1.174318     -4.324335      1.237212
  H      -2.573333     -5.076680      0.487342
  H      -1.253857     -5.710334      3.149810
  H      -1.570254     -6.790274      1.759919
  C      -0.776900      2.662358      2.458713
  C      -2.102836      3.151731      1.882865
  C      -3.298030      2.914224      2.794562
  O      -3.455003      1.513192      3.134891
  C      -4.016568      0.740756      2.151861
  O      -4.486966      1.194588      1.111279
  N      -3.983924     -0.570168      2.503091
  C      -4.383236     -1.601060      1.582490
  C      -3.269942     -2.579632      1.098065
  C      -3.755490     -3.098012     -0.306909
  C      -2.668154     -3.079103     -1.386331
  C      -2.092179     -1.666008     -1.603830
  C      -1.999728     -0.862761     -0.286413
  C      -1.949308     -1.789508      0.930787
  C     -10.323433     -1.552304     10.942677
  C     -10.251937     -2.417066      9.679387
  C      -8.890168     -3.064138      9.524557
  O      -8.908564     -3.917611      8.351434
  C      -7.736584     -3.988651      7.643507
  O      -6.734257     -3.330601      7.884899
  N      -7.872011     -4.883171      6.626246
  C      -6.771678     -5.222946      5.754755
  C      -6.922648     -4.776517      4.270519
  C      -8.148814     -5.483253      3.651684
  C      -8.567242     -4.826324      2.335302
  C      -9.128758     -3.410338      2.597598
  C      -8.619628     -2.849354      3.935851
  C      -7.163344     -3.240415      4.192752
  C      -2.269981      3.777464      6.592534
  C      -2.761792      2.337448      6.469170
  C      -1.617895      1.385859      6.170230
  O      -2.170803      0.061145      6.030821
  C      -1.278266     -0.979941      6.152859
  O      -0.093267     -0.838090      6.458177
  N      -1.934341     -2.153299      5.959460
  C      -1.190270     -3.379208      5.783428
  C      -1.901877     -4.642858      6.341959
  C      -2.574728     -4.341076      7.696232
  C      -1.532074     -4.105812      8.788699
  C      -0.691228     -5.376503      9.061300
  C      -0.790157     -6.391263      7.913459
  C      -0.767248     -5.713045      6.543049
  H      -0.528859      3.184298      3.396315
  H       0.045929      2.833915      1.751409
  H      -0.813698      1.585425      2.678660
  H      -2.302233      2.666703      0.915592
  H      -2.057345      4.235264      1.687207
  H      -4.220903      3.278852      2.326259
  H      -3.163585      3.409122      3.764486
  H      -3.612059     -0.843351      3.411445
  H      -4.769181     -1.066106      0.707787
  H      -5.215982     -2.194481      1.985253
  H      -4.186526     -4.105000     -0.197125
  H      -4.586279     -2.463271     -0.652174
  H      -3.081681     -3.465231     -2.331873
  H      -1.854375     -3.767836     -1.110299
  H      -1.096522     -1.756328     -2.065791
  H      -2.718509     -1.117225     -2.325432
  H      -2.868507     -0.193269     -0.196775
  H      -1.117067     -0.204440     -0.289832
  H      -1.107023     -2.485906      0.814745
  H      -1.758312     -1.221029      1.851935
  H      -9.575175     -0.747715     10.918604
  H     -10.142503     -2.153434     11.848851
  H     -11.312478     -1.088151     11.045927
  H     -10.457232     -1.805891      8.784612
  H     -11.020417     -3.204875      9.714545
  H      -8.651288     -3.695805     10.398473
  H      -8.086857     -2.324191      9.409850
  H      -8.731585     -5.414226      6.591123
  H      -6.607652     -6.312924      5.775874
  H      -5.879575     -4.733790      6.163675
  H      -7.979401     -6.562002      3.542027
  H      -8.979406     -5.389855      4.369634
  H      -9.302634     -5.448959      1.805184
  H      -7.684003     -4.759185      1.678699
  H      -8.835739     -2.736396      1.778078
  H     -10.228885     -3.436558      2.601730
  H      -9.251887     -3.206677      4.763310
  H      -8.704188     -1.752024      3.944266
  H      -6.799380     -2.765666      5.113697
  H      -6.542786     -2.844903      3.377869
  H      -3.102438      4.465030      6.793838
  H      -1.779402      4.111913      5.666400
  H      -1.538602      3.878078      7.408135
  H      -3.247915      2.019714      7.403686
  H      -3.516617      2.254771      5.672403
  H      -0.868785      1.384589      6.978112
  H      -1.108026      1.658076      5.232230
  H      -2.764910     -2.197404      5.309194
  H      -0.205292     -3.255618      6.247005
  H      -1.037269     -3.582264      4.702319
  H      -3.236897     -3.471839      7.578636
  H      -3.220851     -5.191304      7.964228
  H      -0.873317     -3.285068      8.470082
  H      -2.020021     -3.761460      9.711140
  H      -1.024808     -5.859924      9.990704
  H       0.362222     -5.100245      9.220384
  H      -1.718492     -6.971839      8.027244
  H       0.033003     -7.120427      7.978589
  H      -0.812277     -6.460351      5.739341
  H       0.207473     -5.215261      6.427743
  N      -4.215911     -2.562525      4.570586
  H      -4.767620     -1.787405      4.960370
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.272569840614
  N      -3.077629     -3.716682      2.037403
  C      -2.187103     -4.723345      1.444662
  C      -1.967183     -5.919414      2.348122
  N      -3.216467     -6.268650      3.034599
  C      -4.337477     -6.671044      2.177616
  C      -5.630420     -6.464408      2.950982
  N      -5.621861     -5.148727      3.609787
  Mo     -3.893755     -4.166686      3.838240
  N      -2.918270     -5.069567      5.373329
  C      -3.324813     -6.468484      5.476402
  C      -2.996972     -7.199244      4.167823
  H      -4.404806     -6.553281      5.674902
  H      -2.818744     -6.976381      6.310046
  H      -3.622952     -8.097144      4.043978
  H      -1.946790     -7.526473      4.158987
  H      -6.457138     -6.546866      2.228139
  H      -5.772454     -7.282000      3.686252
  H      -4.346860     -6.023921      1.290712
  H      -4.241734     -7.719799      1.839156
  H      -1.192868     -4.306722      1.203531
  H      -2.601506     -5.074000      0.481941
  H      -1.247228     -5.673241      3.141210
  H      -1.560626     -6.768329      1.762320
  C      -0.778774      2.614726      2.443688
  C      -2.091612      3.123290      1.852697
  C      -3.297318      2.914299      2.758816
  O      -3.473621      1.519973      3.116918
  C      -4.028356      0.744073      2.132915
  O      -4.481288      1.191539      1.081718
  N      -3.995197     -0.566777      2.482331
  C      -4.392713     -1.594740      1.557730
  C      -3.282990     -2.578126      1.079013
  C      -3.767111     -3.127473     -0.311814
  C      -2.680781     -3.124929     -1.391715
  C      -2.115043     -1.715908     -1.640548
  C      -2.020084     -0.889142     -0.340168
  C      -1.964535     -1.791847      0.891852
  C     -10.354054     -1.620280     10.968019
  C     -10.279618     -2.464716      9.694406
  C      -8.912877     -3.100155      9.531802
  O      -8.926613     -3.939200      8.350989
  C      -7.752018     -4.000626      7.645468
  O      -6.752485     -3.338979      7.891012
  N      -7.880012     -4.894591      6.628132
  C      -6.776210     -5.223456      5.754462
  C      -6.916622     -4.758203      4.273858
  C      -8.151512     -5.439089      3.638441
  C      -8.552020     -4.762908      2.323372
  C      -9.091086     -3.337688      2.593754
  C      -8.582545     -2.798165      3.943107
  C      -7.132442     -3.215585      4.208826
  C      -2.283591      3.782670      6.624472
  C      -2.769774      2.340111      6.477037
  C      -1.615817      1.395973      6.191391
  O      -2.155710      0.065530      6.023113
  C      -1.266202     -0.968148      6.195376
  O      -0.103046     -0.819496      6.556963
  N      -1.899868     -2.145669      5.963007
  C      -1.156432     -3.372126      5.808464
  C      -1.887751     -4.629232      6.351768
  C      -2.563391     -4.334286      7.706977
  C      -1.526109     -4.113909      8.808318
  C      -0.687610     -5.390534      9.067200
  C      -0.795149     -6.399802      7.913352
  C      -0.767918     -5.716044      6.544744
  H      -0.530560      3.138446      3.380100
  H       0.054161      2.767266      1.742664
  H      -0.836174      1.539928      2.670189
  H      -2.292730      2.633290      0.888226
  H      -2.025305      4.204896      1.646630
  H      -4.213406      3.284682      2.278703
  H      -3.163180      3.421635      3.723687
  H      -3.639598     -0.847258      3.400136
  H      -4.773804     -1.058904      0.682168
  H      -5.227355     -2.187328      1.955608
  H      -4.190735     -4.134365     -0.180439
  H      -4.602882     -2.505626     -0.667874
  H      -3.090962     -3.533609     -2.326904
  H      -1.862583     -3.800222     -1.101920
  H      -1.122038     -1.809550     -2.107460
  H      -2.747982     -1.185447     -2.366863
  H      -2.887686     -0.217608     -0.259481
  H      -1.137584     -0.232503     -0.359637
  H      -1.120326     -2.486636      0.783805
  H      -1.772189     -1.207514      1.799655
  H      -9.610708     -0.808418     10.954507
  H     -10.165724     -2.233811     11.864133
  H     -11.348105     -1.166090     11.078253
  H     -10.490156     -1.841554      8.809778
  H     -11.044507     -3.257696      9.718280
  H      -8.667653     -3.742543     10.394751
  H      -8.114339     -2.352274      9.425417
  H      -8.736460     -5.434156      6.592572
  H      -6.611507     -6.313849      5.762972
  H      -5.884142     -4.736308      6.168891
  H      -7.997639     -6.520635      3.523842
  H      -8.987619     -5.338862      4.350849
  H      -9.298199     -5.369271      1.784972
  H      -7.662893     -4.705356      1.671163
  H      -8.778896     -2.659082      1.781057
  H     -10.195446     -3.344999      2.588255
  H      -9.227179     -3.156202      4.764031
  H      -8.650892     -1.698877      3.958413
  H      -6.765009     -2.754926      5.136350
  H      -6.498255     -2.821024      3.401854
  H      -3.122518      4.465970      6.816878
  H      -1.776094      4.128643      5.710617
  H      -1.567265      3.878329      7.456487
  H      -3.275487      2.010713      7.398129
  H      -3.509219      2.264647      5.664377
  H      -0.882097      1.390611      7.016068
  H      -1.088926      1.683315      5.264678
  H      -2.726253     -2.173093      5.315540
  H      -0.179706     -3.250257      6.289117
  H      -0.985768     -3.577318      4.731238
  H      -3.217712     -3.458863      7.592720
  H      -3.218165     -5.182907      7.964658
  H      -0.865133     -3.286942      8.504636
  H      -2.018957     -3.782129      9.734595
  H      -1.017794     -5.880013      9.995536
  H       0.366346     -5.118059      9.223039
  H      -1.728022     -6.974080      8.026071
  H       0.021585     -7.136138      7.974067
  H      -0.822193     -6.460361      5.738187
  H       0.212637     -5.229811      6.427937
  N      -4.212039     -2.538022      4.567394
  H      -4.748901     -1.769134      4.972624
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.273738630790
  N      -3.087319     -3.707072      2.019245
  C      -2.194159     -4.713656      1.430038
  C      -1.960547     -5.898247      2.345013
  N      -3.206207     -6.247999      3.035890
  C      -4.327677     -6.655179      2.181975
  C      -5.619156     -6.452844      2.957302
  N      -5.621232     -5.133335      3.608123
  Mo     -3.894214     -4.141298      3.832155
  N      -2.903397     -5.038082      5.371036
  C      -3.321345     -6.436234      5.473589
  C      -2.982267     -7.172681      4.172436
  H      -4.405021     -6.510528      5.653591
  H      -2.836110     -6.946213      6.318027
  H      -3.597872     -8.077558      4.050675
  H      -1.928238     -7.487509      4.167808
  H      -6.447456     -6.543774      2.235962
  H      -5.756035     -7.269839      3.695639
  H      -4.340936     -6.008307      1.295617
  H      -4.228730     -7.704133      1.844117
  H      -1.204732     -4.293879      1.175333
  H      -2.613833     -5.080069      0.475464
  H      -1.242513     -5.637789      3.135271
  H      -1.547037     -6.750421      1.768461
  C      -0.748340      2.545852      2.476130
  C      -2.045124      3.087225      1.878130
  C      -3.259766      2.895624      2.776273
  O      -3.460393      1.503561      3.126528
  C      -4.022127      0.742396      2.136482
  O      -4.475368      1.203573      1.091248
  N      -3.993159     -0.572556      2.472254
  C      -4.400053     -1.588847      1.537861
  C      -3.297786     -2.573704      1.054944
  C      -3.798860     -3.127295     -0.327520
  C      -2.727794     -3.128120     -1.421461
  C      -2.165116     -1.718849     -1.680795
  C      -2.047506     -0.889326     -0.382453
  C      -1.980515     -1.788779      0.851827
  C     -10.383843     -1.592881     10.938761
  C     -10.293225     -2.426570      9.658003
  C      -8.931800     -3.077556      9.514981
  O      -8.934460     -3.921537      8.334414
  C      -7.754482     -3.985697      7.637325
  O      -6.757625     -3.320196      7.886687
  N      -7.874162     -4.893473      6.626762
  C      -6.768170     -5.224933      5.754351
  C      -6.914236     -4.761672      4.275381
  C      -8.134943     -5.462035      3.639334
  C      -8.549664     -4.794889      2.328774
  C      -9.116980     -3.385806      2.610166
  C      -8.617514     -2.840785      3.960206
  C      -7.161714     -3.226929      4.216092
  C      -2.312692      3.777603      6.672273
  C      -2.780269      2.329197      6.498855
  C      -1.610234      1.400134      6.227916
  O      -2.127875      0.074100      6.006874
  C      -1.243740     -0.953730      6.219726
  O      -0.100593     -0.800005      6.636865
  N      -1.855490     -2.135603      5.954748
  C      -1.115191     -3.365001      5.819220
  C      -1.865188     -4.615064      6.352554
  C      -2.536343     -4.320291      7.710454
  C      -1.499754     -4.109254      8.814407
  C      -0.662594     -5.389880      9.062476
  C      -0.785393     -6.399743      7.909190
  C      -0.758761     -5.717398      6.538997
  H      -0.497261      3.056439      3.418828
  H       0.094675      2.686138      1.784229
  H      -0.832075      1.470494      2.692439
  H      -2.250365      2.608025      0.909084
  H      -1.953631      4.168567      1.679009
  H      -4.168704      3.283108      2.295066
  H      -3.119517      3.396113      3.743900
  H      -3.641826     -0.867503      3.382842
  H      -4.780946     -1.044221      0.668505
  H      -5.236128     -2.181813      1.931249
  H      -4.222084     -4.133302     -0.188702
  H      -4.638807     -2.505487     -0.673766
  H      -3.150647     -3.540051     -2.350095
  H      -1.905448     -3.803347     -1.140263
  H      -1.180126     -1.815126     -2.163786
  H      -2.809489     -1.188071     -2.397312
  H      -2.907930     -0.209223     -0.293043
  H      -1.159264     -0.240108     -0.414648
  H      -1.136864     -2.483956      0.736561
  H      -1.778006     -1.201063      1.756281
  H      -9.629568     -0.795824     10.948525
  H     -10.224679     -2.216353     11.830737
  H     -11.370310     -1.120893     11.035100
  H     -10.480038     -1.793897      8.776313
  H     -11.066831     -3.208660      9.660682
  H      -8.704147     -3.721182     10.383205
  H      -8.128955     -2.334898      9.419328
  H      -8.729492     -5.438998      6.592944
  H      -6.600962     -6.315547      5.767541
  H      -5.876746     -4.736389      6.168639
  H      -7.959965     -6.538943      3.523070
  H      -8.971054     -5.378202      4.352328
  H      -9.284218     -5.413848      1.792546
  H      -7.666118     -4.718501      1.673588
  H      -8.824441     -2.699664      1.800342
  H     -10.217646     -3.415939      2.611082
  H      -9.248295     -3.214848      4.782080
  H      -8.711304     -1.745098      3.980112
  H      -6.799972     -2.762479      5.142647
  H      -6.543806     -2.819018      3.406005
  H      -3.163278      4.451702      6.852683
  H      -1.788888      4.138172      5.772876
  H      -1.616314      3.873693      7.522724
  H      -3.304268      1.984692      7.405062
  H      -3.501595      2.254747      5.668180
  H      -0.906253      1.378186      7.070886
  H      -1.056437      1.713689      5.327775
  H      -2.680705     -2.151091      5.318352
  H      -0.146132     -3.243765      6.313626
  H      -0.929926     -3.575574      4.745015
  H      -3.182840     -3.439257      7.598409
  H      -3.197640     -5.165523      7.965347
  H      -0.838611     -3.278128      8.519528
  H      -1.993629     -3.785436      9.743801
  H      -0.984985     -5.879615      9.994078
  H       0.393395     -5.121124      9.207508
  H      -1.722740     -6.966142      8.028413
  H       0.024379     -7.143742      7.965993
  H      -0.824134     -6.463000      5.734295
  H       0.227314     -5.243950      6.414652
  N      -4.202507     -2.512964      4.558133
  H      -4.729828     -1.747528      4.978790
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.274530910542
  N      -3.085667     -3.725846      2.010716
  C      -2.191889     -4.736413      1.435210
  C      -1.959109     -5.908965      2.361518
  N      -3.204164     -6.251628      3.051011
  C      -4.326780     -6.659991      2.198879
  C      -5.617758     -6.448331      2.967541
  N      -5.620547     -5.122312      3.600527
  Mo     -3.892793     -4.134503      3.832302
  N      -2.900185     -5.021671      5.378072
  C      -3.332890     -6.417492      5.484533
  C      -2.982557     -7.166143      4.194416
  H      -4.420482     -6.478422      5.644011
  H      -2.871841     -6.926614      6.343076
  H      -3.590256     -8.076697      4.076325
  H      -1.926978     -7.471664      4.197633
  H      -6.443774     -6.549456      2.245699
  H      -5.759223     -7.256465      3.712883
  H      -4.333432     -6.018577      1.310035
  H      -4.234778     -7.711349      1.867388
  H      -1.204050     -4.319784      1.178355
  H      -2.607541     -5.118715      0.486644
  H      -1.244646     -5.638576      3.151568
  H      -1.541870     -6.766019      1.795905
  C      -0.760366      2.600564      2.439320
  C      -2.066150      3.102578      1.825154
  C      -3.281860      2.894362      2.718855
  O      -3.461522      1.500403      3.078160
  C      -4.012376      0.725153      2.093181
  O      -4.481980      1.177539      1.050550
  N      -3.978636     -0.588277      2.440122
  C      -4.389945     -1.609254      1.508709
  C      -3.291997     -2.598157      1.035219
  C      -3.806692     -3.150991     -0.344298
  C      -2.750511     -3.147652     -1.452245
  C      -2.192505     -1.734452     -1.714464
  C      -2.051866     -0.908829     -0.413243
  C      -1.974627     -1.811204      0.822337
  C     -10.368360     -1.659530     10.977235
  C     -10.295241     -2.470096      9.686702
  C      -8.923160     -3.092699      9.513242
  O      -8.931109     -3.917951      8.325591
  C      -7.754483     -3.974640      7.624087
  O      -6.755144     -3.314077      7.875840
  N      -7.878384     -4.876934      6.611003
  C      -6.774021     -5.214080      5.738291
  C      -6.910016     -4.737949      4.263763
  C      -8.138974     -5.416135      3.619010
  C      -8.534721     -4.736566      2.309320
  C      -9.085114     -3.320326      2.596046
  C      -8.590092     -2.792742      3.954310
  C      -7.139804     -3.198333      4.216407
  C      -2.345454      3.754664      6.737759
  C      -2.791714      2.307509      6.526032
  C      -1.605232      1.399354      6.261717
  O      -2.100156      0.065422      6.009503
  C      -1.220778     -0.956984      6.254065
  O      -0.095568     -0.799184      6.714483
  N      -1.813611     -2.142384      5.957663
  C      -1.081051     -3.377929      5.843379
  C      -1.858505     -4.614708      6.364294
  C      -2.531448     -4.306400      7.716693
  C      -1.499659     -4.106145      8.829544
  C      -0.673627     -5.391521      9.083734
  C      -0.810009     -6.405198      7.935949
  C      -0.768437     -5.732296      6.560444
  H      -0.528241      3.131115      3.376496
  H       0.084575      2.747852      1.751687
  H      -0.821061      1.527135      2.669364
  H      -2.253155      2.606313      0.859319
  H      -1.998294      4.182983      1.614007
  H      -4.197375      3.260472      2.232716
  H      -3.151802      3.405962      3.684263
  H      -3.626395     -0.882555      3.349636
  H      -4.765548     -1.062572      0.636153
  H      -5.231462     -2.197775      1.905235
  H      -4.228240     -4.157804     -0.202806
  H      -4.651375     -2.528764     -0.679433
  H      -3.186011     -3.559280     -2.377605
  H      -1.922983     -3.823623     -1.182445
  H      -1.216137     -1.828930     -2.214551
  H      -2.850278     -1.199096     -2.418294
  H      -2.905199     -0.220552     -0.312953
  H      -1.157515     -0.267162     -0.455877
  H      -1.131149     -2.505795      0.700025
  H      -1.763991     -1.222317      1.727499
  H      -9.624376     -0.845752     10.981022
  H     -10.174918     -2.293816     11.855517
  H     -11.363070     -1.208269     11.100956
  H     -10.510840     -1.827212      8.818509
  H     -11.060623     -3.265237      9.693980
  H      -8.670946     -3.744386     10.365742
  H      -8.135617     -2.330719      9.416164
  H      -8.736210     -5.413271      6.577671
  H      -6.621381     -6.304594      5.749344
  H      -5.881386     -4.737275      6.163786
  H      -7.977597     -6.495749      3.501270
  H      -8.979050     -5.323198      4.326372
  H      -9.277225     -5.340603      1.767816
  H      -7.646349     -4.671121      1.658775
  H      -8.776924     -2.631899      1.793167
  H     -10.187135     -3.333518      2.589473
  H      -9.230491     -3.166845      4.769368
  H      -8.672929     -1.696092      3.980610
  H      -6.778227     -2.746132      5.148882
  H      -6.512766     -2.790130      3.412243
  H      -3.207307      4.416957      6.909730
  H      -1.802000      4.135659      5.859486
  H      -1.675026      3.842119      7.605427
  H      -3.333545      1.941340      7.412920
  H      -3.492683      2.241282      5.679555
  H      -0.913867      1.377696      7.117504
  H      -1.042043      1.737493      5.373431
  H      -2.631997     -2.144415      5.322268
  H      -0.122875     -3.263171      6.363320
  H      -0.873975     -3.590013      4.774309
  H      -3.162481     -3.416027      7.594269
  H      -3.207458     -5.139002      7.970088
  H      -0.830235     -3.279145      8.543628
  H      -1.999079     -3.781882      9.753903
  H      -0.999360     -5.872853     10.018793
  H       0.387890     -5.132795      9.225221
  H      -1.757403     -6.957148      8.055848
  H      -0.010828     -7.160511      8.000866
  H      -0.840149     -6.481982      5.761727
  H       0.227357     -5.275339      6.435648
  N      -4.185388     -2.504854      4.551537
  H      -4.713231     -1.742801      4.987029
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.275327379830
  N      -3.087246     -3.712999      2.000074
  C      -2.178517     -4.713567      1.430363
  C      -1.934022     -5.882590      2.362487
  N      -3.176449     -6.239010      3.053450
  C      -4.299161     -6.657003      2.204276
  C      -5.593627     -6.448704      2.970479
  N      -5.610511     -5.117646      3.587117
  Mo     -3.887359     -4.119109      3.827043
  N      -2.878220     -4.996827      5.374903
  C      -3.304425     -6.393892      5.483705
  C      -2.941453     -7.145364      4.200779
  H      -4.392851     -6.458717      5.630572
  H      -2.853212     -6.895774      6.352137
  H      -3.533378     -8.068093      4.087426
  H      -1.879371     -7.431609      4.206219
  H      -6.418115     -6.567025      2.249373
  H      -5.728745     -7.250699      3.725520
  H      -4.306983     -6.017736      1.311387
  H      -4.204672     -7.710097      1.878086
  H      -1.193690     -4.287584      1.173354
  H      -2.586427     -5.105907      0.482537
  H      -1.224200     -5.598818      3.152573
  H      -1.502989     -6.736483      1.801846
  C      -0.721282      2.423788      2.523655
  C      -1.992916      3.000617      1.901693
  C      -3.229183      2.830175      2.778197
  O      -3.467263      1.441280      3.115804
  C      -4.026310      0.692648      2.115804
  O      -4.452219      1.161260      1.061805
  N      -4.019327     -0.620466      2.449131
  C      -4.428339     -1.634062      1.506808
  C      -3.326731     -2.604442      1.019956
  C      -3.862293     -3.183245     -0.341424
  C      -2.832567     -3.168651     -1.473642
  C      -2.316757     -1.748296     -1.763105
  C      -2.155073     -0.911096     -0.472065
  C      -2.032718     -1.797575      0.768461
  C     -10.381772     -1.610220     10.913570
  C     -10.298603     -2.436309      9.628069
  C      -8.929247     -3.070249      9.476208
  O      -8.926592     -3.915506      8.299524
  C      -7.744640     -3.983096      7.609257
  O      -6.749517     -3.309151      7.857726
  N      -7.866653     -4.885017      6.594724
  C      -6.759742     -5.220610      5.720221
  C      -6.895994     -4.732856      4.252279
  C      -8.131097     -5.396859      3.603002
  C      -8.515352     -4.702498      2.298004
  C      -9.054593     -3.282650      2.594673
  C      -8.561995     -2.771741      3.959540
  C      -7.114868     -3.190179      4.221202
  C      -2.424066      3.743356      6.791359
  C      -2.838554      2.289340      6.563329
  C      -1.631055      1.410240      6.298622
  O      -2.093296      0.079243      6.001148
  C      -1.212398     -0.934085      6.263610
  O      -0.101375     -0.768694      6.765547
  N      -1.785103     -2.122347      5.946079
  C      -1.049707     -3.356360      5.845529
  C      -1.833889     -4.591243      6.358048
  C      -2.504455     -4.280439      7.712354
  C      -1.474872     -4.082392      8.828414
  C      -0.639843     -5.363632      9.073444
  C      -0.783042     -6.379783      7.926843
  C      -0.744102     -5.708900      6.550343
  H      -0.481003      2.919156      3.477216
  H       0.142187      2.551123      1.853983
  H      -0.836231      1.348793      2.724568
  H      -2.189723      2.534184      0.923863
  H      -1.870735      4.080317      1.712235
  H      -4.125139      3.238946      2.288128
  H      -3.090114      3.320882      3.752859
  H      -3.680132     -0.930851      3.361753
  H      -4.816367     -1.081252      0.644582
  H      -5.259025     -2.231905      1.906822
  H      -4.256520     -4.197197     -0.179337
  H      -4.728334     -2.583745     -0.661938
  H      -3.278568     -3.601993     -2.382677
  H      -1.982946     -3.819413     -1.216832
  H      -1.356227     -1.824515     -2.294387
  H      -3.008263     -1.233898     -2.446550
  H      -3.012903     -0.234042     -0.353950
  H      -1.271494     -0.260032     -0.543205
  H      -1.179057     -2.475459      0.633419
  H      -1.816026     -1.194163      1.661355
  H      -9.629152     -0.807844     10.920433
  H     -10.208690     -2.237556     11.801435
  H     -11.368438     -1.140766     11.021416
  H     -10.499740     -1.800389      8.750007
  H     -11.069031     -3.225079      9.634262
  H      -8.688751     -3.707357     10.343952
  H      -8.142900     -2.310643      9.375992
  H      -8.727267     -5.417576      6.560628
  H      -6.613194     -6.313417      5.728671
  H      -5.869338     -4.745595      6.155462
  H      -7.978024     -6.476881      3.477771
  H      -8.971488     -5.302788      4.308613
  H      -9.263268     -5.293606      1.749788
  H      -7.624901     -4.641608      1.650645
  H      -8.736831     -2.589451      1.799970
  H     -10.156350     -3.284702      2.583720
  H      -9.207699     -3.148756      4.768433
  H      -8.637633     -1.674366      3.995654
  H      -6.751839     -2.749935      5.159425
  H      -6.484375     -2.777832      3.421270
  H      -3.300385      4.383442      6.965849
  H      -1.886030      4.145847      5.918889
  H      -1.758659      3.837653      7.662943
  H      -3.378164      1.903888      7.443103
  H      -3.533070      2.216167      5.710841
  H      -0.954599      1.378796      7.162641
  H      -1.058698      1.781445      5.432664
  H      -2.600278     -2.120200      5.313712
  H      -0.103852     -3.237281      6.384440
  H      -0.821598     -3.566009      4.781837
  H      -3.129967     -3.386335      7.588822
  H      -3.184699     -5.109295      7.965420
  H      -0.811708     -3.246283      8.553333
  H      -1.980638     -3.770603      9.754674
  H      -0.953371     -5.845770     10.013254
  H       0.423080     -5.099482      9.201426
  H      -1.731360     -6.931513      8.051191
  H       0.015525     -7.135782      7.989257
  H      -0.816392     -6.461455      5.752880
  H       0.252352     -5.252885      6.421510
  N      -4.184561     -2.490508      4.544433
  H      -4.725865     -1.737987      4.995298
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.276207887977
  N      -3.072336     -3.704896      2.009825
  C      -2.161060     -4.702957      1.443469
  C      -1.924810     -5.875712      2.372908
  N      -3.171293     -6.234342      3.055197
  C      -4.288725     -6.640459      2.196454
  C      -5.586356     -6.422207      2.952296
  N      -5.602915     -5.092607      3.573651
  Mo     -3.877346     -4.107336      3.833189
  N      -2.872585     -4.993065      5.378574
  C      -3.309491     -6.387918      5.482293
  C      -2.944622     -7.141598      4.200685
  H      -4.399790     -6.445569      5.621682
  H      -2.868292     -6.891822      6.354702
  H      -3.538340     -8.061564      4.084097
  H      -1.884573     -7.431413      4.208855
  H      -6.405374     -6.537387      2.225177
  H      -5.729484     -7.225548      3.704815
  H      -4.282297     -5.997544      1.306659
  H      -4.201850     -7.693052      1.866416
  H      -1.173397     -4.277870      1.194556
  H      -2.562621     -5.091851      0.490898
  H      -1.220423     -5.593297      3.168093
  H      -1.488965     -6.726735      1.812013
  C      -0.775153      2.462216      2.499434
  C      -2.062526      3.036370      1.915478
  C      -3.275697      2.838182      2.812037
  O      -3.494089      1.441581      3.129943
  C      -4.045934      0.694772      2.123180
  O      -4.478136      1.170946      1.074859
  N      -4.032235     -0.621622      2.452056
  C      -4.430203     -1.641063      1.509606
  C      -3.325024     -2.612436      1.021865
  C      -3.870822     -3.226314     -0.321145
  C      -2.850713     -3.231130     -1.462559
  C      -2.348259     -1.816509     -1.791180
  C      -2.167121     -0.953631     -0.522059
  C      -2.032343     -1.812869      0.736551
  C     -10.394972     -1.580448     10.885895
  C     -10.307821     -2.408248      9.602046
  C      -8.930843     -3.027289      9.447453
  O      -8.925135     -3.878129      8.274969
  C      -7.742216     -3.955268      7.589681
  O      -6.737849     -3.307711      7.852416
  N      -7.864360     -4.858812      6.575385
  C      -6.754310     -5.205139      5.707141
  C      -6.889730     -4.716367      4.240489
  C      -8.117877     -5.388568      3.586383
  C      -8.496461     -4.692073      2.281605
  C      -9.047530     -3.278060      2.579655
  C      -8.568813     -2.769567      3.949428
  C      -7.120211     -3.176578      4.215405
  C      -2.428295      3.720275      6.853772
  C      -2.816740      2.265436      6.612169
  C      -1.594823      1.413783      6.335798
  O      -2.041484      0.081971      6.022133
  C      -1.168493     -0.941269      6.296050
  O      -0.054314     -0.789740      6.800210
  N      -1.751067     -2.122484      5.960327
  C      -1.027685     -3.363856      5.860451
  C      -1.823706     -4.599186      6.361440
  C      -2.487803     -4.293217      7.721879
  C      -1.455208     -4.101703      8.835963
  C      -0.610691     -5.381279      9.063700
  C      -0.770964     -6.396962      7.920787
  C      -0.740512     -5.725650      6.545255
  H      -0.519779      2.945144      3.454174
  H       0.070327      2.608914      1.815984
  H      -0.876332      1.383279      2.685344
  H      -2.274866      2.585030      0.935654
  H      -1.953148      4.119341      1.744246
  H      -4.183197      3.244662      2.348656
  H      -3.120087      3.312566      3.789612
  H      -3.687675     -0.926870      3.369011
  H      -4.821924     -1.090758      0.647438
  H      -5.257788     -2.239698      1.916574
  H      -4.252670     -4.239718     -0.129996
  H      -4.745434     -2.642431     -0.646993
  H      -3.302487     -3.688511     -2.355248
  H      -1.993104     -3.868412     -1.199895
  H      -1.397375     -1.897130     -2.340211
  H      -3.056708     -1.319854     -2.469345
  H      -3.021119     -0.271000     -0.405730
  H      -1.281141     -0.309367     -0.620115
  H      -1.180452     -2.495049      0.607461
  H      -1.805360     -1.190795      1.611090
  H      -9.648818     -0.771897     10.889768
  H     -10.212996     -2.204459     11.774222
  H     -11.385375     -1.118546     10.995623
  H     -10.517409     -1.775869      8.723811
  H     -11.071049     -3.203289      9.611420
  H      -8.679700     -3.653371     10.321589
  H      -8.155010     -2.256978      9.338129
  H      -8.729234     -5.389160      6.541078
  H      -6.620438     -6.299359      5.720245
  H      -5.864201     -4.738109      6.152949
  H      -7.956468     -6.465992      3.455753
  H      -8.961010     -5.303429      4.288866
  H      -9.235689     -5.284194      1.723847
  H      -7.602088     -4.623258      1.641945
  H      -8.728171     -2.580528      1.791408
  H     -10.147197     -3.286660      2.560282
  H      -9.216833     -3.153372      4.751727
  H      -8.652560     -1.673334      3.992527
  H      -6.766119     -2.737450      5.157074
  H      -6.491892     -2.756493      3.419009
  H      -3.315179      4.336780      7.039880
  H      -1.903371      4.143949      5.984339
  H      -1.759161      3.818109      7.720574
  H      -3.346246      1.861740      7.487714
  H      -3.511602      2.188261      5.761531
  H      -0.915340      1.381216      7.197275
  H      -1.030373      1.806063      5.475220
  H      -2.564162     -2.109431      5.322265
  H      -0.092567     -3.254019      6.420250
  H      -0.781480     -3.563526      4.799670
  H      -3.109955     -3.395793      7.605466
  H      -3.169121     -5.122056      7.974211
  H      -0.800324     -3.256045      8.569926
  H      -1.961705     -3.804404      9.767560
  H      -0.902017     -5.864655     10.009017
  H       0.452015     -5.114132      9.168352
  H      -1.719574     -6.943294      8.053671
  H       0.023744     -7.157389      7.976683
  H      -0.826228     -6.478435      5.749721
  H       0.257000     -5.278201      6.407477
  N      -4.162304     -2.479755      4.556352
  H      -4.707848     -1.745499      5.018730
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.277050597522
  N      -3.069521     -3.715274      2.008621
  C      -2.153550     -4.710816      1.447739
  C      -1.919691     -5.883047      2.378202
  N      -3.166574     -6.244934      3.058621
  C      -4.284105     -6.650190      2.201501
  C      -5.582746     -6.421059      2.954510
  N      -5.595600     -5.088529      3.568653
  Mo     -3.868795     -4.110405      3.833372
  N      -2.858303     -4.991817      5.375898
  C      -3.300868     -6.383972      5.485827
  C      -2.940637     -7.146029      4.207053
  H      -4.391779     -6.437945      5.628061
  H      -2.859070     -6.882719      6.360984
  H      -3.537355     -8.064478      4.096286
  H      -1.882398     -7.439791      4.214520
  H      -6.401641     -6.540443      2.226916
  H      -5.727171     -7.218326      3.713211
  H      -4.273172     -6.012295      1.307462
  H      -4.203455     -7.705006      1.877180
  H      -1.164784     -4.282938      1.204659
  H      -2.548106     -5.099331      0.492282
  H      -1.217641     -5.598146      3.174702
  H      -1.480623     -6.732180      1.817494
  C      -0.783740      2.438407      2.563280
  C      -2.058538      3.014892      1.947824
  C      -3.296326      2.813653      2.813663
  O      -3.519555      1.417055      3.125970
  C      -4.055302      0.670566      2.108603
  O      -4.476653      1.151273      1.057711
  N      -4.052977     -0.643997      2.440282
  C      -4.449684     -1.666689      1.503316
  C      -3.339636     -2.632309      1.015139
  C      -3.900332     -3.253309     -0.321102
  C      -2.900287     -3.239810     -1.480291
  C      -2.422418     -1.816121     -1.812731
  C      -2.210501     -0.958510     -0.542681
  C      -2.054726     -1.824198      0.712183
  C     -10.407677     -1.556984     10.856899
  C     -10.318844     -2.393772      9.579783
  C      -8.933041     -2.994652      9.421925
  O      -8.925964     -3.854324      8.257018
  C      -7.740814     -3.944735      7.579109
  O      -6.729794     -3.315799      7.850874
  N      -7.863288     -4.848342      6.566089
  C      -6.751587     -5.201847      5.703360
  C      -6.881661     -4.706974      4.237572
  C      -8.112454     -5.368931      3.576042
  C      -8.468659     -4.666568      2.266064
  C      -9.006351     -3.244666      2.554637
  C      -8.542378     -2.744500      3.932660
  C      -7.099165     -3.164798      4.217317
  C      -2.461773      3.708474      6.888881
  C      -2.817633      2.239626      6.652535
  C      -1.579990      1.408143      6.374151
  O      -2.006106      0.079857      6.030559
  C      -1.136945     -0.947815      6.308238
  O      -0.028850     -0.804065      6.817054
  N      -1.718261     -2.121289      5.953239
  C      -1.002780     -3.367473      5.864400
  C      -1.808667     -4.599406      6.356997
  C      -2.473884     -4.289623      7.717222
  C      -1.442421     -4.086190      8.827819
  C      -0.574669     -5.350973      9.049376
  C      -0.746602     -6.379990      7.925397
  C      -0.728061     -5.727703      6.544067
  H      -0.558682      2.910608      3.532533
  H       0.082387      2.598263      1.904463
  H      -0.883661      1.356368      2.732710
  H      -2.244608      2.568256      0.959238
  H      -1.947676      4.100117      1.785499
  H      -4.193799      3.220092      2.324865
  H      -3.168947      3.287346      3.798543
  H      -3.713092     -0.949728      3.361366
  H      -4.844455     -1.120854      0.639648
  H      -5.273555     -2.265110      1.918250
  H      -4.263542     -4.272973     -0.124602
  H      -4.788881     -2.681612     -0.630752
  H      -3.362554     -3.700527     -2.367685
  H      -2.029198     -3.867356     -1.234642
  H      -1.488147     -1.881835     -2.391356
  H      -3.157489     -1.322204     -2.466827
  H      -3.058914     -0.272577     -0.405213
  H      -1.322178     -0.317736     -0.655415
  H      -1.202942     -2.504190      0.570283
  H      -1.816552     -1.203128      1.586988
  H      -9.670662     -0.737952     10.850753
  H     -10.211392     -2.172741     11.749010
  H     -11.404801     -1.107632     10.967826
  H     -10.541992     -1.770495      8.698065
  H     -11.071759     -3.198843      9.599677
  H      -8.668241     -3.606858     10.302436
  H      -8.167084     -2.214681      9.299238
  H      -8.733932     -5.368321      6.525564
  H      -6.631304     -6.297805      5.715665
  H      -5.862055     -4.745199      6.159423
  H      -7.960524     -6.448073      3.444540
  H      -8.960601     -5.275834      4.272182
  H      -9.207907     -5.249061      1.696684
  H      -7.564028     -4.608003      1.638723
  H      -8.662250     -2.549754      1.772722
  H     -10.106958     -3.238207      2.514457
  H      -9.207474     -3.123892      4.724325
  H      -8.614975     -1.647074      3.979637
  H      -6.754466     -2.732117      5.165606
  H      -6.456633     -2.744992      3.432028
  H      -3.362278      4.307873      7.073636
  H      -1.946581      4.140910      6.014355
  H      -1.795809      3.826014      7.758888
  H      -3.337657      1.826304      7.533216
  H      -3.510206      2.144298      5.800037
  H      -0.911610      1.364986      7.239707
  H      -1.010023      1.821110      5.527651
  H      -2.526316     -2.100759      5.313676
  H      -0.084176     -3.262054      6.451941
  H      -0.728830     -3.563148      4.812899
  H      -3.101033     -3.395495      7.598668
  H      -3.150747     -5.119444      7.974359
  H      -0.803866     -3.230020      8.565328
  H      -1.954892     -3.801023      9.759411
  H      -0.833889     -5.824692     10.005485
  H       0.485036     -5.070564      9.121080
  H      -1.693205     -6.921534      8.072921
  H       0.048372     -7.140176      7.984430
  H      -0.826295     -6.489121      5.761575
  H       0.268462     -5.288763      6.390336
  N      -4.147831     -2.480543      4.554292
  H      -4.698013     -1.765080      5.032769
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.277812071377
  N      -3.058855     -3.716538      2.015319
  C      -2.137447     -4.706468      1.451918
  C      -1.903187     -5.882474      2.378482
  N      -3.150218     -6.252032      3.056456
  C      -4.268954     -6.654462      2.201160
  C      -5.570047     -6.415281      2.953847
  N      -5.576416     -5.081439      3.568082
  Mo     -3.847934     -4.113337      3.839983
  N      -2.830676     -4.996581      5.372039
  C      -3.275068     -6.386190      5.486042
  C      -2.922646     -7.151719      4.205445
  H      -4.365103     -6.439424      5.636906
  H      -2.826140     -6.882108      6.359565
  H      -3.524643     -8.067978      4.100185
  H      -1.865465     -7.452293      4.210078
  H      -6.389147     -6.532778      2.224602
  H      -5.716051     -7.209014      3.716301
  H      -4.256477     -6.020593      1.303095
  H      -4.193117     -7.710815      1.880093
  H      -1.147210     -4.272956      1.215084
  H      -2.527883     -5.086410      0.489818
  H      -1.202532     -5.599056      3.176984
  H      -1.461374     -6.726749      1.812798
  C      -0.778017      2.442664      2.531391
  C      -2.065816      3.005654      1.932562
  C      -3.292159      2.791485      2.808573
  O      -3.506756      1.393353      3.119002
  C      -4.054714      0.651439      2.105164
  O      -4.490711      1.140431      1.064058
  N      -4.054012     -0.662260      2.438763
  C      -4.471234     -1.683657      1.513120
  C      -3.361236     -2.646483      1.015855
  C      -3.948407     -3.279621     -0.305553
  C      -2.975930     -3.258932     -1.486912
  C      -2.522950     -1.829015     -1.834958
  C      -2.276339     -0.966240     -0.573058
  C      -2.090463     -1.828204      0.681792
  C     -10.438580     -1.513170     10.794097
  C     -10.336489     -2.371782      9.532404
  C      -8.945015     -2.962880      9.388473
  O      -8.929911     -3.842554      8.239475
  C      -7.737832     -3.941704      7.575101
  O      -6.730118     -3.298387      7.846606
  N      -7.854214     -4.848378      6.564028
  C      -6.737877     -5.202972      5.707124
  C      -6.862958     -4.698202      4.242236
  C      -8.094528     -5.350270      3.570388
  C      -8.434154     -4.637564      2.259648
  C      -8.960294     -3.210954      2.545324
  C      -8.506676     -2.720628      3.930398
  C      -7.069091     -3.154405      4.228897
  C      -2.503117      3.676175      6.974879
  C      -2.817527      2.203228      6.723137
  C      -1.563420      1.412302      6.410680
  O      -1.976065      0.070639      6.065168
  C      -1.101474     -0.953546      6.331636
  O      -0.004722     -0.813265      6.866481
  N      -1.681460     -2.114821      5.955498
  C      -0.972785     -3.365626      5.874677
  C      -1.785801     -4.599538      6.353836
  C      -2.466441     -4.293843      7.711135
  C      -1.449005     -4.097326      8.840412
  C      -0.569678     -5.355065      9.060296
  C      -0.733275     -6.382079      7.929240
  C      -0.704333     -5.725577      6.546480
  H      -0.548181      2.917416      3.497807
  H       0.076485      2.613288      1.861546
  H      -0.860722      1.359306      2.703435
  H      -2.256033      2.559831      0.945054
  H      -1.970106      4.094310      1.775063
  H      -4.193151      3.198481      2.327741
  H      -3.161172      3.259794      3.794682
  H      -3.694635     -0.968445      3.338863
  H      -4.874746     -1.142039      0.650731
  H      -5.290946     -2.282284      1.941332
  H      -4.296610     -4.302666     -0.096504
  H      -4.849443     -2.716946     -0.596634
  H      -3.454356     -3.727357     -2.363020
  H      -2.091013     -3.877239     -1.258587
  H      -1.607339     -1.884235     -2.444840
  H      -3.285885     -1.343503     -2.467049
  H      -3.120850     -0.280100     -0.412874
  H      -1.390197     -0.326062     -0.710501
  H      -1.238394     -2.505199      0.527249
  H      -1.838260     -1.201549      1.550657
  H      -9.708743     -0.689292     10.778591
  H     -10.242839     -2.112587     11.696566
  H     -11.440549     -1.071014     10.891494
  H     -10.561988     -1.766643      8.639734
  H     -11.078922     -3.184075      9.564398
  H      -8.677737     -3.553737     10.280874
  H      -8.182547     -2.183089      9.252176
  H      -8.730448     -5.357529      6.509425
  H      -6.629729     -6.301671      5.710840
  H      -5.846889     -4.757551      6.173482
  H      -7.949865     -6.429359      3.430535
  H      -8.945755     -5.255653      4.262934
  H      -9.170601     -5.211555      1.675896
  H      -7.519991     -4.582811      1.644866
  H      -8.595961     -2.516428      1.771375
  H     -10.060293     -3.193728      2.486753
  H      -9.186206     -3.096828      4.711942
  H      -8.566766     -1.622265      3.984586
  H      -6.731108     -2.727646      5.182758
  H      -6.415624     -2.733836      3.454648
  H      -3.419817      4.239466      7.185020
  H      -2.017675      4.138712      6.101002
  H      -1.824454      3.802636      7.833218
  H      -3.310645      1.760034      7.602065
  H      -3.519355      2.099118      5.880533
  H      -0.866378      1.381472      7.265764
  H      -1.027487      1.850641      5.546808
  H      -2.483603     -2.087511      5.310338
  H      -0.074803     -3.268336      6.494695
  H      -0.662259     -3.552979      4.832991
  H      -3.091939     -3.398014      7.590099
  H      -3.151097     -5.124013      7.956128
  H      -0.814172     -3.230811      8.599033
  H      -1.978863     -3.830943      9.767385
  H      -0.822645     -5.835100     10.019322
  H       0.491704     -5.061753      9.130705
  H      -1.682316     -6.927858      8.065727
  H       0.064517     -7.139308      7.992775
  H      -0.801437     -6.485763      5.758877
  H       0.294697     -5.283024      6.400354
  N      -4.126869     -2.482325      4.565895
  H      -4.688297     -1.794883      5.068725
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.278602115096
  N      -3.046648     -3.714196      2.017212
  C      -2.120322     -4.703549      1.458622
  C      -1.893439     -5.881818      2.383860
  N      -3.143107     -6.251344      3.055462
  C      -4.259318     -6.650382      2.198006
  C      -5.562578     -6.404672      2.943966
  N      -5.567233     -5.069278      3.558614
  Mo     -3.836638     -4.108369      3.836873
  N      -2.819536     -4.991131      5.367212
  C      -3.274881     -6.378295      5.483847
  C      -2.924124     -7.149812      4.206131
  H      -4.365181     -6.423057      5.631257
  H      -2.833005     -6.876550      6.359271
  H      -3.533276     -8.060857      4.102340
  H      -1.870042     -7.459951      4.214693
  H      -6.375980     -6.517764      2.210147
  H      -5.716096     -7.197208      3.704981
  H      -4.242301     -6.020351      1.299617
  H      -4.185708     -7.707526      1.879236
  H      -1.130617     -4.269792      1.234135
  H      -2.500686     -5.078784      0.492522
  H      -1.197236     -5.602007      3.186565
  H      -1.450541     -6.725428      1.817796
  C      -0.787284      2.414557      2.552368
  C      -2.069162      2.986083      1.949566
  C      -3.300725      2.778569      2.819699
  O      -3.525278      1.381836      3.128378
  C      -4.068772      0.642070      2.109144
  O      -4.486470      1.129422      1.059993
  N      -4.070277     -0.671686      2.439101
  C      -4.481299     -1.693175      1.511780
  C      -3.369622     -2.653751      1.010696
  C      -3.964152     -3.306109     -0.296937
  C      -3.006426     -3.280111     -1.489692
  C      -2.587334     -1.846973     -1.856177
  C      -2.325247     -0.975084     -0.604294
  C      -2.113212     -1.826186      0.651971
  C     -10.454579     -1.513545     10.774182
  C     -10.351794     -2.376879      9.517312
  C      -8.954690     -2.950588      9.367480
  O      -8.934931     -3.830223      8.221320
  C      -7.738696     -3.931767      7.563989
  O      -6.731210     -3.286735      7.839000
  N      -7.852588     -4.838675      6.554361
  C      -6.736155     -5.196127      5.699402
  C      -6.855157     -4.686106      4.235508
  C      -8.085813     -5.334598      3.561510
  C      -8.420751     -4.624784      2.249919
  C      -8.944246     -3.197357      2.532700
  C      -8.498538     -2.708723      3.920303
  C      -7.064181     -3.143452      4.226758
  C      -2.497836      3.680858      6.999437
  C      -2.798176      2.202649      6.746656
  C      -1.537534      1.403335      6.460007
  O      -1.943465      0.070490      6.084122
  C      -1.077239     -0.957725      6.357237
  O       0.006772     -0.824558      6.917555
  N      -1.652293     -2.112767      5.952969
  C      -0.949722     -3.368789      5.887117
  C      -1.775329     -4.598586      6.352913
  C      -2.456437     -4.287755      7.705937
  C      -1.441622     -4.082539      8.833585
  C      -0.544581     -5.328391      9.050312
  C      -0.721893     -6.369558      7.939273
  C      -0.701887     -5.732586      6.549342
  H      -0.557400      2.888441      3.518766
  H       0.069482      2.579204      1.884444
  H      -0.877088      1.332023      2.726492
  H      -2.257945      2.542409      0.960836
  H      -1.966882      4.074335      1.793673
  H      -4.195221      3.193134      2.334059
  H      -3.172757      3.245387      3.806393
  H      -3.719597     -0.978488      3.351361
  H      -4.887233     -1.155364      0.647153
  H      -5.297944     -2.297120      1.940591
  H      -4.294088     -4.332169     -0.075675
  H      -4.877160     -2.759069     -0.580353
  H      -3.484562     -3.765305     -2.355697
  H      -2.107989     -3.877020     -1.265114
  H      -1.687476     -1.889044     -2.489096
  H      -3.373670     -1.380410     -2.470927
  H      -3.170425     -0.294623     -0.431899
  H      -1.446968     -0.330739     -0.760040
  H      -1.257659     -2.495029      0.490035
  H      -1.855788     -1.191176      1.512098
  H      -9.733501     -0.680679     10.749664
  H     -10.247189     -2.106716     11.678626
  H     -11.461456     -1.084507     10.874616
  H     -10.591459     -1.779621      8.622489
  H     -11.083283     -3.200524      9.560230
  H      -8.676486     -3.537274     10.256244
  H      -8.200334     -2.164614      9.227561
  H      -8.731425     -5.337931      6.490369
  H      -6.637164     -6.294849      5.696182
  H      -5.841226     -4.761251      6.169713
  H      -7.944443     -6.414150      3.423414
  H      -8.937937     -5.235250      4.252159
  H      -9.154219     -5.198931      1.665228
  H      -7.503906     -4.572490      1.639006
  H      -8.572772     -2.504661      1.761726
  H     -10.042649     -3.177352      2.466378
  H      -9.182396     -3.085330      4.697067
  H      -8.557798     -1.611014      3.976301
  H      -6.734099     -2.719881      5.184597
  H      -6.406419     -2.718144      3.460217
  H      -3.421871      4.248236      7.188490
  H      -1.993906      4.138170      6.131595
  H      -1.845017      3.813115      7.874572
  H      -3.308868      1.762183      7.620575
  H      -3.478355      2.091709      5.888042
  H      -0.871712      1.352949      7.334958
  H      -0.971317      1.846896      5.618440
  H      -2.447344     -2.076746      5.299779
  H      -0.067808     -3.277703      6.531407
  H      -0.608642     -3.558499      4.853528
  H      -3.084893     -3.394851      7.580271
  H      -3.137587     -5.116823      7.954258
  H      -0.818614     -3.209355      8.594910
  H      -1.975297     -3.825015      9.758948
  H      -0.768616     -5.796684     10.019358
  H       0.513703     -5.025666      9.090809
  H      -1.671441     -6.907021      8.090635
  H       0.073092     -7.129464      8.007045
  H      -0.813956     -6.500760      5.774554
  H       0.298779     -5.302408      6.386755
  N      -4.113756     -2.477064      4.561933
  H      -4.683207     -1.802583      5.089405
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.279333108831
  N      -3.043774     -3.720658      2.006858
  C      -2.114351     -4.706709      1.445624
  C      -1.884701     -5.885381      2.371964
  N      -3.131852     -6.255724      3.048606
  C      -4.253918     -6.659091      2.198529
  C      -5.556094     -6.411625      2.948621
  N      -5.558933     -5.072840      3.556120
  Mo     -3.824904     -4.110845      3.828064
  N      -2.797373     -4.987317      5.354530
  C      -3.253995     -6.374316      5.479429
  C      -2.909020     -7.150820      4.203369
  H      -4.343156     -6.416476      5.630338
  H      -2.810936     -6.872161      6.354760
  H      -3.522425     -8.061082      4.107029
  H      -1.854562     -7.464380      4.210636
  H      -6.372301     -6.526012      2.217015
  H      -5.708814     -7.199288      3.714030
  H      -4.242591     -6.035667      1.295321
  H      -4.181510     -7.718034      1.885815
  H      -1.126129     -4.269076      1.222608
  H      -2.494871     -5.080673      0.478618
  H      -1.185780     -5.607650      3.172980
  H      -1.444266     -6.729240      1.804248
  C      -0.824580      2.402672      2.620842
  C      -2.099730      2.988861      2.017183
  C      -3.342733      2.759801      2.868025
  O      -3.562068      1.356834      3.152545
  C      -4.095924      0.625511      2.120074
  O      -4.524713      1.121727      1.079917
  N      -4.091792     -0.691992      2.436033
  C      -4.500233     -1.710369      1.504856
  C      -3.386698     -2.665994      0.996768
  C      -3.980749     -3.332439     -0.301376
  C      -3.031125     -3.299968     -1.500157
  C      -2.638009     -1.862965     -1.878515
  C      -2.364008     -0.985802     -0.633066
  C      -2.137356     -1.832022      0.624276
  C     -10.449348     -1.442349     10.719870
  C     -10.339887     -2.325267      9.474868
  C      -8.943071     -2.896011      9.333390
  O      -8.923662     -3.797811      8.201327
  C      -7.725486     -3.918903      7.552460
  O      -6.712794     -3.291225      7.829851
  N      -7.841231     -4.836733      6.554630
  C      -6.728948     -5.200685      5.700531
  C      -6.844694     -4.687819      4.237253
  C      -8.076578     -5.329632      3.562518
  C      -8.404360     -4.626907      2.246607
  C      -8.917526     -3.193010      2.519417
  C      -8.481351     -2.703491      3.909586
  C      -7.052437     -3.144883      4.230754
  C      -2.506319      3.664060      7.038926
  C      -2.789587      2.185721      6.772107
  C      -1.519841      1.395301      6.490654
  O      -1.911614      0.075129      6.075977
  C      -1.055532     -0.958910      6.366129
  O       0.010398     -0.833526      6.962055
  N      -1.619421     -2.110661      5.932717
  C      -0.921126     -3.369669      5.885986
  C      -1.756546     -4.592922      6.343259
  C      -2.445210     -4.279224      7.689778
  C      -1.445423     -4.079550      8.835211
  C      -0.535498     -5.318772      9.045001
  C      -0.713385     -6.364970      7.936682
  C      -0.689628     -5.732523      6.543076
  H      -0.607567      2.847684      3.605332
  H       0.041932      2.588529      1.969056
  H      -0.916105      1.316019      2.760649
  H      -2.278173      2.568851      1.015020
  H      -1.994798      4.078508      1.887602
  H      -4.233710      3.176335      2.376988
  H      -3.229740      3.214596      3.863066
  H      -3.747069     -1.003888      3.355001
  H      -4.912209     -1.177105      0.640200
  H      -5.312282     -2.320916      1.934906
  H      -4.294815     -4.361775     -0.073727
  H      -4.903778     -2.799988     -0.580285
  H      -3.505106     -3.798085     -2.360920
  H      -2.122890     -3.879922     -1.274176
  H      -1.750238     -1.894770     -2.528503
  H      -3.442018     -1.410304     -2.479792
  H      -3.207936     -0.304946     -0.453960
  H      -1.487848     -0.341410     -0.799734
  H      -1.279552     -2.497566      0.457365
  H      -1.874795     -1.192905      1.479904
  H      -9.729504     -0.610346     10.685056
  H     -10.248486     -2.021263     11.635609
  H     -11.454948     -1.012806     10.810092
  H     -10.581672     -1.743607      8.569144
  H     -11.066131     -3.153569      9.531148
  H      -8.658230     -3.466979     10.233616
  H      -8.192026     -2.108866      9.176299
  H      -8.721954     -5.329779      6.487475
  H      -6.633915     -6.298915      5.693706
  H      -5.829444     -4.773709      6.168506
  H      -7.941789     -6.411578      3.432696
  H      -8.930967     -5.219087      4.249417
  H      -9.139683     -5.200610      1.666277
  H      -7.485121     -4.586210      1.637323
  H      -8.532521     -2.506950      1.748452
  H     -10.015973     -3.162750      2.442885
  H      -9.173570     -3.075806      4.681928
  H      -8.536345     -1.605824      3.961073
  H      -6.732124     -2.725067      5.193273
  H      -6.384055     -2.717105      3.474015
  H      -3.437644      4.217595      7.232983
  H      -2.008230      4.135280      6.175561
  H      -1.855212      3.797784      7.915777
  H      -3.304474      1.732757      7.635968
  H      -3.461631      2.075597      5.906940
  H      -0.873866      1.322184      7.374736
  H      -0.938932      1.858268      5.676037
  H      -2.409236     -2.068331      5.277716
  H      -0.052421     -3.280273      6.547749
  H      -0.550959     -3.565752      4.861766
  H      -3.068758     -3.384492      7.556357
  H      -3.134372     -5.104260      7.929256
  H      -0.828155     -3.191947      8.619894
  H      -1.994622     -3.844905      9.759800
  H      -0.743979     -5.788265     10.018566
  H       0.520789     -5.004881      9.074551
  H      -1.665350     -6.901168      8.088560
  H       0.080362     -7.125685      8.007812
  H      -0.805926     -6.502622      5.769386
  H       0.314415     -5.307067      6.377913
  N      -4.102484     -2.477994      4.550871
  H      -4.669569     -1.822799      5.104006
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.280034838238
  N      -3.036166     -3.719370      2.008742
  C      -2.101725     -4.700029      1.444726
  C      -1.874731     -5.882778      2.368862
  N      -3.123125     -6.252823      3.042551
  C      -4.246162     -6.651211      2.192406
  C      -5.548077     -6.404093      2.944088
  N      -5.550031     -5.066284      3.555459
  Mo     -3.811562     -4.110486      3.827597
  N      -2.779250     -4.990263      5.346553
  C      -3.243509     -6.375578      5.473326
  C      -2.905534     -7.151841      4.195776
  H      -4.332337     -6.410471      5.625646
  H      -2.803150     -6.880052      6.346121
  H      -3.528443     -8.055425      4.099452
  H      -1.853438     -7.475721      4.202661
  H      -6.364390     -6.511324      2.211288
  H      -5.704154     -7.193731      3.707133
  H      -4.234878     -6.026860      1.290475
  H      -4.174774     -7.709668      1.877164
  H      -1.113362     -4.257545      1.228486
  H      -2.479172     -5.070261      0.475351
  H      -1.176308     -5.610408      3.172125
  H      -1.434994     -6.726603      1.799627
  C      -0.833877      2.395133      2.625196
  C      -2.109698      2.976377      2.018036
  C      -3.353202      2.751417      2.870112
  O      -3.573031      1.350336      3.160406
  C      -4.113157      0.618323      2.131938
  O      -4.531613      1.107292      1.084308
  N      -4.100745     -0.699427      2.445585
  C      -4.512729     -1.717045      1.516005
  C      -3.401512     -2.669957      0.996341
  C      -4.006143     -3.343943     -0.289431
  C      -3.072624     -3.309406     -1.499808
  C      -2.699471     -1.869067     -1.887541
  C      -2.405247     -0.988510     -0.648244
  C      -2.159621     -1.831793      0.607273
  C     -10.509973     -1.449105     10.682019
  C     -10.374669     -2.335442      9.444029
  C      -8.964932     -2.877530      9.308131
  O      -8.930800     -3.794030      8.185520
  C      -7.726265     -3.915055      7.546340
  O      -6.717538     -3.279390      7.826438
  N      -7.833084     -4.844195      6.555864
  C      -6.720858     -5.206662      5.700717
  C      -6.833927     -4.685311      4.240176
  C      -8.065538     -5.321329      3.560357
  C      -8.393380     -4.616220      2.246566
  C      -8.898853     -3.179768      2.522253
  C      -8.467795     -2.696122      3.916102
  C      -7.043192     -3.142433      4.244359
  C      -2.458033      3.657770      7.067779
  C      -2.742081      2.185372      6.788287
  C      -1.473317      1.396814      6.501296
  O      -1.866419      0.079689      6.071275
  C      -1.025858     -0.966843      6.382188
  O       0.028095     -0.855860      7.001850
  N      -1.585204     -2.113742      5.922029
  C      -0.897152     -3.377565      5.893751
  C      -1.744368     -4.594785      6.342887
  C      -2.446580     -4.279426      7.681684
  C      -1.463487     -4.062774      8.836484
  C      -0.524984     -5.281345      9.044063
  C      -0.700320     -6.347059      7.954781
  C      -0.682106     -5.737208      6.552572
  H      -0.618082      2.843827      3.608066
  H       0.032773      2.579108      1.973162
  H      -0.924071      1.309130      2.769257
  H      -2.287931      2.549719      1.018405
  H      -2.005711      4.065355      1.879936
  H      -4.243956      3.166243      2.376843
  H      -3.240143      3.212010      3.862907
  H      -3.756933     -1.013974      3.367046
  H      -4.933595     -1.188644      0.653072
  H      -5.319663     -2.334717      1.947734
  H      -4.311019     -4.374701     -0.056305
  H      -4.936871     -2.818899     -0.557313
  H      -3.550957     -3.815528     -2.353397
  H      -2.156499     -3.879795     -1.279002
  H      -1.825954     -1.894855     -2.557094
  H      -3.520975     -1.425021     -2.471552
  H      -3.245156     -0.304348     -0.458037
  H      -1.530365     -0.345977     -0.828719
  H      -1.301273     -2.495880      0.430928
  H      -1.887620     -1.189764      1.457831
  H      -9.810129     -0.601071     10.645513
  H     -10.299276     -2.018130     11.600160
  H     -11.527315     -1.043712     10.765115
  H     -10.628578     -1.765335      8.536525
  H     -11.081176     -3.178793      9.502638
  H      -8.661441     -3.434609     10.213489
  H      -8.229986     -2.075432      9.140996
  H      -8.715201     -5.340971      6.480673
  H      -6.626288     -6.305451      5.683218
  H      -5.815243     -4.788328      6.165275
  H      -7.933143     -6.403177      3.429324
  H      -8.920460     -5.210467      4.245896
  H      -9.131984     -5.188460      1.668703
  H      -7.475976     -4.579619      1.635229
  H      -8.507147     -2.494559      1.754601
  H      -9.996260     -3.142950      2.441421
  H      -9.163935     -3.069799      4.683991
  H      -8.520666     -1.598605      3.969194
  H      -6.730074     -2.730121      5.213093
  H      -6.368424     -2.707571      3.497627
  H      -3.388699      4.204764      7.275721
  H      -1.967132      4.138837      6.206769
  H      -1.801673      3.784347      7.939231
  H      -3.257917      1.723452      7.645914
  H      -3.414482      2.082235      5.923468
  H      -0.831313      1.311850      7.388628
  H      -0.889608      1.869352      5.694556
  H      -2.370611     -2.062600      5.261528
  H      -0.039125     -3.292143      6.569983
  H      -0.498234     -3.580968      4.878964
  H      -3.080187     -3.393073      7.539272
  H      -3.128726     -5.110983      7.918152
  H      -0.865579     -3.159262      8.634013
  H      -2.027897     -3.848682      9.758262
  H      -0.704623     -5.740660     10.027147
  H       0.523668     -4.946572      9.048934
  H      -1.649723     -6.883687      8.118459
  H       0.096346     -7.103504      8.034385
  H      -0.803679     -6.517430      5.791123
  H       0.322015     -5.319066      6.374396
  N      -4.087729     -2.479164      4.556571
  H      -4.647314     -1.851841      5.139808
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.280779137195
  N      -3.027257     -3.721202      2.009877
  C      -2.093107     -4.697854      1.439304
  C      -1.867255     -5.884878      2.360003
  N      -3.115477     -6.252095      3.034588
  C      -4.241853     -6.644972      2.186994
  C      -5.540595     -6.398560      2.943160
  N      -5.538816     -5.064478      3.562198
  Mo     -3.794763     -4.116347      3.826971
  N      -2.758668     -4.997772      5.335238
  C      -3.229495     -6.380627      5.465670
  C      -2.898753     -7.155115      4.185608
  H      -4.318005     -6.409557      5.622463
  H      -2.788539     -6.891091      6.334660
  H      -3.528040     -8.054457      4.089055
  H      -1.847939     -7.484809      4.190541
  H      -6.358111     -6.496035      2.211326
  H      -5.700093     -7.192661      3.701288
  H      -4.231170     -6.017882      1.286926
  H      -4.173426     -7.702767      1.867912
  H      -1.103549     -4.252417      1.225390
  H      -2.472899     -5.064862      0.469425
  H      -1.165426     -5.618024      3.162700
  H      -1.431131     -6.729743      1.788495
  C      -0.857442      2.454167      2.598589
  C      -2.150002      3.002538      1.999022
  C      -3.380292      2.755000      2.861355
  O      -3.571579      1.350768      3.153391
  C      -4.112442      0.614269      2.129461
  O      -4.547823      1.100796      1.087612
  N      -4.090766     -0.702454      2.444680
  C      -4.514417     -1.720729      1.522320
  C      -3.408827     -2.678197      0.994928
  C      -4.023762     -3.361269     -0.277339
  C      -3.102328     -3.335039     -1.496733
  C      -2.738199     -1.896173     -1.897633
  C      -2.426618     -1.008638     -0.667871
  C      -2.169799     -1.843632      0.590208
  C     -10.534237     -1.428115     10.645304
  C     -10.389935     -2.341272      9.426291
  C      -8.976005     -2.870495      9.292860
  O      -8.935672     -3.792538      8.176708
  C      -7.725048     -3.921561      7.548650
  O      -6.716429     -3.288798      7.835729
  N      -7.826026     -4.854740      6.561880
  C      -6.715281     -5.213743      5.704590
  C      -6.821865     -4.683033      4.245529
  C      -8.054533     -5.310152      3.557558
  C      -8.378184     -4.598655      2.245090
  C      -8.871291     -3.158328      2.524095
  C      -8.445715     -2.683679      3.923010
  C      -7.026516     -3.138697      4.260167
  C      -2.420199      3.640032      7.119199
  C      -2.709977      2.170753      6.830604
  C      -1.445155      1.384605      6.529261
  O      -1.841325      0.078634      6.074907
  C      -1.009354     -0.973029      6.389550
  O       0.029585     -0.873292      7.034266
  N      -1.559685     -2.114440      5.905677
  C      -0.878927     -3.381909      5.897237
  C      -1.734827     -4.596739      6.340311
  C      -2.454590     -4.279734      7.669091
  C      -1.492540     -4.059961      8.840380
  C      -0.539389     -5.266906      9.053219
  C      -0.706708     -6.343031      7.970866
  C      -0.677819     -5.742622      6.562502
  H      -0.642327      2.915036      3.574904
  H      -0.001760      2.649694      1.938065
  H      -0.923671      1.367772      2.752480
  H      -2.327210      2.565779      1.004136
  H      -2.070599      4.092828      1.852794
  H      -4.282596      3.150387      2.375522
  H      -3.266351      3.220217      3.850809
  H      -3.751594     -1.019506      3.363888
  H      -4.940851     -1.196177      0.660269
  H      -5.321732     -2.337642      1.957290
  H      -4.324438     -4.391335     -0.035746
  H      -4.959140     -2.841078     -0.539187
  H      -3.585621     -3.849118     -2.341860
  H      -2.182664     -3.901445     -1.276981
  H      -1.875387     -1.924090     -2.581757
  H      -3.571305     -1.458112     -2.469599
  H      -3.261153     -0.318274     -0.473513
  H      -1.551055     -0.371210     -0.862254
  H      -1.313177     -2.509953      0.410059
  H      -1.890047     -1.196611      1.432921
  H      -9.849659     -0.567878     10.584151
  H     -10.310720     -1.971473     11.577695
  H     -11.558655     -1.039278     10.723497
  H     -10.655373     -1.795808      8.506846
  H     -11.084649     -3.192178      9.507629
  H      -8.665703     -3.418779     10.197073
  H      -8.248025     -2.066960      9.120120
  H      -8.711414     -5.342960      6.472490
  H      -6.618201     -6.312867      5.676812
  H      -5.804538     -4.803481      6.166416
  H      -7.927217     -6.392145      3.424125
  H      -8.911222     -5.198277      4.240429
  H      -9.123202     -5.166169      1.667995
  H      -7.462708     -4.568188      1.631497
  H      -8.469004     -2.474348      1.761187
  H      -9.967531     -3.110564      2.437607
  H      -9.148437     -3.057407      4.684762
  H      -8.493729     -1.585828      3.978460
  H      -6.720750     -2.734660      5.235304
  H      -6.342607     -2.699831      3.524440
  H      -3.347784      4.185836      7.342127
  H      -1.938142      4.127617      6.256895
  H      -1.754133      3.760227      7.985020
  H      -3.221465      1.700331      7.686686
  H      -3.390657      2.074974      5.970077
  H      -0.804068      1.280704      7.413637
  H      -0.860141      1.869366      5.732392
  H      -2.337675     -2.059293      5.237482
  H      -0.031163     -3.294912      6.586218
  H      -0.450376     -3.592204      4.895388
  H      -3.088780     -3.395181      7.515308
  H      -3.138483     -5.113983      7.896174
  H      -0.904912     -3.147345      8.655242
  H      -2.073263     -3.862529      9.754076
  H      -0.709341     -5.722457     10.041826
  H       0.506615     -4.918636      9.053152
  H      -1.657888     -6.879923      8.132446
  H       0.089726     -7.098333      8.061950
  H      -0.798376     -6.527613      5.803451
  H       0.329610     -5.328706      6.386034
  N      -4.072531     -2.488500      4.563150
  H      -4.627928     -1.890593      5.181506
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.281593058800
  N      -3.015952     -3.731967      2.011536
  C      -2.086149     -4.706980      1.435023
  C      -1.866699     -5.899663      2.351251
  N      -3.115023     -6.257454      3.031387
  C      -4.245900     -6.646331      2.185790
  C      -5.541108     -6.395122      2.942959
  N      -5.536448     -5.062092      3.561837
  Mo     -3.782958     -4.126274      3.826693
  N      -2.744036     -5.007245      5.328434
  C      -3.219966     -6.387710      5.463635
  C      -2.897334     -7.162413      4.181551
  H      -4.308484     -6.412561      5.626672
  H      -2.776642     -6.899925      6.330618
  H      -3.530470     -8.059330      4.085081
  H      -1.847427     -7.494041      4.183361
  H      -6.360935     -6.489631      2.212816
  H      -5.704448     -7.189865      3.699840
  H      -4.231220     -6.018848      1.285302
  H      -4.183795     -7.704519      1.866729
  H      -1.093978     -4.264364      1.224420
  H      -2.468388     -5.070671      0.464211
  H      -1.157884     -5.640878      3.150759
  H      -1.439824     -6.747287      1.777496
  C      -0.914681      2.497287      2.616886
  C      -2.214595      3.023826      2.012870
  C      -3.442301      2.749746      2.871374
  O      -3.601638      1.341660      3.161257
  C      -4.131381      0.598070      2.137391
  O      -4.580215      1.082113      1.099721
  N      -4.092058     -0.719262      2.451121
  C      -4.514020     -1.739688      1.532897
  C      -3.406378     -2.689620      0.997555
  C      -4.022356     -3.374105     -0.271590
  C      -3.108060     -3.336441     -1.497879
  C      -2.758210     -1.893032     -1.896125
  C      -2.439665     -1.010068     -0.665005
  C      -2.172950     -1.847417      0.590696
  C     -10.533468     -1.418231     10.625596
  C     -10.384364     -2.343345      9.419675
  C      -8.959308     -2.837338      9.268033
  O      -8.923914     -3.778115      8.166462
  C      -7.714502     -3.913697      7.539326
  O      -6.707060     -3.276785      7.820184
  N      -7.816853     -4.855515      6.561009
  C      -6.714739     -5.216085      5.697951
  C      -6.818504     -4.679219      4.239756
  C      -8.050488     -5.302189      3.545388
  C      -8.364259     -4.590006      2.229435
  C      -8.848263     -3.146317      2.504575
  C      -8.436194     -2.676953      3.909522
  C      -7.021199     -3.134180      4.260430
  C      -2.364293      3.619404      7.143297
  C      -2.666249      2.157459      6.839408
  C      -1.407083      1.369692      6.527950
  O      -1.809081      0.063087      6.062652
  C      -0.985217     -0.988355      6.379732
  O       0.038925     -0.896021      7.049271
  N      -1.524887     -2.124828      5.877018
  C      -0.858997     -3.398368      5.892831
  C      -1.729087     -4.602757      6.339319
  C      -2.461461     -4.266026      7.653972
  C      -1.516071     -4.039940      8.835618
  C      -0.556021     -5.237917      9.065186
  C      -0.727303     -6.332489      8.004334
  C      -0.685235     -5.756750      6.585234
  H      -0.713262      2.956072      3.596885
  H      -0.058118      2.712541      1.962909
  H      -0.962568      1.408650      2.763472
  H      -2.380921      2.586567      1.016641
  H      -2.153916      4.116012      1.868181
  H      -4.353834      3.122015      2.383123
  H      -3.340159      3.218477      3.860647
  H      -3.759103     -1.039141      3.371313
  H      -4.951695     -1.219491      0.673534
  H      -5.314464     -2.362600      1.970599
  H      -4.312270     -4.408341     -0.032667
  H      -4.965128     -2.863552     -0.526086
  H      -3.591046     -3.853430     -2.341972
  H      -2.182748     -3.895632     -1.283206
  H      -1.903734     -1.910751     -2.590676
  H      -3.602701     -1.458963     -2.455188
  H      -3.272920     -0.321678     -0.465019
  H      -1.566206     -0.370762     -0.863460
  H      -1.314299     -2.507819      0.404852
  H      -1.893532     -1.201217      1.434189
  H      -9.869989     -0.545102     10.541127
  H     -10.286964     -1.940317     11.561320
  H     -11.565247     -1.051734     10.712631
  H     -10.679178     -1.819391      8.497835
  H     -11.057054     -3.209365      9.524788
  H      -8.614194     -3.360983     10.177447
  H      -8.255472     -2.015908      9.063104
  H      -8.706183     -5.331264      6.464366
  H      -6.618439     -6.314756      5.666794
  H      -5.796086     -4.816583      6.151514
  H      -7.926466     -6.385072      3.414692
  H      -8.911445     -5.186513      4.222988
  H      -9.114412     -5.153900      1.653416
  H      -7.449015     -4.567729      1.615165
  H      -8.431302     -2.465207      1.746886
  H      -9.943319     -3.087344      2.407294
  H      -9.148126     -3.050647      4.662955
  H      -8.484029     -1.579014      3.964869
  H      -6.727105     -2.735290      5.240762
  H      -6.328323     -2.692733      3.535081
  H      -3.286030      4.170086      7.377048
  H      -1.884270      4.111926      6.285529
  H      -1.691093      3.725536      8.005930
  H      -3.180738      1.681633      7.688508
  H      -3.350986      2.077882      5.980744
  H      -0.758305      1.261277      7.412639
  H      -0.825162      1.861532      5.727418
  H      -2.301589     -2.064413      5.204393
  H      -0.017353     -3.308433      6.590558
  H      -0.407769     -3.625538      4.906116
  H      -3.087864     -3.379028      7.479437
  H      -3.152275     -5.093628      7.881142
  H      -0.934592     -3.125451      8.658694
  H      -2.109918     -3.847517      9.737636
  H      -0.716373     -5.676053     10.063297
  H       0.489989     -4.886375      9.052416
  H      -1.683416     -6.858646      8.170659
  H       0.062536     -7.092448      8.115040
  H      -0.811373     -6.553379      5.839828
  H       0.327919     -5.358499      6.405489
  N      -4.054388     -2.500165      4.569875
  H      -4.596711     -1.935837      5.230088
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.282477874228
  N      -3.004218     -3.745390      2.010943
  C      -2.078694     -4.720435      1.431969
  C      -1.865489     -5.918075      2.342697
  N      -3.114287     -6.266716      3.028113
  C      -4.248332     -6.650001      2.182415
  C      -5.540334     -6.396474      2.940683
  N      -5.535059     -5.065707      3.562816
  Mo     -3.772434     -4.141557      3.826862
  N      -2.728383     -5.023761      5.321856
  C      -3.213051     -6.400998      5.459342
  C      -2.895333     -7.174887      4.175065
  H      -4.302227     -6.421144      5.625415
  H      -2.770127     -6.913192      6.326382
  H      -3.527822     -8.071094      4.075207
  H      -1.846402     -7.504131      4.172946
  H      -6.361385     -6.490968      2.212002
  H      -5.704705     -7.194834      3.693983
  H      -4.228079     -6.018187      1.284424
  H      -4.192168     -7.707330      1.859945
  H      -1.085311     -4.282772      1.225573
  H      -2.458662     -5.082593      0.460872
  H      -1.151104     -5.664089      3.138556
  H      -1.446498     -6.767879      1.767577
  C      -0.976325      2.558149      2.622561
  C      -2.289804      3.053161      2.021748
  C      -3.506251      2.746753      2.884946
  O      -3.630049      1.333559      3.170268
  C      -4.151770      0.581544      2.150046
  O      -4.606265      1.061352      1.112019
  N      -4.084325     -0.737485      2.459488
  C      -4.503740     -1.758594      1.541670
  C      -3.396293     -2.702841      0.999919
  C      -4.023007     -3.383761     -0.267707
  C      -3.120201     -3.338117     -1.503766
  C      -2.775598     -1.892609     -1.897165
  C      -2.442769     -1.016412     -0.664585
  C      -2.167105     -1.857850      0.587702
  C     -10.525578     -1.399753     10.601987
  C     -10.384276     -2.355277      9.417842
  C      -8.953153     -2.825358      9.247671
  O      -8.920475     -3.773554      8.154522
  C      -7.711229     -3.914777      7.529475
  O      -6.702864     -3.279602      7.811003
  N      -7.813244     -4.862274      6.556383
  C      -6.717324     -5.222672      5.687402
  C      -6.816184     -4.675626      4.232766
  C      -8.055257     -5.284539      3.536221
  C      -8.355734     -4.564860      2.219931
  C      -8.818102     -3.113278      2.494495
  C      -8.411632     -2.654946      3.904201
  C      -7.001854     -3.127140      4.263349
  C      -2.317467      3.597453      7.150940
  C      -2.632780      2.137103      6.841757
  C      -1.375723      1.342234      6.539343
  O      -1.774574      0.045558      6.049447
  C      -0.964589     -1.011415      6.370658
  O       0.048902     -0.932041      7.062280
  N      -1.495001     -2.142161      5.847248
  C      -0.842529     -3.421102      5.886749
  C      -1.723817     -4.614890      6.339862
  C      -2.470980     -4.256264      7.641101
  C      -1.543619     -4.016199      8.833990
  C      -0.572362     -5.200911      9.080464
  C      -0.737375     -6.315351      8.040347
  C      -0.684217     -5.765455      6.612788
  H      -0.784211      3.021160      3.602259
  H      -0.125901      2.794244      1.968368
  H      -0.998881      1.468104      2.767131
  H      -2.447643      2.612734      1.026037
  H      -2.256167      4.146768      1.877438
  H      -4.430234      3.096728      2.404238
  H      -3.408745      3.213507      3.875118
  H      -3.754288     -1.059892      3.375314
  H      -4.948486     -1.235690      0.686430
  H      -5.301236     -2.382295      1.981612
  H      -4.308286     -4.420277     -0.031753
  H      -4.969637     -2.875286     -0.512226
  H      -3.611342     -3.853211     -2.344719
  H      -2.191800     -3.897278     -1.302195
  H      -1.930872     -1.905034     -2.603332
  H      -3.628816     -1.454609     -2.440382
  H      -3.271483     -0.326023     -0.456537
  H      -1.568592     -0.379345     -0.869606
  H      -1.309081     -2.515594      0.393975
  H      -1.884835     -1.213117      1.432178
  H      -9.884236     -0.513862     10.476657
  H     -10.245340     -1.888046     11.547486
  H     -11.562792     -1.052768     10.703208
  H     -10.707638     -1.861697      8.487396
  H     -11.040134     -3.229873      9.559577
  H      -8.586653     -3.329987     10.156602
  H      -8.270022     -1.994117      9.022950
  H      -8.707833     -5.327405      6.455224
  H      -6.625672     -6.320600      5.653451
  H      -5.793426     -4.832547      6.136245
  H      -7.943820     -6.369245      3.404789
  H      -8.916991     -5.160215      4.211474
  H      -9.117562     -5.115123      1.645377
  H      -7.441742     -4.557672      1.602926
  H      -8.381442     -2.435970      1.743608
  H      -9.911896     -3.032858      2.388468
  H      -9.134864     -3.023216      4.649812
  H      -8.449776     -1.555965      3.962164
  H      -6.712114     -2.737829      5.248751
  H      -6.297795     -2.688642      3.546605
  H      -3.232592      4.159195      7.382607
  H      -1.833486      4.086768      6.294474
  H      -1.640382      3.694384      8.015448
  H      -3.157063      1.666484      7.686428
  H      -3.314055      2.069308      5.977740
  H      -0.738893      1.219079      7.428943
  H      -0.778686      1.838658      5.754979
  H      -2.268404     -2.077654      5.172238
  H      -0.008082     -3.322865      6.594399
  H      -0.374761     -3.664511      4.914091
  H      -3.091126     -3.369067      7.444896
  H      -3.167306     -5.078407      7.869933
  H      -0.971182     -3.093226      8.667058
  H      -2.155956     -3.833300      9.727076
  H      -0.724520     -5.621097     10.086926
  H       0.470547     -4.842081      9.056011
  H      -1.693762     -6.839105      8.209936
  H       0.051597     -7.073108      8.170915
  H      -0.805722     -6.576087      5.882057
  H       0.330717     -5.373264      6.433870
  N      -4.033453     -2.517568      4.581516
  H      -4.557994     -1.989346      5.286649
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.283339301434
  N      -2.998808     -3.756031      2.008683
  C      -2.078584     -4.733587      1.427020
  C      -1.867366     -5.934168      2.335032
  N      -3.115848     -6.275575      3.027441
  C      -4.253096     -6.656763      2.183201
  C      -5.542988     -6.402627      2.944342
  N      -5.539107     -5.072371      3.566526
  Mo     -3.768005     -4.155250      3.825790
  N      -2.714994     -5.036546      5.315049
  C      -3.208997     -6.410350      5.456423
  C      -2.893421     -7.185531      4.172606
  H      -4.298098     -6.426912      5.623842
  H      -2.766563     -6.919042      6.325478
  H      -3.523049     -8.083371      4.071215
  H      -1.844216     -7.510788      4.167745
  H      -6.365975     -6.502216      2.218357
  H      -5.703169     -7.202840      3.696666
  H      -4.231160     -6.022391      1.286597
  H      -4.199706     -7.713688      1.859756
  H      -1.084221     -4.299803      1.218675
  H      -2.459979     -5.093538      0.455669
  H      -1.147748     -5.681222      3.126308
  H      -1.456141     -6.786582      1.759039
  C      -1.038598      2.616622      2.665396
  C      -2.360018      3.092308      2.066299
  C      -3.573140      2.743654      2.919057
  O      -3.664804      1.323462      3.186652
  C      -4.155061      0.565729      2.154490
  O      -4.606060      1.044422      1.114258
  N      -4.083641     -0.749105      2.464768
  C      -4.495657     -1.773232      1.544401
  C      -3.386351     -2.712622      1.002165
  C      -4.015977     -3.389002     -0.269975
  C      -3.114510     -3.334578     -1.507004
  C      -2.772102     -1.887761     -1.892519
  C      -2.432739     -1.019580     -0.655900
  C      -2.157729     -1.867851      0.592088
  C     -10.527779     -1.374836     10.576676
  C     -10.394695     -2.358470      9.415526
  C      -8.955873     -2.798575      9.222000
  O      -8.925561     -3.762223      8.142714
  C      -7.716971     -3.911232      7.518511
  O      -6.708478     -3.269307      7.791562
  N      -7.819857     -4.868938      6.555050
  C      -6.727325     -5.230690      5.681934
  C      -6.821838     -4.680023      4.229276
  C      -8.060660     -5.286415      3.531304
  C      -8.356572     -4.565412      2.215773
  C      -8.808235     -3.110429      2.488867
  C      -8.407373     -2.655197      3.900638
  C      -6.999891     -3.131336      4.264471
  C      -2.244693      3.587762      7.139504
  C      -2.588915      2.133300      6.826899
  C      -1.341327      1.326041      6.522869
  O      -1.745237      0.032360      6.022721
  C      -0.947769     -1.032365      6.346158
  O       0.059609     -0.963168      7.048232
  N      -1.469136     -2.157610      5.805765
  C      -0.828407     -3.441307      5.873184
  C      -1.718192     -4.624183      6.337132
  C      -2.471963     -4.247569      7.630755
  C      -1.553054     -3.996195      8.826801
  C      -0.575182     -5.173194      9.083544
  C      -0.743523     -6.303194      8.062569
  C      -0.685289     -5.774444      6.628893
  H      -0.864209      3.062616      3.657260
  H      -0.189389      2.889502      2.023324
  H      -1.035771      1.523528      2.783231
  H      -2.502566      2.665569      1.062157
  H      -2.350115      4.187889      1.941103
  H      -4.503409      3.077617      2.439388
  H      -3.491525      3.197802      3.916370
  H      -3.787272     -1.073595      3.398135
  H      -4.941947     -1.248257      0.690519
  H      -5.292402     -2.396156      1.986388
  H      -4.298961     -4.427025     -0.039272
  H      -4.962965     -2.880347     -0.512114
  H      -3.607868     -3.846678     -2.348344
  H      -2.184933     -3.893289     -1.312443
  H      -1.932359     -1.894206     -2.604314
  H      -3.628644     -1.444775     -2.425895
  H      -3.258997     -0.327337     -0.442653
  H      -1.556354     -0.385065     -0.860489
  H      -1.300565     -2.526247      0.394785
  H      -1.875960     -1.226675      1.440035
  H      -9.914202     -0.475214     10.409563
  H     -10.206287     -1.828207     11.526746
  H     -11.571356     -1.051930     10.697514
  H     -10.751764     -1.896029      8.480987
  H     -11.027724     -3.243358      9.593963
  H      -8.560740     -3.276730     10.132171
  H      -8.298367     -1.955399      8.969656
  H      -8.720116     -5.324840      6.452570
  H      -6.639731     -6.329163      5.649104
  H      -5.801134     -4.843908      6.126569
  H      -7.951386     -6.370882      3.397832
  H      -8.922090     -5.161041      4.205979
  H      -9.123728     -5.108310      1.643291
  H      -7.444536     -4.566436      1.596342
  H      -8.359152     -2.435769      1.743663
  H      -9.899726     -3.018973      2.375183
  H      -9.136602     -3.020538      4.641040
  H      -8.442762     -1.556161      3.960686
  H      -6.713797     -2.746761      5.252427
  H      -6.290872     -2.694198      3.552989
  H      -3.146040      4.168725      7.375346
  H      -1.752741      4.068792      6.280088
  H      -1.562768      3.665722      7.999733
  H      -3.122170      1.671854      7.673252
  H      -3.269325      2.083318      5.962997
  H      -0.707887      1.194223      7.412041
  H      -0.735241      1.820826      5.743124
  H      -2.239943     -2.090648      5.132363
  H      -0.002891     -3.330961      6.590231
  H      -0.349480     -3.702900      4.913217
  H      -3.088371     -3.360680      7.423178
  H      -3.170087     -5.066725      7.863969
  H      -0.987043     -3.068733      8.662797
  H      -2.175639     -3.817026      9.714796
  H      -0.716094     -5.576590     10.097078
  H       0.464530     -4.812760      9.042372
  H      -1.700773     -6.821401      8.237697
  H       0.042013     -7.061967      8.207077
  H      -0.809038     -6.596626      5.911732
  H       0.330719     -5.389436      6.448281
  N      -4.015416     -2.532414      4.591214
  H      -4.515713     -2.041356      5.344331
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.284136629818
  N      -2.992468     -3.767871      2.009539
  C      -2.075409     -4.749532      1.426340
  C      -1.866389     -5.952535      2.332426
  N      -3.114950     -6.287939      3.029947
  C      -4.252561     -6.671379      2.185985
  C      -5.544618     -6.415213      2.945911
  N      -5.545107     -5.080374      3.559924
  Mo     -3.767827     -4.168085      3.825131
  N      -2.705160     -5.048908      5.311691
  C      -3.206614     -6.420709      5.456516
  C      -2.891510     -7.198948      4.175297
  H      -4.295015     -6.434915      5.623097
  H      -2.765757     -6.925088      6.328679
  H      -3.519864     -8.097683      4.074120
  H      -1.841751     -7.523401      4.170654
  H      -6.366303     -6.525283      2.220141
  H      -5.699813     -7.212029      3.702251
  H      -4.230632     -6.039568      1.288356
  H      -4.197287     -7.728985      1.866315
  H      -1.080447     -4.317809      1.217056
  H      -2.457062     -5.103376      0.452452
  H      -1.143568     -5.701811      3.120885
  H      -1.463420     -6.807166      1.754572
  C      -1.127766      2.678395      2.708182
  C      -2.462162      3.124355      2.113938
  C      -3.666851      2.734795      2.961281
  O      -3.725898      1.309791      3.216015
  C      -4.195403      0.547681      2.176999
  O      -4.631909      1.021364      1.128008
  N      -4.092931     -0.768090      2.476448
  C      -4.492409     -1.792971      1.549057
  C      -3.376555     -2.721812      1.006956
  C      -4.000638     -3.393378     -0.274275
  C      -3.094456     -3.325358     -1.506009
  C      -2.759755     -1.874524     -1.880470
  C      -2.422564     -1.014135     -0.636985
  C      -2.150228     -1.871099      0.605501
  C     -10.482728     -1.311623     10.552412
  C     -10.368858     -2.325921      9.415716
  C      -8.928221     -2.741198      9.186563
  O      -8.911885     -3.728972      8.127451
  C      -7.709333     -3.900818      7.500221
  O      -6.691851     -3.276374      7.764928
  N      -7.824833     -4.865992      6.548628
  C      -6.741170     -5.235577      5.669253
  C      -6.831814     -4.684918      4.217009
  C      -8.068946     -5.287236      3.515113
  C      -8.355362     -4.570509      2.196231
  C      -8.793013     -3.109086      2.459548
  C      -8.403096     -2.653394      3.874611
  C      -7.000759     -3.136154      4.250166
  C      -2.208008      3.568142      7.133275
  C      -2.561865      2.114617      6.812010
  C      -1.314374      1.299098      6.521338
  O      -1.713138      0.014405      6.000042
  C      -0.929243     -1.060249      6.328639
  O       0.071089     -1.000884      7.043974
  N      -1.443045     -2.177640      5.765574
  C      -0.813960     -3.465946      5.860391
  C      -1.712160     -4.636379      6.335949
  C      -2.466332     -4.240848      7.623972
  C      -1.549265     -3.986870      8.822210
  C      -0.575454     -5.164889      9.089111
  C      -0.756111     -6.305046      8.082534
  C      -0.690336     -5.791741      6.643172
  H      -0.967489      3.117274      3.705908
  H      -0.286974      2.984404      2.069808
  H      -1.092038      1.584735      2.811802
  H      -2.590817      2.705253      1.104286
  H      -2.483727      4.221264      2.002907
  H      -4.603615      3.054356      2.483723
  H      -3.599628      3.177516      3.965745
  H      -3.805553     -1.092456      3.413559
  H      -4.944145     -1.269025      0.697489
  H      -5.281880     -2.423472      1.993393
  H      -4.280043     -4.433460     -0.051036
  H      -4.947146     -2.885176     -0.517707
  H      -3.583775     -3.834636     -2.351851
  H      -2.162426     -3.879795     -1.313317
  H      -1.921535     -1.869512     -2.593579
  H      -3.618473     -1.430527     -2.409273
  H      -3.250570     -0.324584     -0.418826
  H      -1.546257     -0.378233     -0.835867
  H      -1.290690     -2.527093      0.407863
  H      -1.874200     -1.234546      1.459603
  H      -9.894071     -0.406255     10.339130
  H     -10.119449     -1.729812     11.503350
  H     -11.526882     -1.005099     10.700432
  H     -10.765423     -1.896736      8.480707
  H     -10.976208     -3.218875      9.638525
  H      -8.495714     -3.186748     10.098512
  H      -8.297997     -1.889212      8.892511
  H      -8.731530     -5.304774      6.449796
  H      -6.662939     -6.334667      5.639344
  H      -5.811212     -4.851873      6.105783
  H      -7.963765     -6.372355      3.383771
  H      -8.931784     -5.155386      4.187062
  H      -9.125590     -5.106930      1.623409
  H      -7.440633     -4.584521      1.580175
  H      -8.324266     -2.440906      1.719981
  H      -9.881836     -3.005012      2.329366
  H      -9.141812     -3.013936      4.608529
  H      -8.432738     -1.554420      3.935315
  H      -6.719669     -2.752785      5.239907
  H      -6.283916     -2.702613      3.544707
  H      -3.106065      4.161446      7.358428
  H      -1.702076      4.044452      6.279530
  H      -1.532962      3.633063      8.000487
  H      -3.107242      1.657991      7.652745
  H      -3.232317      2.075660      5.938537
  H      -0.697435      1.152024      7.417616
  H      -0.691245      1.795683      5.759735
  H      -2.218664     -2.105668      5.093735
  H       0.002626     -3.347106      6.585690
  H      -0.329975     -3.750165      4.908185
  H      -3.073791     -3.350122      7.409437
  H      -3.171910     -5.052136      7.861296
  H      -0.980592     -3.061824      8.657046
  H      -2.176408     -3.802712      9.705165
  H      -0.709954     -5.553408     10.109081
  H       0.465600     -4.810460      9.033353
  H      -1.718986     -6.811905      8.260391
  H       0.021588     -7.069849      8.238048
  H      -0.821048     -6.621910      5.936375
  H       0.329312     -5.416068      6.462515
  N      -4.000323     -2.544485      4.604821
  H      -4.466075     -2.097590      5.408189
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.284857435343
  N      -2.990644     -3.781456      2.007048
  C      -2.074147     -4.766483      1.423658
  C      -1.866383     -5.969613      2.329117
  N      -3.113980     -6.302900      3.028629
  C      -4.253034     -6.685362      2.186615
  C      -5.545994     -6.426491      2.947781
  N      -5.546688     -5.087599      3.555214
  Mo     -3.765997     -4.180055      3.820419
  N      -2.690108     -5.058717      5.300196
  C      -3.202071     -6.427695      5.452276
  C      -2.891437     -7.212946      4.175121
  H      -4.290708     -6.433130      5.616674
  H      -2.766742     -6.930535      6.328085
  H      -3.522872     -8.109824      4.078395
  H      -1.842361     -7.541771      4.170460
  H      -6.366974     -6.541809      2.221914
  H      -5.697377     -7.219544      3.708400
  H      -4.234235     -6.055802      1.288366
  H      -4.197156     -7.743389      1.868680
  H      -1.079559     -4.334403      1.215500
  H      -2.454555     -5.114610      0.447471
  H      -1.143158     -5.721150      3.117495
  H      -1.468280     -6.825126      1.749155
  C      -1.211234      2.701770      2.775129
  C      -2.549861      3.142017      2.185116
  C      -3.753041      2.718168      3.017174
  O      -3.786819      1.289872      3.254782
  C      -4.227156      0.531056      2.199354
  O      -4.662144      1.008960      1.151465
  N      -4.105565     -0.786840      2.485631
  C      -4.494950     -1.808553      1.548619
  C      -3.374329     -2.732341      1.007886
  C      -3.990463     -3.403162     -0.278740
  C      -3.077749     -3.329208     -1.503588
  C      -2.749860     -1.875985     -1.873373
  C      -2.416618     -1.017909     -0.626759
  C      -2.148711     -1.877969      0.613190
  C     -10.458631     -1.256917     10.527913
  C     -10.360755     -2.296357      9.413402
  C      -8.919908     -2.689209      9.150451
  O      -8.912512     -3.693498      8.108220
  C      -7.712206     -3.876636      7.478791
  O      -6.690728     -3.249620      7.733562
  N      -7.832763     -4.859407      6.542864
  C      -6.750752     -5.239474      5.662872
  C      -6.834995     -4.688161      4.211558
  C      -8.070921     -5.281352      3.502738
  C      -8.347244     -4.565187      2.182169
  C      -8.769305     -3.097418      2.439732
  C      -8.389494     -2.645196      3.859042
  C      -6.994490     -3.139001      4.245290
  C      -2.177808      3.538921      7.137118
  C      -2.531005      2.089512      6.800047
  C      -1.283688      1.275972      6.503032
  O      -1.682720     -0.001223      5.966352
  C      -0.905397     -1.081406      6.295972
  O       0.083333     -1.026326      7.026894
  N      -1.410087     -2.193353      5.714428
  C      -0.791337     -3.484643      5.839519
  C      -1.700204     -4.640975      6.325359
  C      -2.459124     -4.225505      7.604328
  C      -1.547768     -3.961264      8.807615
  C      -0.572348     -5.134825      9.086579
  C      -0.756828     -6.289429      8.097013
  C      -0.684699     -5.796537      6.651183
  H      -1.064313      3.114878      3.785868
  H      -0.373066      3.041262      2.149517
  H      -1.155387      1.606444      2.848483
  H      -2.667573      2.743132      1.165999
  H      -2.587784      4.240769      2.099481
  H      -4.690950      3.028978      2.534998
  H      -3.704188      3.148867      4.028632
  H      -3.838916     -1.113527      3.430971
  H      -4.947162     -1.284616      0.698341
  H      -5.280587     -2.443000      1.993594
  H      -4.267964     -4.444006     -0.058088
  H      -4.935820     -2.895053     -0.525604
  H      -3.560583     -3.838168     -2.353238
  H      -2.143867     -3.879182     -1.307020
  H      -1.911293     -1.863931     -2.586277
  H      -3.609358     -1.434320     -2.402281
  H      -3.245816     -0.329795     -0.407113
  H      -1.540117     -0.381900     -0.820650
  H      -1.286801     -2.532206      0.419289
  H      -1.878972     -1.243347      1.469899
  H      -9.896359     -0.345750     10.274436
  H     -10.054476     -1.644560     11.474921
  H     -11.503526     -0.968243     10.703484
  H     -10.794467     -1.897262      8.482214
  H     -10.941084     -3.195954      9.675716
  H      -8.453512     -3.110997     10.055453
  H      -8.313584     -1.831466      8.825707
  H      -8.744579     -5.294566      6.447773
  H      -6.684023     -6.339244      5.632944
  H      -5.819744     -4.857711      6.097378
  H      -7.971472     -6.367143      3.371439
  H      -8.935414     -5.143415      4.171956
  H      -9.120014     -5.094620      1.606422
  H      -7.428967     -4.591188      1.571350
  H      -8.282068     -2.435071      1.706532
  H      -9.854854     -2.981060      2.293588
  H      -9.136639     -3.002447      4.586727
  H      -8.410982     -1.546502      3.922625
  H      -6.716613     -2.758538      5.237209
  H      -6.269854     -2.707443      3.546583
  H      -3.077220      4.128407      7.367428
  H      -1.671148      4.024143      6.289840
  H      -1.503217      3.593304      8.004086
  H      -3.078136      1.626060      7.635150
  H      -3.197673      2.059187      5.924612
  H      -0.671404      1.116012      7.398945
  H      -0.657325      1.780400      5.748906
  H      -2.189041     -2.118913      5.049495
  H       0.014252     -3.359663      6.575205
  H      -0.302117     -3.788161      4.895430
  H      -3.062680     -3.335030      7.378366
  H      -3.171325     -5.029378      7.846031
  H      -0.979308     -3.034574      8.641203
  H      -2.182512     -3.774503      9.686364
  H      -0.700124     -5.506844     10.113662
  H       0.468844     -4.780260      9.016804
  H      -1.723597     -6.788962      8.278751
  H       0.017888     -7.054799      8.264385
  H      -0.816479     -6.634922      5.955128
  H       0.337455     -5.426373      6.469681
  N      -3.982619     -2.558971      4.612454
  H      -4.405914     -2.156528      5.459539
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.285493324032
  N      -2.992191     -3.796559      2.009526
  C      -2.078299     -4.786194      1.425828
  C      -1.872036     -5.987253      2.332684
  N      -3.118886     -6.318073      3.033675
  C      -4.259735     -6.700760      2.194182
  C      -5.553299     -6.437173      2.955335
  N      -5.553549     -5.093100      3.550477
  Mo     -3.770946     -4.189309      3.818742
  N      -2.683023     -5.064929      5.293838
  C      -3.203164     -6.430493      5.455797
  C      -2.898348     -7.224320      4.183505
  H      -4.292171     -6.426870      5.619350
  H      -2.772473     -6.932046      6.335034
  H      -3.534368     -8.118651      4.093297
  H      -1.850337     -7.558574      4.179507
  H      -6.374374     -6.558437      2.229776
  H      -5.702470     -7.222905      3.723974
  H      -4.244625     -6.075070      1.293037
  H      -4.203947     -7.759902      1.879681
  H      -1.083590     -4.353836      1.216049
  H      -2.460924     -5.130810      0.449446
  H      -1.148217     -5.740817      3.121259
  H      -1.477517     -6.844110      1.751710
  C      -1.292002      2.766238      2.821649
  C      -2.636257      3.169581      2.216580
  C      -3.839817      2.710840      3.029991
  O      -3.842747      1.282635      3.267775
  C      -4.246305      0.517589      2.202052
  O      -4.666821      0.987744      1.144967
  N      -4.109981     -0.797611      2.488683
  C      -4.492654     -1.819201      1.547559
  C      -3.367635     -2.741629      1.012885
  C      -3.968666     -3.406993     -0.282605
  C      -3.041127     -3.329076     -1.494740
  C      -2.712576     -1.873168     -1.854497
  C      -2.390487     -1.020292     -0.600919
  C      -2.136335     -1.887005      0.636399
  C     -10.422791     -1.205588     10.524548
  C     -10.340645     -2.262759      9.426121
  C      -8.901197     -2.630740      9.121337
  O      -8.907320     -3.652122      8.095794
  C      -7.709791     -3.857563      7.466789
  O      -6.679476     -3.243702      7.717959
  N      -7.842970     -4.843308      6.537027
  C      -6.765546     -5.236112      5.655381
  C      -6.844319     -4.689147      4.203234
  C      -8.075608     -5.280002      3.487820
  C      -8.344811     -4.568911      2.164202
  C      -8.758991     -3.097079      2.413210
  C      -8.390496     -2.641910      3.833781
  C      -7.001441     -3.139728      4.230796
  C      -2.165057      3.503904      7.159450
  C      -2.513471      2.059211      6.800902
  C      -1.265581      1.252316      6.489752
  O      -1.665782     -0.018720      5.940093
  C      -0.889356     -1.101823      6.266936
  O       0.090238     -1.050906      7.009413
  N      -1.386302     -2.207991      5.667599
  C      -0.775146     -3.501382      5.817957
  C      -1.692328     -4.646471      6.316637
  C      -2.447650     -4.221127      7.594219
  C      -1.533542     -3.953124      8.796160
  C      -0.558108     -5.128185      9.073397
  C      -0.756495     -6.291418      8.096204
  C      -0.685204     -5.809058      6.646659
  H      -1.174044      3.169994      3.839793
  H      -0.457497      3.141783      2.211040
  H      -1.197841      1.672865      2.882387
  H      -2.728658      2.772488      1.194146
  H      -2.705910      4.267867      2.136473
  H      -4.777448      2.999827      2.532727
  H      -3.819697      3.142577      4.042338
  H      -3.869682     -1.123072      3.442763
  H      -4.943465     -1.296117      0.696936
  H      -5.275042     -2.459528      1.991487
  H      -4.250468     -4.447824     -0.067508
  H      -4.909743     -2.895143     -0.537259
  H      -3.512396     -3.833788     -2.353081
  H      -2.108843     -3.878740     -1.288375
  H      -1.867494     -1.856378     -2.560063
  H      -3.567394     -1.430861     -2.389904
  H      -3.220837     -0.331492     -0.385139
  H      -1.510787     -0.385700     -0.782790
  H      -1.272789     -2.542036      0.450111
  H      -1.875370     -1.257616      1.499200
  H      -9.892165     -0.286300     10.234592
  H      -9.972529     -1.566813     11.460928
  H     -11.467662     -0.938319     10.734870
  H     -10.815886     -1.890063      8.505310
  H     -10.890075     -3.169560      9.724410
  H      -8.393190     -3.028540     10.015682
  H      -8.324099     -1.765147      8.762354
  H      -8.760800     -5.263392      6.442003
  H      -6.709427     -6.336485      5.629928
  H      -5.834263     -4.853818      6.087940
  H      -7.976641     -6.366130      3.359153
  H      -8.942588     -5.139247      4.153158
  H      -9.117388     -5.097352      1.587991
  H      -7.424329     -4.604472      1.558266
  H      -8.260171     -2.441215      1.683545
  H      -9.840621     -2.975259      2.254064
  H      -9.142497     -2.995890      4.557486
  H      -8.408673     -1.543612      3.895275
  H      -6.726947     -2.755644      5.221766
  H      -6.272665     -2.710134      3.535395
  H      -3.067676      4.082278      7.400152
  H      -1.663030      4.005708      6.319940
  H      -1.486213      3.548631      8.025622
  H      -3.056922      1.581312      7.628561
  H      -3.181394      2.038111      5.925883
  H      -0.648784      1.082651      7.383519
  H      -0.645308      1.767804      5.739272
  H      -2.175156     -2.133279      5.014142
  H       0.026591     -3.370905      6.555144
  H      -0.292359     -3.827588      4.877090
  H      -3.050244     -3.329820      7.367190
  H      -3.163555     -5.021432      7.841082
  H      -0.965262     -3.025186      8.625725
  H      -2.166872     -3.764102      9.677830
  H      -0.672814     -5.489628     10.105927
  H       0.481824     -4.776584      8.984780
  H      -1.727256     -6.779947      8.285697
  H       0.012385     -7.061824      8.265667
  H      -0.824880     -6.650270      5.955427
  H       0.338648     -5.447078      6.459459
  N      -3.972726     -2.573817      4.624453
  H      -4.353381     -2.214077      5.510496
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.285912850743
  N      -2.993226     -3.824431      2.010318
  C      -2.083780     -4.820591      1.429551
  C      -1.882304     -6.017197      2.342855
  N      -3.130726     -6.343039      3.043185
  C      -4.271671     -6.726286      2.204531
  C      -5.565897     -6.451978      2.959495
  N      -5.564742     -5.100932      3.536503
  Mo     -3.780764     -4.202686      3.812668
  N      -2.685013     -5.071582      5.287988
  C      -3.211663     -6.432603      5.465189
  C      -2.915163     -7.240435      4.199842
  H      -4.300860     -6.419928      5.629793
  H      -2.784434     -6.929899      6.348710
  H      -3.558625     -8.130381      4.119333
  H      -1.869732     -7.582875      4.197441
  H      -6.384761     -6.579346      2.232884
  H      -5.718996     -7.227035      3.738304
  H      -4.254658     -6.106948      1.298872
  H      -4.218936     -7.787607      1.896363
  H      -1.087701     -4.390526      1.216707
  H      -2.470571     -5.167115      0.455420
  H      -1.158996     -5.770162      3.132089
  H      -1.488465     -6.877403      1.765700
  C      -1.415036      2.832664      2.886775
  C      -2.770208      3.201610      2.287345
  C      -3.957895      2.686841      3.087623
  O      -3.911695      1.256194      3.303396
  C      -4.283514      0.494325      2.224541
  O      -4.709538      0.965439      1.170145
  N      -4.111275     -0.822536      2.497337
  C      -4.484042     -1.840082      1.548293
  C      -3.353314     -2.758744      1.017795
  C      -3.937225     -3.409477     -0.290833
  C      -2.987716     -3.330387     -1.485721
  C      -2.647320     -1.872138     -1.829914
  C      -2.341776     -1.028837     -0.565707
  C      -2.111802     -1.905334      0.669822
  C     -10.369622     -1.161641     10.539144
  C     -10.308879     -2.231244      9.450609
  C      -8.874950     -2.573125      9.093963
  O      -8.899565     -3.604042      8.078913
  C      -7.706411     -3.825294      7.445974
  O      -6.668094     -3.221464      7.694398
  N      -7.852988     -4.814247      6.520349
  C      -6.779992     -5.224671      5.638469
  C      -6.855147     -4.686216      4.184067
  C      -8.087680     -5.270719      3.465701
  C      -8.339792     -4.569524      2.132432
  C      -8.736030     -3.088811      2.362398
  C      -8.384316     -2.629344      3.785637
  C      -7.003489     -3.135129      4.202429
  C      -2.128748      3.469828      7.168231
  C      -2.481269      2.032817      6.790483
  C      -1.238948      1.229723      6.455462
  O      -1.646827     -0.034335      5.894841
  C      -0.866743     -1.119720      6.209853
  O       0.113946     -1.071231      6.948404
  N      -1.364203     -2.224631      5.608129
  C      -0.763836     -3.520123      5.784011
  C      -1.689936     -4.649344      6.304766
  C      -2.436367     -4.202794      7.578510
  C      -1.513881     -3.927851      8.772674
  C      -0.548922     -5.107634      9.061954
  C      -0.767257     -6.281926      8.102960
  C      -0.692019     -5.817834      6.646773
  H      -1.314885      3.213961      3.914786
  H      -0.594377      3.252645      2.288314
  H      -1.280968      1.741975      2.921137
  H      -2.847949      2.823070      1.257398
  H      -2.876314      4.298003      2.231236
  H      -4.902486      2.949172      2.591592
  H      -3.956180      3.106039      4.103968
  H      -3.878342     -1.148366      3.450097
  H      -4.934572     -1.315735      0.698483
  H      -5.261396     -2.489579      1.986902
  H      -4.233892     -4.448854     -0.086862
  H      -4.869091     -2.886015     -0.556342
  H      -3.444654     -3.826124     -2.356911
  H      -2.061514     -3.885710     -1.265238
  H      -1.790396     -1.854216     -2.521558
  H      -3.492133     -1.423597     -2.376641
  H      -3.171904     -0.336370     -0.359546
  H      -1.454903     -0.398248     -0.729042
  H      -1.246669     -2.561573      0.495250
  H      -1.863742     -1.283755      1.541851
  H      -9.870067     -0.235960     10.216719
  H      -9.873719     -1.502057     11.460104
  H     -11.410022     -0.912002     10.789173
  H     -10.830008     -1.881266      8.545617
  H     -10.825512     -3.145584      9.783332
  H      -8.322138     -2.952048      9.969819
  H      -8.330890     -1.698271      8.705676
  H      -8.776644     -5.226697      6.429137
  H      -6.735699     -6.325788      5.621356
  H      -5.846286     -4.842370      6.068103
  H      -7.998415     -6.359435      3.348637
  H      -8.958427     -5.115488      4.123885
  H      -9.116608     -5.094569      1.558045
  H      -7.416091     -4.625529      1.532613
  H      -8.214885     -2.446083      1.635288
  H      -9.813977     -2.951993      2.182857
  H      -9.147326     -2.975461      4.502812
  H      -8.395597     -1.530614      3.840699
  H      -6.735491     -2.746696      5.193191
  H      -6.264906     -2.711366      3.512845
  H      -3.029933      4.043459      7.422657
  H      -1.625079      3.983908      6.333345
  H      -1.452057      3.502178      8.033151
  H      -3.021516      1.540897      7.616476
  H      -3.152982      2.021597      5.920497
  H      -0.618031      1.048826      7.341953
  H      -0.623074      1.754952      5.705106
  H      -2.171030     -2.151386      4.972276
  H       0.044582     -3.384790      6.512380
  H      -0.301185     -3.876213      4.844767
  H      -3.032940     -3.309094      7.343858
  H      -3.158880     -4.992641      7.838383
  H      -0.937801     -3.010379      8.584050
  H      -2.138830     -3.718458      9.653306
  H      -0.659549     -5.451335     10.101369
  H       0.494873     -4.767724      8.958753
  H      -1.745757     -6.751999      8.301261
  H      -0.008697     -7.060757      8.280514
  H      -0.838681     -6.664325      5.963439
  H       0.335563     -5.467104      6.454013
  N      -3.968232     -2.591362      4.628261
  H      -4.309172     -2.265037      5.542554
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.286259873867
  N      -2.995612     -3.838434      2.012909
  C      -2.094745     -4.839727      1.429548
  C      -1.893558     -6.033641      2.345771
  N      -3.141544     -6.359315      3.045680
  C      -4.284316     -6.736076      2.207582
  C      -5.576537     -6.455660      2.961784
  N      -5.572093     -5.103570      3.536002
  Mo     -3.785962     -4.212037      3.811356
  N      -2.683155     -5.078877      5.282017
  C      -3.216084     -6.435785      5.468408
  C      -2.928721     -7.251605      4.204710
  H      -4.305338     -6.415444      5.636173
  H      -2.789941     -6.933492      6.351987
  H      -3.579460     -8.136565      4.130652
  H      -1.886238     -7.601707      4.200177
  H      -6.395690     -6.580472      2.234839
  H      -5.733858     -7.227939      3.743069
  H      -4.264177     -6.115412      1.302685
  H      -4.237941     -7.797041      1.896523
  H      -1.097849     -4.414464      1.210615
  H      -2.490151     -5.189848      0.459805
  H      -1.169744     -5.785840      3.134430
  H      -1.497593     -6.893991      1.770242
  C      -1.448477      2.889188      2.921305
  C      -2.793827      3.214542      2.273528
  C      -3.995712      2.692807      3.051534
  O      -3.939237      1.265415      3.285229
  C      -4.289519      0.491636      2.209297
  O      -4.699983      0.950729      1.143627
  N      -4.111017     -0.821351      2.494372
  C      -4.476365     -1.842310      1.546306
  C      -3.342393     -2.763329      1.022577
  C      -3.913826     -3.404143     -0.294559
  C      -2.949990     -3.324584     -1.478474
  C      -2.603024     -1.865177     -1.811427
  C      -2.310316     -1.028768     -0.539932
  C      -2.094824     -1.910882      0.694711
  C     -10.335476     -1.137161     10.554507
  C     -10.288690     -2.214791      9.471552
  C      -8.860722     -2.542629      9.083424
  O      -8.898024     -3.573077      8.068964
  C      -7.704959     -3.811697      7.441838
  O      -6.659876     -3.223815      7.698012
  N      -7.860246     -4.798192      6.514891
  C      -6.788252     -5.221277      5.637558
  C      -6.860211     -4.685464      4.183056
  C      -8.094079     -5.267977      3.463929
  C      -8.343556     -4.565072      2.130765
  C      -8.733221     -3.082743      2.360657
  C      -8.386190     -2.626598      3.785070
  C      -7.007211     -3.133764      4.204399
  C      -2.174026      3.444232      7.179386
  C      -2.501889      2.008446      6.780558
  C      -1.248638      1.217818      6.449693
  O      -1.649124     -0.048622      5.886437
  C      -0.865138     -1.131883      6.199548
  O       0.110405     -1.088802      6.946707
  N      -1.355976     -2.232899      5.585249
  C      -0.755972     -3.529432      5.767645
  C      -1.684139     -4.655845      6.295312
  C      -2.421708     -4.204670      7.570922
  C      -1.493486     -3.931782      8.760169
  C      -0.531933     -5.114836      9.047482
  C      -0.762134     -6.290295      8.092148
  C      -0.687349     -5.826866      6.635137
  H      -1.384798      3.300996      3.939506
  H      -0.618345      3.306210      2.332813
  H      -1.294376      1.802751      2.993738
  H      -2.833184      2.812479      1.250173
  H      -2.921947      4.308005      2.188956
  H      -4.932299      2.935808      2.528744
  H      -4.024625      3.124951      4.062502
  H      -3.903757     -1.141433      3.456874
  H      -4.919320     -1.317588      0.692586
  H      -5.256566     -2.493447      1.977294
  H      -4.221320     -4.442367     -0.099372
  H      -4.839562     -2.873781     -0.568004
  H      -3.395501     -3.815146     -2.358302
  H      -2.027948     -3.882697     -1.248418
  H      -1.738884     -1.846505     -2.493674
  H      -3.441997     -1.413894     -2.364717
  H      -3.140654     -0.335946     -0.340938
  H      -1.420935     -0.399027     -0.691367
  H      -1.228964     -2.566898      0.526222
  H      -1.855796     -1.294559      1.573131
  H      -9.854793     -0.208075     10.212293
  H      -9.813914     -1.465235     11.466510
  H     -11.371487     -0.897344     10.828385
  H     -10.835903     -1.878760      8.575928
  H     -10.786686     -3.132256      9.825676
  H      -8.284478     -2.915436      9.945018
  H      -8.334927     -1.662586      8.684380
  H      -8.787369     -5.199476      6.419045
  H      -6.750543     -6.322318      5.626395
  H      -5.856169     -4.839895      6.071488
  H      -8.007263     -6.356589      3.346598
  H      -8.965165     -5.112891      4.120365
  H      -9.123892     -5.088451      1.559093
  H      -7.422301     -4.626004      1.529179
  H      -8.206301     -2.442703      1.636249
  H      -9.808860     -2.939854      2.176619
  H      -9.150207     -2.973732      4.499167
  H      -8.397362     -1.527643      3.841177
  H      -6.740078     -2.746342      5.196397
  H      -6.267494     -2.709192      3.517649
  H      -3.087049      4.002943      7.426958
  H      -1.669404      3.975103      6.361624
  H      -1.506867      3.476997      8.055398
  H      -3.039690      1.499702      7.592205
  H      -3.169601      1.996664      5.903646
  H      -0.624771      1.039648      7.339613
  H      -0.639837      1.751086      5.701848
  H      -2.173046     -2.163727      4.966343
  H       0.056771     -3.390561      6.489848
  H      -0.303454     -3.895642      4.828969
  H      -3.014517     -3.308459      7.336772
  H      -3.146939     -4.989892      7.835849
  H      -0.915567     -3.017209      8.566142
  H      -2.111588     -3.717926      9.643271
  H      -0.637315     -5.455352     10.089134
  H       0.513043     -4.779086      8.936811
  H      -1.743861     -6.751612      8.295408
  H      -0.009300     -7.074811      8.268348
  H      -0.836017     -6.671830      5.949381
  H       0.341018     -5.478465      6.440323
  N      -3.969752     -2.610176      4.641959
  H      -4.289134     -2.308981      5.572039
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.286549325499
  N      -2.994854     -3.851642      2.011108
  C      -2.100857     -4.859527      1.431580
  C      -1.904237     -6.050246      2.352205
  N      -3.153625     -6.374054      3.050416
  C      -4.297166     -6.748987      2.213176
  C      -5.588633     -6.458630      2.964410
  N      -5.579952     -5.102528      3.526081
  Mo     -3.793166     -4.215029      3.805310
  N      -2.688551     -5.078639      5.277837
  C      -3.222018     -6.431698      5.475685
  C      -2.944272     -7.257490      4.214959
  H      -4.310135     -6.409668      5.650556
  H      -2.790921     -6.926243      6.358458
  H      -3.603212     -8.137112      4.149559
  H      -1.904941     -7.616624      4.209500
  H      -6.409325     -6.586433      2.239057
  H      -5.750196     -7.222055      3.754105
  H      -4.271664     -6.131652      1.305163
  H      -4.257848     -7.811321      1.905599
  H      -1.103027     -4.441166      1.210787
  H      -2.498807     -5.215060      0.466318
  H      -1.180984     -5.801152      3.140600
  H      -1.505513     -6.911512      1.780105
  C      -1.461074      2.943056      2.933963
  C      -2.805685      3.223566      2.266950
  C      -4.002213      2.687179      3.041857
  O      -3.930232      1.259804      3.273801
  C      -4.275276      0.483553      2.199580
  O      -4.690568      0.940521      1.135238
  N      -4.094881     -0.828158      2.488546
  C      -4.462608     -1.848437      1.541404
  C      -3.330719     -2.775476      1.018972
  C      -3.901905     -3.413772     -0.297947
  C      -2.931118     -3.349133     -1.477027
  C      -2.571414     -1.894186     -1.812002
  C      -2.284441     -1.054264     -0.542359
  C      -2.079167     -1.930429      0.696865
  C     -10.328573     -1.167331     10.600712
  C     -10.284163     -2.219711      9.497146
  C      -8.856315     -2.513041      9.074726
  O      -8.898592     -3.542294      8.056266
  C      -7.703246     -3.797491      7.439471
  O      -6.652987     -3.224207      7.706330
  N      -7.866483     -4.768001      6.499565
  C      -6.793566     -5.202089      5.628322
  C      -6.864069     -4.674163      4.170974
  C      -8.102273     -5.256592      3.456907
  C      -8.351538     -4.557146      2.121495
  C      -8.732328     -3.071526      2.345281
  C      -8.382355     -2.610931      3.766201
  C      -7.004125     -3.120806      4.184842
  C      -2.196544      3.429512      7.227405
  C      -2.515710      1.997251      6.809969
  C      -1.260671      1.213389      6.466061
  O      -1.661456     -0.047163      5.892763
  C      -0.867565     -1.127621      6.185000
  O       0.115829     -1.085915      6.920968
  N      -1.360113     -2.228731      5.570118
  C      -0.759172     -3.525976      5.748734
  C      -1.683750     -4.652865      6.285711
  C      -2.416584     -4.203215      7.566625
  C      -1.481823     -3.920123      8.748339
  C      -0.508956     -5.096540      9.025283
  C      -0.744879     -6.277249      8.077950
  C      -0.682113     -5.820486      6.620754
  H      -1.413813      3.387872      3.938257
  H      -0.633690      3.354821      2.340299
  H      -1.289508      1.862444      3.043582
  H      -2.825392      2.803311      1.250854
  H      -2.957776      4.311923      2.161616
  H      -4.939938      2.916623      2.517373
  H      -4.037370      3.119249      4.051341
  H      -3.898594     -1.144669      3.451157
  H      -4.899732     -1.319746      0.687210
  H      -5.246701     -2.500315      1.964210
  H      -4.226207     -4.446503     -0.102058
  H      -4.819265     -2.873018     -0.578880
  H      -3.374051     -3.838710     -2.357602
  H      -2.014815     -3.913717     -1.240916
  H      -1.702116     -1.885275     -2.487689
  H      -3.403755     -1.440737     -2.372163
  H      -3.112865     -0.357232     -0.352069
  H      -1.392355     -0.428797     -0.692280
  H      -1.214080     -2.588845      0.534955
  H      -1.844738     -1.312059      1.574187
  H      -9.870353     -0.223126     10.269121
  H      -9.782285     -1.505341     11.492167
  H     -11.364781     -0.952492     10.899752
  H     -10.855317     -1.875849      8.622238
  H     -10.761398     -3.150420      9.841708
  H      -8.246749     -2.875441      9.922128
  H      -8.361869     -1.615059      8.666261
  H      -8.796297     -5.152450      6.393634
  H      -6.760393     -6.303444      5.626367
  H      -5.862780     -4.821062      6.066838
  H      -8.019442     -6.345660      3.343260
  H      -8.972324     -5.098117      4.112602
  H      -9.137698     -5.079938      1.557249
  H      -7.434417     -4.626738      1.515482
  H      -8.202509     -2.438542      1.617672
  H      -9.806340     -2.921804      2.161679
  H      -9.146171     -2.952204      4.481975
  H      -8.390161     -1.511264      3.816786
  H      -6.732287     -2.728064      5.173854
  H      -6.264497     -2.703373      3.493720
  H      -3.113574      3.979430      7.479688
  H      -1.690947      3.975092      6.417817
  H      -1.535348      3.458367      8.108489
  H      -3.052271      1.472962      7.614597
  H      -3.183528      1.992309      5.934219
  H      -0.634172      1.028295      7.350368
  H      -0.654710      1.753968      5.721784
  H      -2.192572     -2.165738      4.966708
  H       0.064878     -3.386731      6.457861
  H      -0.325608     -3.900722      4.804745
  H      -3.016890     -3.311023      7.336171
  H      -3.136257     -4.992313      7.838549
  H      -0.911506     -2.998165      8.550064
  H      -2.095947     -3.712098      9.640181
  H      -0.597748     -5.432564     10.068680
  H       0.530568     -4.756306      8.898022
  H      -1.724412     -6.735735      8.293102
  H       0.008546     -7.061788      8.250543
  H      -0.834057     -6.666654      5.939420
  H       0.343018     -5.473660      6.415190
  N      -3.981646     -2.617323      4.644258
  H      -4.305151     -2.321440      5.576653
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.286858535579
  N      -2.996443     -3.862830      2.004891
  C      -2.111914     -4.876097      1.424038
  C      -1.917149     -6.065534      2.347947
  N      -3.166061     -6.385409      3.049814
  C      -4.313340     -6.759052      2.216125
  C      -5.602355     -6.461057      2.967877
  N      -5.589856     -5.102207      3.523101
  Mo     -3.798391     -4.219879      3.798130
  N      -2.691602     -5.078195      5.270412
  C      -3.223340     -6.429038      5.478469
  C      -2.954815     -7.262235      4.218941
  H      -4.309725     -6.409056      5.663029
  H      -2.783015     -6.919558      6.358870
  H      -3.619328     -8.139005      4.162031
  H      -1.917241     -7.627205      4.210653
  H      -6.425613     -6.590678      2.245447
  H      -5.765774     -7.219856      3.761298
  H      -4.283710     -6.144838      1.305518
  H      -4.281686     -7.822646      1.912449
  H      -1.112232     -4.465532      1.196966
  H      -2.517376     -5.235344      0.462872
  H      -1.190603     -5.815558      3.132785
  H      -1.520235     -6.928566      1.777877
  C      -1.460178      2.932909      2.999672
  C      -2.785566      3.211195      2.293172
  C      -4.001725      2.682500      3.043811
  O      -3.937034      1.254135      3.274734
  C      -4.276269      0.478129      2.197934
  O      -4.675096      0.935982      1.127665
  N      -4.095354     -0.834987      2.485045
  C      -4.457262     -1.855237      1.536535
  C      -3.321913     -2.780448      1.015169
  C      -3.885626     -3.409570     -0.309583
  C      -2.905336     -3.344243     -1.481737
  C      -2.533004     -1.888991     -1.806665
  C      -2.254991     -1.055565     -0.530830
  C      -2.064933     -1.937542      0.708488
  C     -10.323104     -1.162406     10.622446
  C     -10.280670     -2.225113      9.523394
  C      -8.857392     -2.513076      9.089325
  O      -8.904726     -3.519647      8.053200
  C      -7.706009     -3.785178      7.446687
  O      -6.650028     -3.236368      7.734472
  N      -7.872579     -4.743132      6.496178
  C      -6.797735     -5.186764      5.632565
  C      -6.869325     -4.669507      4.169899
  C      -8.109177     -5.261766      3.466314
  C      -8.362822     -4.577775      2.123718
  C      -8.742369     -3.090377      2.332307
  C      -8.393165     -2.615719      3.748555
  C      -7.012468     -3.116622      4.170645
  C      -2.209631      3.433162      7.230941
  C      -2.528745      2.004926      6.803653
  C      -1.273914      1.226515      6.448871
  O      -1.676014     -0.039817      5.880556
  C      -0.874559     -1.116358      6.162077
  O       0.116592     -1.071447      6.887034
  N      -1.365516     -2.219809      5.549575
  C      -0.764307     -3.516970      5.725864
  C      -1.682715     -4.644811      6.271913
  C      -2.410105     -4.192995      7.555149
  C      -1.471444     -3.907619      8.732323
  C      -0.493724     -5.081288      9.006757
  C      -0.733681     -6.264111      8.063161
  C      -0.679262     -5.810492      6.605367
  H      -1.435566      3.395760      3.997745
  H      -0.612704      3.328916      2.421812
  H      -1.302361      1.853081      3.132628
  H      -2.781180      2.781114      1.280520
  H      -2.931062      4.298465      2.171934
  H      -4.928864      2.913924      2.500081
  H      -4.054439      3.114480      4.053814
  H      -3.906863     -1.150346      3.448941
  H      -4.889978     -1.326645      0.679388
  H      -5.245474     -2.506100      1.952256
  H      -4.219754     -4.440836     -0.122901
  H      -4.797186     -2.862781     -0.597682
  H      -3.344925     -3.827297     -2.368522
  H      -1.994093     -3.916387     -1.242719
  H      -1.656925     -1.882223     -2.473190
  H      -3.358314     -1.428402     -2.373254
  H      -3.083311     -0.355814     -0.347610
  H      -1.358858     -0.432184     -0.670661
  H      -1.200426     -2.598579      0.550942
  H      -1.836305     -1.323357      1.591325
  H      -9.880386     -0.212719     10.278184
  H      -9.763641     -1.488090     11.515088
  H     -11.358178     -0.958207     10.930334
  H     -10.861059     -1.891651      8.647565
  H     -10.748807     -3.157155      9.880084
  H      -8.250239     -2.888302      9.923895
  H      -8.363675     -1.614462      8.695929
  H      -8.805143     -5.118076      6.380470
  H      -6.764743     -6.288139      5.640041
  H      -5.866411     -4.807928      6.072169
  H      -8.025323     -6.351906      3.364646
  H      -8.979287     -5.096956      4.120878
  H      -9.152358     -5.106827      1.571331
  H      -7.449448     -4.654671      1.512143
  H      -8.210613     -2.465943      1.598696
  H      -9.816065     -2.938929      2.147358
  H      -9.156942     -2.951908      4.466883
  H      -8.405258     -1.515821      3.788156
  H      -6.742410     -2.714901      5.155750
  H      -6.273649     -2.704777      3.475401
  H      -3.125931      3.979351      7.491942
  H      -1.705471      3.987088      6.423312
  H      -1.549533      3.457062      8.109855
  H      -3.064999      1.472179      7.605655
  H      -3.197324      2.007206      5.931725
  H      -0.638793      1.046586      7.328470
  H      -0.674322      1.768577      5.696404
  H      -2.208779     -2.163717      4.958752
  H       0.069132     -3.375147      6.424229
  H      -0.338051     -3.893677      4.780572
  H      -3.010518     -3.301234      7.324785
  H      -3.127756     -4.982364      7.831201
  H      -0.904495     -2.983924      8.532422
  H      -2.082494     -3.702007      9.626432
  H      -0.575214     -5.415852     10.051085
  H       0.544189     -4.739580      8.873797
  H      -1.711306     -6.722009      8.285687
  H       0.019966     -7.048749      8.234381
  H      -0.835832     -6.657867      5.926960
  H       0.344368     -5.465230      6.393808
  N      -3.992968     -2.621790      4.639181
  H      -4.320449     -2.327959      5.570923
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.287105537792
  N      -2.992984     -3.879158      1.997857
  C      -2.119790     -4.899656      1.415215
  C      -1.927298     -6.088181      2.342013
  N      -3.176105     -6.401981      3.047719
  C      -4.327497     -6.772074      2.218156
  C      -5.613146     -6.467263      2.972805
  N      -5.595087     -5.106289      3.525379
  Mo     -3.797430     -4.231700      3.791331
  N      -2.686601     -5.085644      5.260093
  C      -3.222792     -6.432413      5.478371
  C      -2.965131     -7.273527      4.220428
  H      -4.307482     -6.411214      5.672774
  H      -2.774346     -6.919972      6.356552
  H      -3.635791     -8.146006      4.171214
  H      -1.930712     -7.646140      4.209354
  H      -6.438270     -6.597890      2.253853
  H      -5.776432     -7.224729      3.767023
  H      -4.294250     -6.159559      1.306556
  H      -4.303777     -7.836492      1.917033
  H      -1.117872     -4.498587      1.179288
  H      -2.533550     -5.261288      0.457960
  H      -1.197687     -5.836776      3.123273
  H      -1.533984     -6.953783      1.773742
  C      -1.501939      2.953332      3.047768
  C      -2.817340      3.209046      2.317451
  C      -4.034819      2.672042      3.056093
  O      -3.957140      1.242287      3.281050
  C      -4.277940      0.464923      2.198027
  O      -4.663015      0.922871      1.122481
  N      -4.095236     -0.848861      2.483580
  C      -4.445859     -1.867735      1.530749
  C      -3.307534     -2.790437      1.012124
  C      -3.868038     -3.408195     -0.320875
  C      -2.880708     -3.342478     -1.487757
  C      -2.491829     -1.887840     -1.802206
  C      -2.219741     -1.061882     -0.519837
  C      -2.045304     -1.950696      0.718473
  C     -10.301649     -1.150780     10.645236
  C     -10.265246     -2.205335      9.538937
  C      -8.847399     -2.471400      9.075903
  O      -8.904302     -3.483939      8.041960
  C      -7.706665     -3.751146      7.438701
  O      -6.652399     -3.187554      7.715951
  N      -7.875295     -4.721519      6.497477
  C      -6.797573     -5.173802      5.643026
  C      -6.867767     -4.662900      4.176179
  C      -8.116854     -5.250281      3.483146
  C      -8.364465     -4.579662      2.131107
  C      -8.724132     -3.084409      2.320809
  C      -8.377932     -2.601926      3.736465
  C      -7.000490     -3.108764      4.169143
  C      -2.251260      3.427651      7.229040
  C      -2.559620      1.995731      6.795661
  C      -1.296231      1.219348      6.459895
  O      -1.683161     -0.040762      5.876576
  C      -0.882375     -1.117208      6.157693
  O       0.112003     -1.073303      6.878442
  N      -1.363889     -2.218505      5.531892
  C      -0.763611     -3.516063      5.704349
  C      -1.675227     -4.645714      6.255260
  C      -2.396042     -4.188611      7.539053
  C      -1.451907     -3.910544      8.712768
  C      -0.480900     -5.088095      8.994357
  C      -0.724860     -6.267865      8.046665
  C      -0.671023     -5.810273      6.588009
  H      -1.495746      3.437650      4.037456
  H      -0.647538      3.344512      2.477884
  H      -1.342986      1.877123      3.202089
  H      -2.793843      2.766687      1.310308
  H      -2.971638      4.291954      2.180257
  H      -4.958756      2.897295      2.506468
  H      -4.096923      3.098923      4.067649
  H      -3.926488     -1.164244      3.454288
  H      -4.869539     -1.337087      0.669239
  H      -5.242588     -2.515461      1.935676
  H      -4.212644     -4.437652     -0.143635
  H      -4.772873     -2.852776     -0.614489
  H      -3.322507     -3.816623     -2.379535
  H      -1.975293     -3.925709     -1.250713
  H      -1.609143     -1.884643     -2.459842
  H      -3.308462     -1.416443     -2.374823
  H      -3.047214     -0.358501     -0.341755
  H      -1.318946     -0.441668     -0.649837
  H      -1.182557     -2.615989      0.564616
  H      -1.821249     -1.340516      1.606466
  H      -9.864743     -0.201224     10.304890
  H      -9.738961     -1.480257     11.531051
  H     -11.332805     -0.949946     10.962429
  H     -10.864345     -1.873646      8.674913
  H     -10.715635     -3.145645      9.896910
  H      -8.214316     -2.831227      9.902569
  H      -8.378881     -1.563595      8.665814
  H      -8.810206     -5.103826      6.382372
  H      -6.767267     -6.275193      5.656147
  H      -5.865366     -4.801269      6.085912
  H      -8.045564     -6.343238      3.395950
  H      -8.986596     -5.066035      4.135028
  H      -9.163567     -5.104619      1.587913
  H      -7.452890     -4.675264      1.516594
  H      -8.174545     -2.473808      1.585500
  H      -9.796103     -2.916226      2.125164
  H      -9.150778     -2.927717      4.452617
  H      -8.383216     -1.501395      3.767731
  H      -6.734664     -2.705571      5.154441
  H      -6.253311     -2.705523      3.476957
  H      -3.172254      3.973804      7.478116
  H      -1.740096      3.984634      6.427572
  H      -1.602044      3.452585      8.117788
  H      -3.104194      1.460412      7.590580
  H      -3.217352      1.999360      5.913147
  H      -0.677054      1.032443      7.346833
  H      -0.682156      1.762075      5.724748
  H      -2.215205     -2.168313      4.951356
  H       0.073795     -3.372258      6.399216
  H      -0.337004     -3.889862      4.758541
  H      -2.989008     -3.292141      7.307688
  H      -3.116443     -4.973348      7.817238
  H      -0.879595     -2.995931      8.508656
  H      -2.057728     -3.696970      9.602253
  H      -0.569222     -5.424662     10.039209
  H       0.562235     -4.750342      8.868615
  H      -1.703769     -6.726035      8.268900
  H       0.027509     -7.054099      8.217892
  H      -0.830075     -6.657423      5.906656
  H       0.354241     -5.462673      6.378951
  N      -3.997962     -2.633907      4.635383
  H      -4.324685     -2.348695      5.570502
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.287401328566
  N      -2.992311     -3.878242      1.990312
  C      -2.120274     -4.903137      1.409835
  C      -1.928799     -6.090499      2.337697
  N      -3.178081     -6.401223      3.043742
  C      -4.329640     -6.770403      2.215502
  C      -5.614787     -6.465641      2.972605
  N      -5.598352     -5.102050      3.520393
  Mo     -3.799648     -4.228248      3.783833
  N      -2.683429     -5.080890      5.251307
  C      -3.222233     -6.426501      5.473188
  C      -2.969641     -7.271207      4.217448
  H      -4.306526     -6.402542      5.669332
  H      -2.773322     -6.913491      6.351678
  H      -3.643409     -8.140585      4.171451
  H      -1.936965     -7.648786      4.205888
  H      -6.440299     -6.600541      2.255433
  H      -5.772947     -7.222035      3.769709
  H      -4.298828     -6.157560      1.304313
  H      -4.304783     -7.835131      1.914587
  H      -1.118302     -4.504092      1.171837
  H      -2.533604     -5.264088      0.453076
  H      -1.199743     -5.838543      3.119121
  H      -1.537354     -6.957697      1.769777
  C      -1.482311      2.938209      3.096364
  C      -2.781588      3.195029      2.336055
  C      -4.017543      2.664903      3.050614
  O      -3.951400      1.235103      3.277576
  C      -4.267638      0.461212      2.191213
  O      -4.649426      0.922130      1.115625
  N      -4.089003     -0.853099      2.476311
  C      -4.441526     -1.867901      1.519084
  C      -3.306197     -2.793720      1.002396
  C      -3.867895     -3.417682     -0.326650
  C      -2.878270     -3.365453     -1.491216
  C      -2.485706     -1.916203     -1.817045
  C      -2.219126     -1.079435     -0.540988
  C      -2.045827     -1.956679      0.702892
  C     -10.301663     -1.159117     10.665821
  C     -10.265460     -2.205726      9.552506
  C      -8.848911     -2.457205      9.074978
  O      -8.906583     -3.465586      8.036317
  C      -7.707941     -3.742049      7.438907
  O      -6.649735     -3.194408      7.725725
  N      -7.879163     -4.708479      6.494758
  C      -6.800346     -5.164742      5.643126
  C      -6.870198     -4.658691      4.174319
  C      -8.118349     -5.250180      3.482919
  C      -8.375132     -4.580058      2.132907
  C      -8.737546     -3.086034      2.324958
  C      -8.385048     -2.600602      3.738445
  C      -7.006160     -3.105244      4.164326
  C      -2.276413      3.415584      7.262283
  C      -2.579974      1.990449      6.806978
  C      -1.313943      1.219182      6.473794
  O      -1.695467     -0.038770      5.880050
  C      -0.891432     -1.113002      6.155332
  O       0.098840     -1.068784      6.883520
  N      -1.363446     -2.211538      5.519104
  C      -0.761718     -3.507582      5.690769
  C      -1.670897     -4.637392      6.244815
  C      -2.393950     -4.178359      7.528620
  C      -1.448821     -3.889598      8.699717
  C      -0.469434     -5.059439      8.981148
  C      -0.709345     -6.245674      8.040473
  C      -0.662514     -5.796872      6.579659
  H      -1.492055      3.436975      4.078658
  H      -0.612953      3.315164      2.538501
  H      -1.335360      1.862863      3.269102
  H      -2.738381      2.746812      1.331848
  H      -2.929426      4.277946      2.188953
  H      -4.929673      2.896443      2.482413
  H      -4.098709      3.090551      4.062098
  H      -3.929178     -1.170346      3.446731
  H      -4.859955     -1.333468      0.658225
  H      -5.242920     -2.513690      1.918255
  H      -4.217940     -4.443643     -0.142114
  H      -4.768380     -2.858329     -0.625870
  H      -3.320756     -3.844917     -2.378489
  H      -1.974989     -3.948758     -1.250076
  H      -1.599571     -1.920442     -2.470037
  H      -3.296744     -1.448718     -2.397854
  H      -3.048397     -0.377583     -0.368737
  H      -1.320788     -0.458597     -0.673808
  H      -1.182568     -2.622101      0.556008
  H      -1.825073     -1.339208      1.584999
  H      -9.879208     -0.201310     10.328232
  H      -9.724532     -1.488863     11.542586
  H     -11.332722     -0.973139     10.995255
  H     -10.875816     -1.873269      8.697144
  H     -10.703372     -3.152602      9.907331
  H      -8.204023     -2.815586      9.893953
  H      -8.392500     -1.542955      8.664269
  H      -8.815403     -5.082211      6.375105
  H      -6.771634     -6.266915      5.658088
  H      -5.868159     -4.792042      6.087942
  H      -8.042098     -6.341933      3.393168
  H      -8.986185     -5.071325      4.137493
  H      -9.174738     -5.107626      1.591703
  H      -7.466394     -4.671937      1.515184
  H      -8.193649     -2.474258      1.587884
  H      -9.809405     -2.922264      2.134316
  H      -9.152833     -2.926950      4.458576
  H      -8.391316     -1.500120      3.769286
  H      -6.735619     -2.700007      5.148209
  H      -6.264359     -2.702305      3.467598
  H      -3.200497      3.960765      7.505681
  H      -1.753419      3.980520      6.475321
  H      -1.640349      3.427461      8.158786
  H      -3.132476      1.445688      7.589597
  H      -3.228256      2.005999      5.917643
  H      -0.699246      1.028436      7.363880
  H      -0.696830      1.767622      5.744299
  H      -2.221310     -2.164734      4.948900
  H       0.076214     -3.364211      6.384535
  H      -0.337446     -3.880109      4.741890
  H      -2.993269     -3.286081      7.296612
  H      -3.110085     -4.965757      7.810491
  H      -0.881899     -2.971870      8.492108
  H      -2.055886     -3.677714      9.590759
  H      -0.551635     -5.390716     10.027488
  H       0.570573     -4.716097      8.848198
  H      -1.685492     -6.707939      8.268511
  H       0.048385     -7.026549      8.212595
  H      -0.821033     -6.648418      5.904256
  H       0.361040     -5.446903      6.365262
  N      -4.005157     -2.632010      4.630504
  H      -4.330151     -2.351402      5.567307
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.287661264458
  N      -2.995633     -3.887115      1.981463
  C      -2.129670     -4.921498      1.403293
  C      -1.942976     -6.105794      2.334449
  N      -3.191973     -6.405111      3.045897
  C      -4.348978     -6.776941      2.225574
  C      -5.629970     -6.465416      2.989530
  N      -5.609766     -5.094703      3.517454
  Mo     -3.808905     -4.224624      3.774551
  N      -2.683185     -5.070709      5.240069
  C      -3.225118     -6.412956      5.475465
  C      -2.984198     -7.268049      4.225863
  H      -4.308118     -6.383343      5.679012
  H      -2.772317     -6.895664      6.355083
  H      -3.662557     -8.134584      4.191100
  H      -1.953003     -7.652260      4.213177
  H      -6.461973     -6.612185      2.280561
  H      -5.776773     -7.211599      3.798285
  H      -4.325635     -6.170834      1.309292
  H      -4.326023     -7.844227      1.933090
  H      -1.126115     -4.528094      1.159199
  H      -2.547009     -5.279836      0.447126
  H      -1.210800     -5.856438      3.114014
  H      -1.561610     -6.977853      1.766767
  C      -1.455169      2.905576      3.078826
  C      -2.756881      3.162306      2.327123
  C      -3.990061      2.645242      3.050492
  O      -3.937191      1.215381      3.276778
  C      -4.250670      0.449806      2.184971
  O      -4.620345      0.916698      1.107833
  N      -4.082011     -0.865169      2.468240
  C      -4.432660     -1.872775      1.502043
  C      -3.296623     -2.798767      0.994818
  C      -3.844060     -3.414637     -0.343680
  C      -2.837980     -3.366202     -1.493960
  C      -2.431591     -1.918818     -1.812445
  C      -2.184578     -1.083393     -0.530526
  C      -2.029822     -1.963856      0.713041
  C     -10.295173     -1.170780     10.719199
  C     -10.262895     -2.206461      9.595891
  C      -8.852471     -2.426463      9.084427
  O      -8.912904     -3.422697      8.035459
  C      -7.713237     -3.709183      7.443794
  O      -6.650217     -3.176676      7.739770
  N      -7.888972     -4.671070      6.495594
  C      -6.809172     -5.136690      5.649897
  C      -6.878733     -4.645188      4.175281
  C      -8.124098     -5.246441      3.488562
  C      -8.387187     -4.591511      2.132499
  C      -8.750007     -3.095393      2.308626
  C      -8.398121     -2.593591      3.717495
  C      -7.019876     -3.092669      4.147656
  C      -2.345522      3.390400      7.321743
  C      -2.636071      1.977528      6.825033
  C      -1.362652      1.216048      6.502785
  O      -1.728844     -0.036465      5.886427
  C      -0.914845     -1.104671      6.149559
  O       0.069419     -1.056733      6.885782
  N      -1.367395     -2.197704      5.492168
  C      -0.762680     -3.492006      5.660397
  C      -1.664301     -4.623683      6.224025
  C      -2.379382     -4.168955      7.515098
  C      -1.426455     -3.875597      8.681361
  C      -0.432054     -5.038582      8.942561
  C      -0.678219     -6.228497      8.009774
  C      -0.653658     -5.784161      6.547518
  H      -1.446798      3.434415      4.042632
  H      -0.588721      3.253032      2.503292
  H      -1.322711      1.833349      3.282332
  H      -2.724005      2.702909      1.329559
  H      -2.897757      4.244862      2.168705
  H      -4.901469      2.888774      2.490236
  H      -4.061025      3.068543      4.061132
  H      -3.943629     -1.187095      3.441896
  H      -4.839583     -1.332699      0.639885
  H      -5.243101     -2.517294      1.888391
  H      -4.203767     -4.438491     -0.165254
  H      -4.734970     -2.845981     -0.653288
  H      -3.273660     -3.840239     -2.387948
  H      -1.941843     -3.956003     -1.244150
  H      -1.531961     -1.927704     -2.446553
  H      -3.225574     -1.445887     -2.411347
  H      -3.017034     -0.383167     -0.368344
  H      -1.285048     -0.461657     -0.647886
  H      -1.167443     -2.632814      0.578074
  H      -1.818102     -1.348538      1.599513
  H      -9.906991     -0.196930     10.380109
  H      -9.683992     -1.494306     11.576686
  H     -11.322735     -1.016391     11.078004
  H     -10.900934     -1.879198      8.759119
  H     -10.669972     -3.166509      9.951797
  H      -8.184045     -2.784211      9.882203
  H      -8.420929     -1.500557      8.675145
  H      -8.827352     -5.029961      6.368568
  H      -6.784394     -6.239541      5.670475
  H      -5.876820     -4.764929      6.097614
  H      -8.041417     -6.338219      3.407812
  H      -8.992092     -5.065851      4.142213
  H      -9.186996     -5.126022      1.597594
  H      -7.479652     -4.688351      1.514492
  H      -8.205109     -2.491250      1.566555
  H      -9.821098     -2.935357      2.114288
  H      -9.164129     -2.913919      4.442155
  H      -8.405084     -1.493251      3.737198
  H      -6.749157     -2.677074      5.127334
  H      -6.280731     -2.694673      3.445381
  H      -3.276408      3.924141      7.561006
  H      -1.811861      3.976619      6.560034
  H      -1.722551      3.381595      8.228330
  H      -3.204888      1.415447      7.580746
  H      -3.263211      2.015755      5.921097
  H      -0.760845      1.016724      7.401492
  H      -0.737787      1.776210      5.788977
  H      -2.240344     -2.158715      4.942489
  H       0.079046     -3.351340      6.348605
  H      -0.346533     -3.860892      4.704708
  H      -2.985720     -3.279222      7.291224
  H      -3.090783     -4.960294      7.801224
  H      -0.870926     -2.946036      8.476780
  H      -2.030476     -3.678709      9.583110
  H      -0.489988     -5.368811      9.989493
  H       0.599166     -4.687268      8.787479
  H      -1.648248     -6.694623      8.252749
  H       0.085637     -7.005138      8.172907
  H      -0.823990     -6.638220      5.879820
  H       0.365809     -5.435897      6.316224
  N      -4.023434     -2.629892      4.621426
  H      -4.345657     -2.358229      5.559530
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.287870306302
  N      -2.993046     -3.900012      1.972533
  C      -2.132229     -4.940993      1.397190
  C      -1.953538     -6.124221      2.329973
  N      -3.203741     -6.411435      3.043376
  C      -4.363286     -6.782109      2.226319
  C      -5.640452     -6.465839      2.993987
  N      -5.615384     -5.092892      3.514934
  Mo     -3.811028     -4.229551      3.764754
  N      -2.683459     -5.071631      5.228404
  C      -3.230238     -6.410459      5.473595
  C      -2.999325     -7.271835      4.226599
  H      -4.312000     -6.374514      5.683902
  H      -2.774775     -6.891099      6.352931
  H      -3.682635     -8.134565      4.196878
  H      -1.970637     -7.662448      4.212932
  H      -6.474829     -6.615716      2.289349
  H      -5.782956     -7.208474      3.806043
  H      -4.342112     -6.178338      1.309009
  H      -4.342807     -7.850178      1.936768
  H      -1.126848     -4.552566      1.153314
  H      -2.550508     -5.296183      0.440333
  H      -1.218962     -5.878959      3.108672
  H      -1.581455     -7.001078      1.763659
  C      -1.481691      2.930556      3.169235
  C      -2.757057      3.170228      2.361938
  C      -4.017593      2.641630      3.035679
  O      -3.961035      1.211983      3.265565
  C      -4.255696      0.443263      2.170038
  O      -4.618954      0.907346      1.089252
  N      -4.076699     -0.872316      2.453613
  C      -4.421225     -1.881302      1.484976
  C      -3.284517     -2.811041      0.985631
  C      -3.822008     -3.425864     -0.357538
  C      -2.802028     -3.391401     -1.496057
  C      -2.378269     -1.949541     -1.816496
  C      -2.149044     -1.108026     -0.535926
  C      -2.010812     -1.982178      0.712951
  C     -10.270458     -1.169349     10.753270
  C     -10.244632     -2.196475      9.623646
  C      -8.840603     -2.393564      9.084958
  O      -8.904670     -3.392366      8.037116
  C      -7.707337     -3.681306      7.442947
  O      -6.643788     -3.141241      7.728717
  N      -7.887211     -4.646410      6.498350
  C      -6.810575     -5.116751      5.652796
  C      -6.881620     -4.634907      4.175309
  C      -8.130903     -5.238132      3.499209
  C      -8.401121     -4.593608      2.140575
  C      -8.759271     -3.094880      2.306410
  C      -8.398568     -2.582018      3.708228
  C      -7.020247     -3.081984      4.135025
  C      -2.378378      3.377924      7.341686
  C      -2.670853      1.971306      6.826222
  C      -1.395900      1.210870      6.513394
  O      -1.754996     -0.037683      5.885078
  C      -0.931991     -1.102694      6.138341
  O       0.055549     -1.052004      6.870730
  N      -1.374359     -2.193006      5.468265
  C      -0.767571     -3.487527      5.633703
  C      -1.662462     -4.620188      6.206012
  C      -2.370445     -4.164169      7.499508
  C      -1.413044     -3.869864      8.662431
  C      -0.415124     -5.030803      8.918811
  C      -0.663035     -6.222269      7.988980
  C      -0.648525     -5.779559      6.525423
  H      -1.516220      3.466346      4.130650
  H      -0.593246      3.283253      2.624848
  H      -1.346359      1.860971      3.384183
  H      -2.678468      2.707561      1.365943
  H      -2.903866      4.250566      2.192731
  H      -4.909428      2.876382      2.436142
  H      -4.137225      3.065724      4.044870
  H      -3.940375     -1.193223      3.426173
  H      -4.820853     -1.339927      0.620211
  H      -5.237680     -2.523690      1.865385
  H      -4.192296     -4.445882     -0.178767
  H      -4.703548     -2.849374     -0.678911
  H      -3.233167     -3.864443     -2.392253
  H      -1.913975     -3.988433     -1.234651
  H      -1.465940     -1.969256     -2.432777
  H      -3.155612     -1.473073     -2.433833
  H      -2.984615     -0.407904     -0.387598
  H      -1.248716     -0.486062     -0.643913
  H      -1.149657     -2.655604      0.592424
  H      -1.806915     -1.363328      1.597557
  H      -9.901713     -0.189155     10.413300
  H      -9.639386     -1.489387     11.596064
  H     -11.292845     -1.030893     11.132448
  H     -10.903073     -1.873267      8.802452
  H     -10.629944     -3.164622      9.980438
  H      -8.150163     -2.741548      9.869775
  H      -8.432188     -1.459775      8.667203
  H      -8.827050     -5.001465      6.373600
  H      -6.788802     -6.219353      5.676401
  H      -5.877529     -4.747569      6.099331
  H      -8.050290     -6.330751      3.426188
  H      -8.994588     -5.050939      4.156020
  H      -9.204588     -5.130384      1.615088
  H      -7.497672     -4.697445      1.518484
  H      -8.217227     -2.498301      1.557644
  H      -9.829933     -2.934535      2.116830
  H      -9.160513     -2.893850      4.439603
  H      -8.401823     -1.481684      3.718578
  H      -6.743837     -2.658802      5.110011
  H      -6.284112     -2.691244      3.425268
  H      -3.308754      3.911965      7.578799
  H      -1.836466      3.970422      6.590229
  H      -1.760944      3.355081      8.252680
  H      -3.250369      1.404463      7.570008
  H      -3.286174      2.022682      5.914540
  H      -0.805087      1.004914      7.417684
  H      -0.762929      1.775121      5.810791
  H      -2.254145     -2.160444      4.927902
  H       0.077818     -3.347722      6.317569
  H      -0.356021     -3.852982      4.674075
  H      -2.977843     -3.274714      7.277913
  H      -3.080442     -4.955133      7.789417
  H      -0.860827     -2.938655      8.456153
  H      -2.013980     -3.675319      9.566575
  H      -0.466572     -5.360488      9.966566
  H       0.614323     -4.676642      8.757673
  H      -1.629860     -6.691904      8.237335
  H       0.104630     -6.995858      8.148389
  H      -0.823144     -6.635586      5.861202
  H       0.368684     -5.430060      6.286870
  N      -4.030027     -2.633898      4.608527
  H      -4.354908     -2.367779      5.549830
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.288074902526
  N      -2.989603     -3.914545      1.966702
  C      -2.133644     -4.959944      1.392160
  C      -1.963308     -6.143952      2.325713
  N      -3.215944     -6.419980      3.040050
  C      -4.376840     -6.786893      2.223690
  C      -5.650419     -6.465916      2.993891
  N      -5.621120     -5.091678      3.511465
  Mo     -3.812645     -4.237716      3.757054
  N      -2.681630     -5.078275      5.216468
  C      -3.230101     -6.414254      5.471444
  C      -3.014772     -7.279893      4.224337
  H      -4.309231     -6.373777      5.694720
  H      -2.766206     -6.892724      6.347461
  H      -3.705573     -8.136216      4.198848
  H      -1.990089     -7.679710      4.205731
  H      -6.486154     -6.616058      2.292128
  H      -5.791517     -7.207595      3.807298
  H      -4.354460     -6.182232      1.307239
  H      -4.359593     -7.854898      1.933542
  H      -1.126191     -4.576256      1.149607
  H      -2.553332     -5.312288      0.434825
  H      -1.226459     -5.903030      3.103569
  H      -1.598318     -7.025152      1.761491
  C      -1.510111      2.949210      3.198510
  C      -2.778821      3.174603      2.376688
  C      -4.042093      2.630720      3.033312
  O      -3.976134      1.200521      3.259567
  C      -4.252220      0.430025      2.159677
  O      -4.599861      0.892836      1.073439
  N      -4.075789     -0.884615      2.445371
  C      -4.413330     -1.894863      1.474789
  C      -3.274688     -2.824477      0.980540
  C      -3.805512     -3.434454     -0.368027
  C      -2.777027     -3.406706     -1.499398
  C      -2.340310     -1.967732     -1.815619
  C      -2.126625     -1.124927     -0.533613
  C      -1.998252     -1.996538      0.717567
  C     -10.229238     -1.140357     10.770385
  C     -10.213453     -2.170180      9.640507
  C      -8.818638     -2.353876      9.076339
  O      -8.891281     -3.358504      8.032832
  C      -7.698179     -3.653301      7.435561
  O      -6.632402     -3.118392      7.716733
  N      -7.882736     -4.626407      6.499445
  C      -6.809565     -5.102918      5.652897
  C      -6.883401     -4.627024      4.174095
  C      -8.138492     -5.227963      3.506184
  C      -8.402272     -4.594688      2.140483
  C      -8.749513     -3.091671      2.290864
  C      -8.393463     -2.572465      3.691538
  C      -7.017359     -3.073781      4.127029
  C      -2.420894      3.348665      7.397190
  C      -2.717180      1.950526      6.856911
  C      -1.440252      1.191660      6.552062
  O      -1.789922     -0.050814      5.903937
  C      -0.951792     -1.107685      6.135394
  O       0.036569     -1.055854      6.866890
  N      -1.378878     -2.191788      5.445635
  C      -0.769722     -3.486917      5.607037
  C      -1.659414     -4.620055      6.188066
  C      -2.361538     -4.157520      7.482033
  C      -1.400552     -3.855736      8.638349
  C      -0.398105     -5.010131      8.898144
  C      -0.647037     -6.207835      7.976228
  C      -0.639477     -5.773921      6.509186
  H      -1.563343      3.478130      4.164221
  H      -0.620165      3.319754      2.666960
  H      -1.360466      1.880685      3.405668
  H      -2.683164      2.714852      1.380285
  H      -2.935207      4.253005      2.207248
  H      -4.928523      2.857356      2.423053
  H      -4.179583      3.052113      4.041374
  H      -3.952724     -1.207122      3.420279
  H      -4.807742     -1.351309      0.608868
  H      -5.232856     -2.538283      1.847881
  H      -4.183961     -4.451978     -0.192566
  H      -4.680507     -2.851659     -0.695054
  H      -3.205229     -3.876269     -2.398710
  H      -1.894795     -4.010189     -1.232165
  H      -1.418149     -1.994011     -2.417033
  H      -3.104603     -1.486981     -2.446012
  H      -2.965807     -0.426991     -0.394719
  H      -1.227430     -0.500103     -0.633397
  H      -1.136611     -2.670963      0.606323
  H      -1.802401     -1.376481      1.602926
  H      -9.872932     -0.160696     10.422099
  H      -9.584438     -1.453250     11.604896
  H     -11.244215     -1.005066     11.166026
  H     -10.890484     -1.855815      8.830261
  H     -10.580628     -3.141856     10.006329
  H      -8.109205     -2.690191      9.851049
  H      -8.430754     -1.416454      8.646711
  H      -8.825637     -4.987186      6.383420
  H      -6.791423     -6.205974      5.679200
  H      -5.874810     -4.737076      6.099119
  H      -8.066620     -6.322241      3.445205
  H      -9.000913     -5.026839      4.161422
  H      -9.209720     -5.130120      1.620312
  H      -7.498798     -4.711280      1.519773
  H      -8.196779     -2.505101      1.540867
  H      -9.818714     -2.923655      2.092690
  H      -9.159886     -2.877820      4.421818
  H      -8.393102     -1.472047      3.695306
  H      -6.744379     -2.647715      5.101405
  H      -6.277015     -2.687636      3.418641
  H      -3.349284      3.890945      7.627033
  H      -1.859304      3.944364      6.660790
  H      -1.820323      3.305172      8.317859
  H      -3.310956      1.376346      7.585784
  H      -3.318914      2.019878      5.937966
  H      -0.861951      0.976198      7.462410
  H      -0.797273      1.764522      5.864323
  H      -2.266518     -2.166312      4.918201
  H       0.078820     -3.345697      6.287176
  H      -0.360485     -3.848563      4.645211
  H      -2.971114     -3.269967      7.258265
  H      -3.068679     -4.947202      7.779621
  H      -0.852879     -2.927735      8.423590
  H      -1.997784     -3.656979      9.540349
  H      -0.444620     -5.333185      9.949202
  H       0.631490     -4.652701      8.729885
  H      -1.612193     -6.679534      8.229994
  H       0.124226     -6.977697      8.136880
  H      -0.814488     -6.635192      5.850346
  H       0.376048     -5.421974      6.263844
  N      -4.037963     -2.643030      4.602828
  H      -4.359524     -2.390201      5.549594
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.288316666240
  N      -2.987559     -3.937685      1.959619
  C      -2.141508     -4.991225      1.386339
  C      -1.983183     -6.174541      2.323268
  N      -3.238094     -6.433068      3.041215
  C      -4.402526     -6.798601      2.227571
  C      -5.670785     -6.467221      3.000727
  N      -5.632719     -5.088975      3.506615
  Mo     -3.818426     -4.246831      3.747504
  N      -2.685056     -5.083038      5.205174
  C      -3.234462     -6.415622      5.475224
  C      -3.039981     -7.289463      4.229452
  H      -4.309944     -6.369923      5.716319
  H      -2.758158     -6.889472      6.346907
  H      -3.741469     -8.137140      4.211970
  H      -2.020963     -7.702115      4.205045
  H      -6.511604     -6.620380      2.305067
  H      -5.810131     -7.201395      3.820845
  H      -4.379118     -6.197336      1.308684
  H      -4.390971     -7.867490      1.941427
  H      -1.130549     -4.616155      1.143254
  H      -2.566730     -5.341140      0.429842
  H      -1.241229     -5.940192      3.098348
  H      -1.630032     -7.062592      1.762936
  C      -1.560778      2.959598      3.253497
  C      -2.814986      3.174404      2.407558
  C      -4.083993      2.615439      3.037497
  O      -4.007257      1.185218      3.256789
  C      -4.256336      0.415624      2.149029
  O      -4.587058      0.879136      1.058043
  N      -4.078608     -0.898470      2.434943
  C      -4.399761     -1.911209      1.461302
  C      -3.253799     -2.838099      0.977675
  C      -3.764352     -3.431426     -0.386490
  C      -2.713016     -3.409922     -1.497556
  C      -2.250549     -1.974107     -1.795996
  C      -2.072131     -1.135088     -0.506774
  C      -1.970503     -2.010011      0.745223
  C     -10.184763     -1.116409     10.803662
  C     -10.179675     -2.145087      9.671493
  C      -8.795038     -2.307845      9.077022
  O      -8.874142     -3.314633      8.036212
  C      -7.685359     -3.612355      7.431237
  O      -6.617809     -3.072682      7.700027
  N      -7.876795     -4.590547      6.501394
  C      -6.809621     -5.077109      5.653118
  C      -6.890233     -4.613965      4.171222
  C      -8.150664     -5.218585      3.515044
  C      -8.417737     -4.596076      2.144571
  C      -8.759720     -3.090420      2.281853
  C      -8.397335     -2.559987      3.675778
  C      -7.019453     -3.060179      4.109719
  C      -2.480391      3.320784      7.416954
  C      -2.770666      1.930091      6.850681
  C      -1.487327      1.171283      6.571135
  O      -1.823903     -0.064539      5.906127
  C      -0.966822     -1.112091      6.112645
  O       0.031027     -1.055621      6.829949
  N      -1.385894     -2.191823      5.410829
  C      -0.773592     -3.487811      5.563977
  C      -1.654546     -4.619056      6.163660
  C      -2.342166     -4.148803      7.461357
  C      -1.371749     -3.846558      8.609448
  C      -0.369900     -5.001056      8.867055
  C      -0.628808     -6.200665      7.951123
  C      -0.630523     -5.770836      6.481800
  H      -1.637059      3.483911      4.220020
  H      -0.665360      3.340546      2.739027
  H      -1.402819      1.892096      3.460275
  H      -2.694714      2.719760      1.411533
  H      -2.979963      4.251693      2.239316
  H      -4.960679      2.834586      2.411688
  H      -4.244580      3.031975      4.043287
  H      -3.968138     -1.222030      3.413127
  H      -4.788296     -1.368104      0.592042
  H      -5.219377     -2.558642      1.825834
  H      -4.160774     -4.444791     -0.225543
  H      -4.624607     -2.834366     -0.726194
  H      -3.128443     -3.868967     -2.408598
  H      -1.843850     -4.026012     -1.215834
  H      -1.308158     -2.009855     -2.364668
  H      -2.987286     -1.483323     -2.451875
  H      -2.917756     -0.440936     -0.387591
  H      -1.173562     -0.505270     -0.583582
  H      -1.107443     -2.685168      0.651487
  H      -1.793530     -1.393221      1.637359
  H      -9.860793     -0.127688     10.445991
  H      -9.507174     -1.415652     11.617994
  H     -11.190800     -1.003511     11.229812
  H     -10.879720     -1.840153      8.877774
  H     -10.523514     -3.121815     10.044652
  H      -8.065066     -2.633136      9.835374
  H      -8.431225     -1.365701      8.639517
  H      -8.820948     -4.948417      6.393732
  H      -6.795175     -6.179684      5.688249
  H      -5.872333     -4.711748      6.094192
  H      -8.082057     -6.313549      3.463699
  H      -9.009238     -5.010638      4.172929
  H      -9.229478     -5.133893      1.633086
  H      -7.517389     -4.721089      1.521086
  H      -8.207338     -2.512794      1.524579
  H      -9.829187     -2.920879      2.085297
  H      -9.161169     -2.857210      4.411971
  H      -8.394276     -1.459229      3.669180
  H      -6.740337     -2.624808      5.078323
  H      -6.281700     -2.683145      3.393760
  H      -3.410474      3.867273      7.630333
  H      -1.897441      3.921381      6.702924
  H      -1.902137      3.258905      8.352042
  H      -3.383319      1.350036      7.557994
  H      -3.350722      2.013268      5.917638
  H      -0.932661      0.946903      7.492866
  H      -0.826940      1.749590      5.905699
  H      -2.287910     -2.174738      4.904241
  H       0.088757     -3.346373      6.226982
  H      -0.384516     -3.848082      4.595034
  H      -2.949716     -3.259837      7.237960
  H      -3.050525     -4.933713      7.768077
  H      -0.824486     -2.921597      8.386523
  H      -1.960959     -3.643151      9.513405
  H      -0.408968     -5.319887      9.920065
  H       0.659964     -4.645865      8.689444
  H      -1.593637     -6.669338      8.211673
  H       0.142020     -6.971697      8.109283
  H      -0.809804     -6.634431      5.826284
  H       0.383458     -5.418601      6.228166
  N      -4.045675     -2.651219      4.592827
  H      -4.370556     -2.406190      5.538367
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.288649589349
  N      -2.991199     -3.963361      1.950600
  C      -2.155496     -5.027558      1.382508
  C      -2.010564     -6.206321      2.327455
  N      -3.268705     -6.443270      3.048202
  C      -4.434631     -6.812575      2.237479
  C      -5.697761     -6.468662      3.010419
  N      -5.650058     -5.085334      3.500859
  Mo     -3.831216     -4.252297      3.734700
  N      -2.694728     -5.079448      5.192054
  C      -3.246031     -6.406401      5.484532
  C      -3.075080     -7.292551      4.243511
  H      -4.316252     -6.352520      5.746673
  H      -2.755479     -6.873661      6.351577
  H      -3.789466     -8.129399      4.237286
  H      -2.063380     -7.721497      4.214331
  H      -6.541993     -6.624562      2.320631
  H      -5.837993     -7.192548      3.838952
  H      -4.410242     -6.218553      1.314094
  H      -4.426802     -7.883411      1.959657
  H      -1.141346     -4.661357      1.138988
  H      -2.586047     -5.378557      0.429207
  H      -1.263980     -5.976402      3.099517
  H      -1.669307     -7.104361      1.775799
  C      -1.620088      2.968125      3.322584
  C      -2.848528      3.170131      2.437561
  C      -4.130437      2.595579      3.023736
  O      -4.048910      1.166022      3.237171
  C      -4.267738      0.399146      2.121009
  O      -4.572899      0.865067      1.023816
  N      -4.090981     -0.914131      2.408175
  C      -4.389036     -1.929456      1.431320
  C      -3.231047     -2.855061      0.968995
  C      -3.708128     -3.432935     -0.413931
  C      -2.620796     -3.426951     -1.490894
  C      -2.122458     -1.997985     -1.771293
  C      -1.998227     -1.155709     -0.479235
  C      -1.938032     -2.028541      0.778073
  C     -10.086930     -1.051592     10.835766
  C     -10.113076     -2.083817      9.705042
  C      -8.746607     -2.237992      9.071413
  O      -8.845239     -3.252899      8.041399
  C      -7.668615     -3.548895      7.413920
  O      -6.600233     -2.994895      7.650248
  N      -7.870967     -4.545083      6.505678
  C      -6.812127     -5.043983      5.653626
  C      -6.903329     -4.599196      4.167198
  C      -8.168762     -5.211314      3.525885
  C      -8.438222     -4.606246      2.147413
  C      -8.779115     -3.098766      2.265472
  C      -8.412789     -2.552269      3.651452
  C      -7.031737     -3.046315      4.086239
  C      -2.598190      3.268790      7.493575
  C      -2.873295      1.895864      6.877191
  C      -1.580161      1.140750      6.630670
  O      -1.895212     -0.082983      5.933430
  C      -1.006599     -1.113265      6.099100
  O      -0.002737     -1.050957      6.805527
  N      -1.405588     -2.183342      5.370551
  C      -0.783517     -3.477993      5.510674
  C      -1.648713     -4.613349      6.130140
  C      -2.309836     -4.149357      7.443822
  C      -1.320063     -3.848236      8.574815
  C      -0.304012     -4.998740      8.799955
  C      -0.583347     -6.198423      7.891726
  C      -0.618077     -5.766961      6.423701
  H      -1.735878      3.478051      4.292095
  H      -0.716748      3.368550      2.838712
  H      -1.447228      1.901620      3.524029
  H      -2.688114      2.722644      1.444194
  H      -3.023546      4.246440      2.269618
  H      -4.988118      2.809577      2.371174
  H      -4.326590      3.006887      4.024450
  H      -3.991262     -1.239402      3.387783
  H      -4.765472     -1.388309      0.554897
  H      -5.208751     -2.582689      1.783848
  H      -4.129207     -4.439353     -0.269859
  H      -4.546514     -2.818932     -0.776993
  H      -3.011809     -3.878036     -2.416907
  H      -1.772658     -4.057363     -1.179439
  H      -1.152380     -2.050931     -2.289711
  H      -2.816758     -1.498873     -2.466627
  H      -2.852263     -0.465948     -0.394730
  H      -1.101266     -0.519021     -0.525236
  H      -1.073663     -2.706156      0.714269
  H      -1.789043     -1.411904      1.676270
  H      -9.781686     -0.062921     10.463139
  H      -9.381608     -1.344418     11.628562
  H     -11.076610     -0.941534     11.296035
  H     -10.840325     -1.786068      8.931317
  H     -10.437045     -3.062935     10.094140
  H      -7.993778     -2.552054      9.811104
  H      -8.403585     -1.296244      8.616437
  H      -8.814299     -4.910755      6.421400
  H      -6.800261     -6.146038      5.701924
  H      -5.872402     -4.675340      6.088122
  H      -8.103231     -6.306981      3.489586
  H      -9.023337     -4.993617      4.186332
  H      -9.251332     -5.150726      1.644761
  H      -7.538807     -4.739593      1.524116
  H      -8.227691     -2.532005      1.498438
  H      -9.849794     -2.931262      2.068372
  H      -9.173824     -2.841143      4.394498
  H      -8.409516     -1.451522      3.631848
  H      -6.748806     -2.598296      5.047548
  H      -6.296852     -2.678419      3.362446
  H      -3.532414      3.813081      7.688298
  H      -1.986293      3.886050      6.819790
  H      -2.053485      3.174118      8.446842
  H      -3.515510      1.300287      7.543595
  H      -3.416555      2.006133      5.925357
  H      -1.060978      0.899921      7.568609
  H      -0.895354      1.733209      6.002496
  H      -2.321556     -2.178481      4.890223
  H       0.092887     -3.331460      6.153253
  H      -0.417683     -3.833302      4.532595
  H      -2.924638     -3.261359      7.235820
  H      -3.011059     -4.937600      7.762229
  H      -0.786357     -2.914073      8.349226
  H      -1.893113     -3.658167      9.493800
  H      -0.306677     -5.318175      9.852579
  H       0.715292     -4.638549      8.589911
  H      -1.541338     -6.666125      8.172214
  H       0.189648     -6.970486      8.032077
  H      -0.813992     -6.629698      5.771960
  H       0.388610     -5.416592      6.145271
  N      -4.066032     -2.652180      4.571796
  H      -4.402676     -2.410076      5.515673
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.289000987727
  N      -2.998649     -3.985536      1.938501
  C      -2.173552     -5.060072      1.373366
  C      -2.039529     -6.235026      2.325598
  N      -3.299177     -6.452359      3.051265
  C      -4.467829     -6.826275      2.244730
  C      -5.726914     -6.470074      3.018969
  N      -5.669629     -5.081445      3.494818
  Mo     -3.844163     -4.256199      3.720738
  N      -2.701469     -5.075173      5.176300
  C      -3.252524     -6.397566      5.489251
  C      -3.106601     -7.295093      4.253120
  H      -4.317066     -6.336952      5.771726
  H      -2.746955     -6.859716      6.350387
  H      -3.834033     -8.121053      4.260276
  H      -2.101554     -7.740585      4.217960
  H      -6.576429     -6.627673      2.335068
  H      -5.867469     -7.183370      3.856785
  H      -4.443795     -6.240372      1.315597
  H      -4.463078     -7.899337      1.976358
  H      -1.156431     -4.703093      1.127252
  H      -2.610708     -5.412668      0.423746
  H      -1.287468     -6.010137      3.093823
  H      -1.710668     -7.141824      1.780928
  C      -1.675476      2.961749      3.399107
  C      -2.869221      3.155463      2.467049
  C      -4.169348      2.575449      3.003892
  O      -4.091558      1.146679      3.216018
  C      -4.281604      0.382799      2.092636
  O      -4.560224      0.850839      0.989220
  N      -4.110355     -0.929232      2.382645
  C      -4.384192     -1.946256      1.401923
  C      -3.211185     -2.865889      0.960197
  C      -3.644768     -3.427408     -0.443104
  C      -2.513645     -3.436203     -1.474166
  C      -1.983850     -2.013325     -1.733462
  C      -1.924980     -1.166888     -0.440546
  C      -1.911086     -2.039177      0.819224
  C     -10.014402     -0.986199     10.856378
  C     -10.059980     -2.022414      9.729365
  C      -8.705331     -2.169544      9.067732
  O      -8.814518     -3.196996      8.052035
  C      -7.648366     -3.492815      7.403740
  O      -6.579747     -2.926602      7.608797
  N      -7.860194     -4.503287      6.515373
  C      -6.811079     -5.012396      5.656123
  C      -6.917315     -4.585692      4.165917
  C      -8.188286     -5.207674      3.546306
  C      -8.477633     -4.618046      2.166325
  C      -8.823306     -3.110926      2.274084
  C      -8.434657     -2.546259      3.645224
  C      -7.046591     -3.034269      4.063361
  C      -2.712732      3.210343      7.555303
  C      -2.965695      1.857122      6.888620
  C      -1.665395      1.100156      6.684704
  O      -1.957740     -0.108607      5.953923
  C      -1.038973     -1.118891      6.080503
  O      -0.030602     -1.048964      6.778217
  N      -1.418974     -2.177823      5.324872
  C      -0.788069     -3.470364      5.450864
  C      -1.637379     -4.605898      6.091383
  C      -2.272612     -4.140201      7.416592
  C      -1.263530     -3.841949      8.531230
  C      -0.241434     -4.991566      8.735117
  C      -0.535886     -6.191514      7.830596
  C      -0.599688     -5.758260      6.364328
  H      -1.836698      3.460095      4.366835
  H      -0.760052      3.375243      2.952569
  H      -1.495119      1.896168      3.601812
  H      -2.664735      2.710149      1.481624
  H      -3.046620      4.231192      2.293152
  H      -5.002517      2.789726      2.320960
  H      -4.401850      2.984498      3.997162
  H      -4.021331     -1.256185      3.364029
  H      -4.752004     -1.410262      0.518912
  H      -5.199650     -2.608916      1.745147
  H      -4.090550     -4.426660     -0.321619
  H      -4.456874     -2.796607     -0.835667
  H      -2.868834     -3.883798     -2.416333
  H      -1.689940     -4.076238     -1.122727
  H      -0.986417     -2.080060     -2.194596
  H      -2.631354     -1.510399     -2.469779
  H      -2.788914     -0.485465     -0.395445
  H      -1.033691     -0.519838     -0.449859
  H      -1.045280     -2.718331      0.787145
  H      -1.794754     -1.423822      1.724056
  H      -9.735440      0.006794     10.472433
  H      -9.279340     -1.267792     11.626472
  H     -10.992070     -0.889332     11.346951
  H     -10.807173     -1.732170      8.972360
  H     -10.368194     -3.001825     10.129643
  H      -7.934742     -2.468387      9.794076
  H      -8.379956     -1.230428      8.595836
  H      -8.801187     -4.877633      6.456663
  H      -6.799888     -6.113559      5.718438
  H      -5.867550     -4.638677      6.077296
  H      -8.121214     -6.303384      3.520564
  H      -9.033362     -4.986082      4.216871
  H      -9.293510     -5.171780      1.679662
  H      -7.585737     -4.753911      1.534023
  H      -8.289351     -2.551945      1.490496
  H      -9.896955     -2.950959      2.094431
  H      -9.182279     -2.825633      4.404085
  H      -8.432132     -1.445916      3.611626
  H      -6.748418     -2.571088      5.012578
  H      -6.323494     -2.678076      3.321956
  H      -3.652085      3.753981      7.723150
  H      -2.067211      3.842907      6.928786
  H      -2.212111      3.083332      8.528970
  H      -3.643242      1.248714      7.506406
  H      -3.461449      1.995271      5.916088
  H      -1.191030      0.840575      7.641301
  H      -0.949814      1.702813      6.101271
  H      -2.349082     -2.182197      4.869995
  H       0.105023     -3.319983      6.069337
  H      -0.450403     -3.823012      4.462311
  H      -2.889842     -3.251476      7.218298
  H      -2.970775     -4.925788      7.747245
  H      -0.735502     -2.905350      8.299891
  H      -1.820955     -3.656554      9.461088
  H      -0.221929     -5.311832      9.787931
  H       0.773551     -4.628793      8.505336
  H      -1.487760     -6.661394      8.128111
  H       0.240885     -6.962455      7.954158
  H      -0.807633     -6.619648      5.714179
  H       0.400837     -5.406776      6.065996
  N      -4.080741     -2.649794      4.549285
  H      -4.425748     -2.410025      5.490143
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.289348533667
  N      -3.012545     -3.994895      1.928532
  C      -2.192539     -5.077377      1.369369
  C      -2.064592     -6.248214      2.328301
  N      -3.325622     -6.455152      3.055003
  C      -4.492737     -6.832480      2.248614
  C      -5.752052     -6.468959      3.019929
  N      -5.690354     -5.077613      3.490670
  Mo     -3.859655     -4.253986      3.710335
  N      -2.710381     -5.065165      5.164253
  C      -3.260034     -6.384115      5.492335
  C      -3.134660     -7.291881      4.261463
  H      -4.320431     -6.318782      5.788031
  H      -2.742938     -6.842948      6.348713
  H      -3.874190     -8.106622      4.281007
  H      -2.136417     -7.753339      4.222085
  H      -6.602471     -6.624363      2.336531
  H      -5.896476     -7.177201      3.862126
  H      -4.465551     -6.251658      1.316239
  H      -4.488279     -7.907153      1.986486
  H      -1.173935     -4.726799      1.122575
  H      -2.630125     -5.436098      0.423523
  H      -1.311159     -6.023351      3.094893
  H      -1.740648     -7.160613      1.789637
  C      -1.704026      2.925417      3.466443
  C      -2.856633      3.131657      2.486917
  C      -4.183369      2.567991      2.974120
  O      -4.128106      1.139317      3.191254
  C      -4.298331      0.376055      2.064396
  O      -4.553306      0.844233      0.954799
  N      -4.138126     -0.934873      2.360720
  C      -4.389148     -1.954323      1.376969
  C      -3.198867     -2.864479      0.954875
  C      -3.586864     -3.409913     -0.466153
  C      -2.410218     -3.441568     -1.442901
  C      -1.852555     -2.026489     -1.685301
  C      -1.862662     -1.170357     -0.398168
  C      -1.896281     -2.037749      0.863706
  C      -9.946978     -0.911004     10.861884
  C     -10.011356     -1.958384      9.747012
  C      -8.665202     -2.113124      9.067803
  O      -8.785743     -3.155933      8.070434
  C      -7.630599     -3.451794      7.400357
  O      -6.562414     -2.875042      7.575097
  N      -7.850591     -4.474778      6.530749
  C      -6.810021     -4.989531      5.661767
  C      -6.933589     -4.579620      4.167913
  C      -8.208308     -5.214473      3.570847
  C      -8.522617     -4.642584      2.189377
  C      -8.878217     -3.137391      2.287942
  C      -8.466876     -2.554232      3.645341
  C      -7.070020     -3.031269      4.045531
  C      -2.839424      3.158014      7.601635
  C      -3.058785      1.823152      6.890877
  C      -1.752330      1.066445      6.731769
  O      -2.021304     -0.129343      5.972569
  C      -1.075078     -1.118444      6.066362
  O      -0.062481     -1.037311      6.756323
  N      -1.436767     -2.167810      5.287334
  C      -0.794240     -3.456031      5.397761
  C      -1.624654     -4.595845      6.055206
  C      -2.231385     -4.136996      7.397337
  C      -1.198676     -3.848255      8.493536
  C      -0.172167     -4.999886      8.666543
  C      -0.485750     -6.193949      7.759242
  C      -0.581854     -5.749147      6.298504
  H      -1.907287      3.413662      4.430273
  H      -0.769736      3.339140      3.063266
  H      -1.535747      1.857616      3.670192
  H      -2.616552      2.683441      1.512168
  H      -3.015842      4.209522      2.305756
  H      -4.987359      2.792868      2.260262
  H      -4.445978      2.981213      3.958276
  H      -4.055068     -1.260963      3.343111
  H      -4.751047     -1.426496      0.487390
  H      -5.198129     -2.627538      1.714657
  H      -4.063049     -4.398099     -0.369755
  H      -4.364147     -2.757317     -0.892485
  H      -2.723897     -3.893317     -2.397061
  H      -1.614817     -4.087027     -1.043019
  H      -0.830536     -2.106943     -2.086237
  H      -2.451574     -1.525789     -2.462040
  H      -2.735775     -0.499303     -0.394916
  H      -0.980432     -0.512211     -0.372154
  H      -1.029220     -2.716711      0.864869
  H      -1.814875     -1.421375      1.771130
  H      -9.677043      0.079104     10.464282
  H      -9.197194     -1.185632     11.619870
  H     -10.916673     -0.811658     11.368990
  H     -10.769489     -1.674500      8.999049
  H     -10.315731     -2.932874     10.161936
  H      -7.884268     -2.397744      9.788345
  H      -8.346711     -1.181291      8.576785
  H      -8.786089     -4.863555      6.501907
  H      -6.794493     -6.089715      5.738470
  H      -5.863204     -4.605540      6.065787
  H      -8.136131     -6.310109      3.556579
  H      -9.044615     -4.989144      4.251737
  H      -9.340501     -5.207757      1.720112
  H      -7.638955     -4.778091      1.545529
  H      -8.364405     -2.583712      1.486930
  H      -9.956564     -2.987138      2.127395
  H      -9.199911     -2.828114      4.420544
  H      -8.470509     -1.454653      3.599910
  H      -6.759103     -2.554049      4.983021
  H      -6.359662     -2.683883      3.286994
  H      -3.786517      3.698358      7.735704
  H      -2.162752      3.806166      7.026289
  H      -2.389709      3.005908      8.595576
  H      -3.767629      1.201131      7.457435
  H      -3.504714      1.984163      5.898639
  H      -1.321521      0.792385      7.705940
  H      -1.008699      1.676724      6.192270
  H      -2.377466     -2.178979      4.852388
  H       0.115278     -3.299879      5.990626
  H      -0.485484     -3.805409      4.397958
  H      -2.851887     -3.246696      7.217096
  H      -2.923986     -4.924068      7.736950
  H      -0.674800     -2.908587      8.261017
  H      -1.737049     -3.672052      9.438014
  H      -0.128804     -5.327629      9.716343
  H       0.837317     -4.635327      8.417954
  H      -1.430515     -6.666733      8.075385
  H       0.293306     -6.965820      7.859517
  H      -0.803892     -6.604414      5.644767
  H       0.412415     -5.394915      5.982032
  N      -4.097063     -2.641126      4.530964
  H      -4.453291     -2.400428      5.467224
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.289588496636
  N      -3.021726     -3.992355      1.925989
  C      -2.201703     -5.074916      1.368097
  C      -2.068573     -6.244625      2.328909
  N      -3.327994     -6.457737      3.056862
  C      -4.493793     -6.836976      2.250524
  C      -5.756152     -6.471933      3.017741
  N      -5.694498     -5.081725      3.491640
  Mo     -3.862265     -4.254042      3.710410
  N      -2.707344     -5.060558      5.160831
  C      -3.251270     -6.379600      5.492593
  C      -3.133116     -7.291394      4.263807
  H      -4.310771     -6.316421      5.790840
  H      -2.728769     -6.837026      6.346931
  H      -3.876706     -8.102170      4.291300
  H      -2.136923     -7.758257      4.221172
  H      -6.605182     -6.624141      2.331708
  H      -5.904982     -7.180533      3.859257
  H      -4.462675     -6.259086      1.316103
  H      -4.489895     -7.912765      1.992259
  H      -1.183124     -4.725259      1.118355
  H      -2.638979     -5.439587      0.423774
  H      -1.315806     -6.015009      3.094550
  H      -1.740603     -7.155459      1.789733
  C      -1.675546      2.865257      3.474768
  C      -2.808388      3.096136      2.477596
  C      -4.155660      2.567670      2.950363
  O      -4.135288      1.138695      3.177001
  C      -4.313367      0.372422      2.053351
  O      -4.563836      0.838799      0.941307
  N      -4.165018     -0.938741      2.356125
  C      -4.405301     -1.960941      1.372416
  C      -3.201424     -2.858336      0.955884
  C      -3.565744     -3.399995     -0.471015
  C      -2.377000     -3.418514     -1.432818
  C      -1.833225     -1.997217     -1.662385
  C      -1.866075     -1.148713     -0.368767
  C      -1.903161     -2.028135      0.884125
  C      -9.940099     -0.835147     10.808508
  C     -10.002680     -1.906328      9.717526
  C      -8.652793     -2.082560      9.048813
  O      -8.773083     -3.147186      8.074695
  C      -7.621726     -3.444077      7.396926
  O      -6.556016     -2.858302      7.554982
  N      -7.840808     -4.480418      6.542897
  C      -6.802782     -4.993212      5.667744
  C      -6.935124     -4.586624      4.172773
  C      -8.212200     -5.227461      3.586825
  C      -8.559094     -4.648764      2.216738
  C      -8.926853     -3.148454      2.334100
  C      -8.478942     -2.562390      3.679075
  C      -7.074511     -3.038894      4.046337
  C      -2.929552      3.123252      7.633224
  C      -3.118403      1.795854      6.902962
  C      -1.806757      1.044646      6.770151
  O      -2.055473     -0.142156      5.990323
  C      -1.096203     -1.118895      6.072985
  O      -0.086473     -1.030586      6.767373
  N      -1.440509     -2.162235      5.277456
  C      -0.789481     -3.445308      5.380756
  C      -1.609017     -4.591466      6.039150
  C      -2.202653     -4.140980      7.391941
  C      -1.157456     -3.859764      8.479086
  C      -0.125102     -5.008752      8.630863
  C      -0.446825     -6.197757      7.719037
  C      -0.562721     -5.743686      6.263117
  H      -1.888573      3.357065      4.434672
  H      -0.725892      3.261335      3.091610
  H      -1.534957      1.794142      3.681598
  H      -2.566990      2.636291      1.509016
  H      -2.935835      4.176687      2.288794
  H      -4.945241      2.809254      2.225815
  H      -4.418211      2.991307      3.930802
  H      -4.075752     -1.262175      3.337464
  H      -4.771290     -1.441271      0.480235
  H      -5.206910     -2.642101      1.713299
  H      -4.037995     -4.390609     -0.387207
  H      -4.339019     -2.749177     -0.906173
  H      -2.672382     -3.872811     -2.391626
  H      -1.581603     -4.056565     -1.022536
  H      -0.806592     -2.065552     -2.052489
  H      -2.429544     -1.500083     -2.442637
  H      -2.747011     -0.489429     -0.366524
  H      -0.993103     -0.480531     -0.328301
  H      -1.034522     -2.706448      0.881689
  H      -1.827192     -1.420211      1.798290
  H      -9.658854      0.144128     10.393533
  H      -9.199910     -1.099936     11.578991
  H     -10.914648     -0.718438     11.303139
  H     -10.754006     -1.634124      8.958971
  H     -10.317048     -2.869452     10.150035
  H      -7.875647     -2.350529      9.781090
  H      -8.328075     -1.162990      8.538023
  H      -8.769709     -4.885930      6.534162
  H      -6.781608     -6.092708      5.749057
  H      -5.854181     -4.601772      6.060155
  H      -8.130004     -6.321673      3.561389
  H      -9.038867     -5.015577      4.282265
  H      -9.380240     -5.218870      1.758152
  H      -7.688083     -4.770302      1.554541
  H      -8.446959     -2.587081      1.519788
  H     -10.008942     -3.009295      2.210128
  H      -9.191837     -2.835078      4.471683
  H      -8.484884     -1.462826      3.632907
  H      -6.743081     -2.557373      4.975223
  H      -6.381199     -2.696879      3.270043
  H      -3.884907      3.654967      7.745063
  H      -2.240310      3.784661      7.086567
  H      -2.511444      2.966157      8.638959
  H      -3.841666      1.162272      7.439702
  H      -3.534482      1.965198      5.899290
  H      -1.401887      0.760741      7.753341
  H      -1.047499      1.661163      6.259831
  H      -2.380658     -2.172084      4.840503
  H       0.123495     -3.283850      5.967728
  H      -0.483850     -3.789358      4.376831
  H      -2.825811     -3.250272      7.223721
  H      -2.890295     -4.931344      7.732762
  H      -0.637334     -2.917116      8.252832
  H      -1.686852     -3.695806      9.431395
  H      -0.067588     -5.343455      9.677792
  H       0.881012     -4.639770      8.372867
  H      -1.385650     -6.676408      8.047122
  H       0.336154     -6.967637      7.804024
  H      -0.791974     -6.594082      5.606208
  H       0.428396     -5.386281      5.938157
  N      -4.101260     -2.638008      4.528765
  H      -4.457468     -2.402576      5.467099
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.289815308479
  N      -3.037390     -3.992889      1.923278
  C      -2.218462     -5.076787      1.366502
  C      -2.083739     -6.246713      2.326243
  N      -3.341549     -6.463083      3.056106
  C      -4.507287     -6.839944      2.250395
  C      -5.769953     -6.473645      3.017510
  N      -5.706991     -5.085523      3.496644
  Mo     -3.872642     -4.257070      3.709710
  N      -2.707454     -5.058944      5.153198
  C      -3.246152     -6.377325      5.491871
  C      -3.144951     -7.293945      4.263174
  H      -4.302916     -6.313864      5.801125
  H      -2.713604     -6.833793      6.340613
  H      -3.896245     -8.096286      4.300272
  H      -2.154259     -7.771406      4.213574
  H      -6.618237     -6.622498      2.329933
  H      -5.919329     -7.185470      3.856720
  H      -4.474521     -6.262227      1.315942
  H      -4.505071     -7.915969      1.992432
  H      -1.199657     -4.729054      1.116825
  H      -2.652699     -5.441781      0.421088
  H      -1.331082     -6.015924      3.091202
  H      -1.755695     -7.155478      1.783656
  C      -1.652542      2.805773      3.502422
  C      -2.758902      3.061345      2.480398
  C      -4.129850      2.572326      2.930170
  O      -4.148172      1.144674      3.168161
  C      -4.322189      0.373286      2.046737
  O      -4.553912      0.835575      0.928940
  N      -4.191265     -0.937424      2.358037
  C      -4.418844     -1.962396      1.373255
  C      -3.203722     -2.849835      0.963097
  C      -3.543922     -3.374924     -0.475238
  C      -2.336818     -3.400579     -1.414191
  C      -1.774713     -1.982144     -1.621562
  C      -1.841103     -1.137281     -0.327081
  C      -1.905740     -2.019997      0.921693
  C      -9.907939     -0.754027     10.773650
  C      -9.974344     -1.848495      9.707544
  C      -8.628561     -2.039245      9.035016
  O      -8.753999     -3.123798      8.083445
  C      -7.608511     -3.425585      7.398480
  O      -6.544981     -2.831091      7.535970
  N      -7.831701     -4.473674      6.560084
  C      -6.800699     -4.988184      5.679772
  C      -6.944559     -4.592347      4.182578
  C      -8.223694     -5.242568      3.612392
  C      -8.583739     -4.679714      2.237942
  C      -8.961164     -3.181701      2.344410
  C      -8.504216     -2.582534      3.683160
  C      -7.094217     -3.047256      4.044625
  C      -3.036761      3.081981      7.665433
  C      -3.196575      1.764678      6.911415
  C      -1.880628      1.018550      6.805933
  O      -2.109221     -0.160465      6.007390
  C      -1.132322     -1.118921      6.070703
  O      -0.121884     -1.021080      6.764334
  N      -1.457966     -2.153174      5.256284
  C      -0.796249     -3.431446      5.348803
  C      -1.595866     -4.587029      6.015035
  C      -2.169889     -4.145966      7.380579
  C      -1.108913     -3.866188      8.452910
  C      -0.065573     -5.007480      8.578867
  C      -0.393162     -6.193882      7.665649
  C      -0.538781     -5.732688      6.215126
  H      -1.874767      3.310789      4.454501
  H      -0.683378      3.176104      3.141181
  H      -1.547516      1.732690      3.717924
  H      -2.513514      2.586225      1.519022
  H      -2.849609      4.143135      2.280733
  H      -4.898940      2.827557      2.188050
  H      -4.400966      3.009195      3.903199
  H      -4.108474     -1.256500      3.341289
  H      -4.784823     -1.445901      0.479747
  H      -5.217589     -2.650074      1.709484
  H      -4.033717     -4.358272     -0.411366
  H      -4.295820     -2.706384     -0.921464
  H      -2.620863     -3.844107     -2.381371
  H      -1.553760     -4.052073     -0.996729
  H      -0.735300     -2.056434     -1.978205
  H      -2.342167     -1.476751     -2.419318
  H      -2.725836     -0.482053     -0.342766
  H      -0.972049     -0.465888     -0.264701
  H      -1.038017     -2.698133      0.936613
  H      -1.849448     -1.415125      1.836806
  H      -9.623454      0.214601     10.337290
  H      -9.169239     -1.003879     11.550206
  H     -10.881967     -0.623887     11.265271
  H     -10.728122     -1.592756      8.946434
  H     -10.287426     -2.801718     10.161021
  H      -7.846522     -2.289637      9.769273
  H      -8.308534     -1.129721      8.503114
  H      -8.755470     -4.889176      6.570607
  H      -6.774920     -6.086699      5.768206
  H      -5.850404     -4.590675      6.059282
  H      -8.137220     -6.337138      3.598191
  H      -9.047441     -5.023338      4.310990
  H      -9.404717     -5.258681      1.789834
  H      -7.715839     -4.800782      1.569485
  H      -8.492224     -2.623129      1.519626
  H     -10.047471     -3.049899      2.229760
  H      -9.210181     -2.853868      4.484404
  H      -8.517980     -1.483684      3.629419
  H      -6.760093     -2.557370      4.967514
  H      -6.407920     -2.708438      3.260258
  H      -3.998259      3.606885      7.755084
  H      -2.335018      3.756039      7.150078
  H      -2.650192      2.915146      8.681955
  H      -3.932932      1.119281      7.416270
  H      -3.582379      1.947405      5.897269
  H      -1.500804      0.724527      7.796812
  H      -1.107568      1.639532      6.322202
  H      -2.400697     -2.169215      4.827574
  H       0.122689     -3.264940      5.924665
  H      -0.500090     -3.770716      4.339577
  H      -2.799729     -3.257306      7.227653
  H      -2.847464     -4.941958      7.727230
  H      -0.598619     -2.918548      8.228451
  H      -1.625240     -3.715508      9.414818
  H       0.011732     -5.348007      9.622821
  H       0.933433     -4.628975      8.306153
  H      -1.320979     -6.683439      8.010056
  H       0.398408     -6.956867      7.731576
  H      -0.773983     -6.581400      5.558146
  H       0.444588     -5.366700      5.876214
  N      -4.116734     -2.642430      4.528866
  H      -4.472264     -2.417693      5.470660
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.289992633371
  N      -3.046545     -3.992602      1.926264
  C      -2.225587     -5.073875      1.369232
  C      -2.087303     -6.244827      2.325901
  N      -3.342995     -6.468289      3.056540
  C      -4.509069     -6.844412      2.251757
  C      -5.771665     -6.479426      3.018950
  N      -5.709214     -5.093612      3.500131
  Mo     -3.877105     -4.260754      3.714028
  N      -2.706735     -5.059176      5.153733
  C      -3.237326     -6.379762      5.493410
  C      -3.142956     -7.297370      4.262942
  H      -4.292749     -6.320087      5.809109
  H      -2.698488     -6.834818      6.338747
  H      -3.896105     -8.097519      4.304967
  H      -2.154182     -7.777523      4.208421
  H      -6.618933     -6.629222      2.330733
  H      -5.919094     -7.193623      3.856199
  H      -4.477259     -6.266565      1.317469
  H      -4.507506     -7.920379      1.993321
  H      -1.206923     -4.724300      1.121238
  H      -2.656340     -5.435723      0.420517
  H      -1.335513     -6.012629      3.091199
  H      -1.756754     -7.149608      1.778362
  C      -1.618900      2.747903      3.497587
  C      -2.716964      3.030600      2.472713
  C      -4.100305      2.576424      2.921636
  O      -4.148232      1.150867      3.168734
  C      -4.322805      0.374312      2.050162
  O      -4.549157      0.832236      0.929998
  N      -4.207201     -0.936118      2.368353
  C      -4.428676     -1.963536      1.384957
  C      -3.208016     -2.844032      0.974364
  C      -3.538230     -3.356582     -0.471035
  C      -2.327953     -3.372835     -1.407084
  C      -1.764943     -1.952202     -1.595838
  C      -1.842342     -1.118944     -0.295038
  C      -1.911916     -2.011127      0.946495
  C      -9.904017     -0.696537     10.727474
  C      -9.965298     -1.816013      9.686896
  C      -8.618640     -2.020401      9.021500
  O      -8.744001     -3.117349      8.084981
  C      -7.601868     -3.415767      7.394474
  O      -6.541718     -2.812314      7.519757
  N      -7.823866     -4.474945      6.567397
  C      -6.796463     -4.989335      5.685090
  C      -6.946267     -4.600344      4.186663
  C      -8.227855     -5.254676      3.625046
  C      -8.602079     -4.689750      2.254735
  C      -8.991365     -3.195722      2.368463
  C      -8.513850     -2.592334      3.698232
  C      -7.098732     -3.055174      4.041486
  C      -3.104616      3.066112      7.674112
  C      -3.246056      1.751011      6.911607
  C      -1.926452      1.010064      6.824253
  O      -2.141221     -0.166775      6.017421
  C      -1.156111     -1.116395      6.075638
  O      -0.145204     -1.011585      6.768317
  N      -1.470630     -2.147966      5.252972
  C      -0.802154     -3.423228      5.338085
  C      -1.587953     -4.587907      6.006505
  C      -2.148846     -4.158216      7.380840
  C      -1.077905     -3.879791      8.443652
  C      -0.025959     -5.014233      8.549859
  C      -0.358611     -6.196960      7.636356
  C      -0.523471     -5.729676      6.189378
  H      -1.828503      3.264895      4.447673
  H      -0.637772      3.091164      3.139005
  H      -1.546458      1.673146      3.715339
  H      -2.485682      2.545002      1.511355
  H      -2.776584      4.113141      2.269373
  H      -4.861829      2.840360      2.174563
  H      -4.366355      3.025728      3.890701
  H      -4.121260     -1.250393      3.351878
  H      -4.799148     -1.447035      0.492752
  H      -5.224725     -2.655865      1.719063
  H      -4.029811     -4.339528     -0.419427
  H      -4.285563     -2.680965     -0.914468
  H      -2.612871     -3.803036     -2.379663
  H      -1.543607     -4.030845     -1.001747
  H      -0.721668     -2.021504     -1.943028
  H      -2.324594     -1.438716     -2.393851
  H      -2.730551     -0.468204     -0.310579
  H      -0.976233     -0.445084     -0.222361
  H      -1.043802     -2.687792      0.961904
  H      -1.861218     -1.412580      1.865528
  H      -9.604455      0.257158     10.271141
  H      -9.179919     -0.932009     11.521689
  H     -10.882127     -0.545140     11.201919
  H     -10.717351     -1.579385      8.916332
  H     -10.278107     -2.760177     10.161241
  H      -7.839014     -2.262268      9.760817
  H      -8.296546     -1.118766      8.477709
  H      -8.743574     -4.902966      6.591806
  H      -6.766760     -6.087465      5.774947
  H      -5.844483     -4.588585      6.055754
  H      -8.136341     -6.348732      3.607080
  H      -9.047207     -5.039922      4.329803
  H      -9.422074     -5.273766      1.810720
  H      -7.738283     -4.800934      1.579049
  H      -8.546021     -2.632082      1.534615
  H     -10.080861     -3.074853      2.277531
  H      -9.207147     -2.861554      4.510925
  H      -8.529398     -1.493455      3.640483
  H      -6.750129     -2.559055      4.955910
  H      -6.424723     -2.722223      3.243925
  H      -4.069510      3.587863      7.746255
  H      -2.395702      3.744374      7.174595
  H      -2.738104      2.898993      8.698695
  H      -3.986893      1.099100      7.401256
  H      -3.617254      1.937899      5.891651
  H      -1.560084      0.711497      7.818968
  H      -1.147408      1.632597      6.353668
  H      -2.413375     -2.166127      4.821474
  H       0.119071     -3.256358      5.910451
  H      -0.508477     -3.758375      4.327083
  H      -2.784693     -3.271731      7.239997
  H      -2.817875     -4.960302      7.729735
  H      -0.576622     -2.928327      8.220790
  H      -1.584889     -3.739625      9.410824
  H       0.066601     -5.359359      9.590457
  H       0.966607     -4.628695      8.265356
  H      -1.279178     -6.692654      7.990328
  H       0.438223     -6.955727      7.689914
  H      -0.762552     -6.577526      5.533005
  H       0.454470     -5.357839      5.841184
  N      -4.127395     -2.649402      4.535121
  H      -4.482507     -2.431962      5.478747
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.290565433666
  N      -3.102904     -3.981176      1.926757
  C      -2.267120     -5.037825      1.345532
  C      -2.087295     -6.215925      2.286160
  N      -3.325068     -6.480216      3.032276
  C      -4.491974     -6.886854      2.243211
  C      -5.752886     -6.560499      3.030159
  N      -5.722689     -5.172323      3.504942
  Mo     -3.913221     -4.291828      3.716372
  N      -2.706433     -5.067683      5.136522
  C      -3.187986     -6.408929      5.469935
  C      -3.083595     -7.312016      4.229153
  H      -4.239440     -6.386657      5.803014
  H      -2.621298     -6.854362      6.301965
  H      -3.813218     -8.133904      4.275052
  H      -2.082625     -7.763873      4.156410
  H      -6.605070     -6.736439      2.353975
  H      -5.867484     -7.277228      3.870046
  H      -4.491329     -6.305281      1.310919
  H      -4.463618     -7.961338      1.980373
  H      -1.259355     -4.661820      1.089889
  H      -2.702428     -5.395425      0.397072
  H      -1.330449     -5.973024      3.043223
  H      -1.741408     -7.105859      1.723885
  C      -1.446196      2.607359      3.627989
  C      -2.535484      2.969766      2.619766
  C      -3.936132      2.580657      3.073396
  O      -4.054439      1.155271      3.292792
  C      -4.274078      0.410568      2.160704
  O      -4.490073      0.900384      1.052221
  N      -4.206796     -0.909395      2.452488
  C      -4.463024     -1.910647      1.452256
  C      -3.264552     -2.806710      1.006040
  C      -3.619020     -3.279533     -0.447178
  C      -2.417673     -3.301203     -1.394010
  C      -1.828615     -1.888835     -1.560900
  C      -1.883539     -1.079035     -0.245010
  C      -1.954355     -1.994299      0.979466
  C      -9.816808     -0.332992     10.446323
  C      -9.876860     -1.554050      9.528484
  C      -8.542552     -1.795899      8.850116
  O      -8.669149     -2.977844      8.024728
  C      -7.544035     -3.306634      7.320629
  O      -6.498290     -2.666668      7.351890
  N      -7.767139     -4.430868      6.584820
  C      -6.758972     -4.980255      5.701192
  C      -6.966420     -4.692934      4.188014
  C      -8.233494     -5.428812      3.697914
  C      -8.668846     -4.951610      2.312934
  C      -9.123836     -3.472515      2.363595
  C      -8.626273     -2.776569      3.638836
  C      -7.182995     -3.165423      3.956764
  C      -3.284374      2.968440      7.851813
  C      -3.399623      1.678089      7.043866
  C      -2.063501      0.971176      6.924683
  O      -2.257205     -0.182986      6.080783
  C      -1.241092     -1.102424      6.087609
  O      -0.220638     -0.989562      6.764176
  N      -1.544671     -2.120205      5.242535
  C      -0.845615     -3.381535      5.280641
  C      -1.577319     -4.575158      5.961841
  C      -2.107389     -4.177301      7.357191
  C      -1.012912     -3.880194      8.391162
  C       0.074738     -4.984590      8.451022
  C      -0.254018     -6.166628      7.535950
  C      -0.477166     -5.689403      6.099479
  H      -1.618354      3.115121      4.589951
  H      -0.451693      2.903621      3.265929
  H      -1.430420      1.525720      3.823103
  H      -2.339209      2.491811      1.647413
  H      -2.538803      4.057831      2.438332
  H      -4.689331      2.897072      2.338945
  H      -4.169970      3.024664      4.052387
  H      -4.110335     -1.244848      3.427530
  H      -4.835575     -1.367474      0.576520
  H      -5.268519     -2.590874      1.783400
  H      -4.131395     -4.252762     -0.412415
  H      -4.355076     -2.578102     -0.868366
  H      -2.719697     -3.706281     -2.371903
  H      -1.643761     -3.980778     -1.009372
  H      -0.789349     -1.971464     -1.915044
  H      -2.381653     -1.350212     -2.345367
  H      -2.762420     -0.416447     -0.240421
  H      -1.007424     -0.418713     -0.167841
  H      -1.097593     -2.686472      0.970413
  H      -1.881577     -1.415171      1.911055
  H      -9.545623      0.573909      9.886458
  H      -9.071537     -0.471004     11.243646
  H     -10.788326     -0.151279     10.925163
  H     -10.653487     -1.414036      8.759037
  H     -10.155123     -2.451166     10.105319
  H      -7.739694     -1.954067      9.586840
  H      -8.251833     -0.944357      8.215290
  H      -8.672268     -4.879958      6.677222
  H      -6.695386     -6.069347      5.859674
  H      -5.804257     -4.530990      6.006398
  H      -8.095715     -6.517390      3.732585
  H      -9.041171     -5.212627      4.414687
  H      -9.472217     -5.593824      1.922629
  H      -7.819264     -5.058590      1.619741
  H      -8.738567     -2.935698      1.483830
  H     -10.220301     -3.407034      2.310903
  H      -9.279648     -3.024946      4.489746
  H      -8.687495     -1.684020      3.519865
  H      -6.822185     -2.601623      4.826069
  H      -6.550189     -2.857485      3.116225
  H      -4.260240      3.465951      7.943570
  H      -2.591393      3.678338      7.374638
  H      -2.912050      2.774137      8.869194
  H      -4.123046      0.992453      7.513109
  H      -3.780738      1.892002      6.033761
  H      -1.685388      0.647904      7.906730
  H      -1.301234      1.626362      6.471371
  H      -2.496244     -2.147837      4.831086
  H       0.093667     -3.202676      5.819652
  H      -0.585743     -3.696324      4.254126
  H      -2.773096     -3.308356      7.245192
  H      -2.742381     -5.002328      7.716727
  H      -0.547517     -2.910985      8.164270
  H      -1.493656     -3.766392      9.374753
  H       0.211580     -5.337459      9.483884
  H       1.045731     -4.567498      8.138410
  H      -1.149219     -6.690959      7.912100
  H       0.564742     -6.903430      7.556590
  H      -0.714259     -6.537164      5.442308
  H       0.478946     -5.287740      5.724173
  N      -4.207994     -2.697509      4.555120
  H      -4.558194     -2.501031      5.505126
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.290028800957
  N      -3.126518     -3.966450      1.955566
  C      -2.284116     -5.000165      1.345188
  C      -2.082920     -6.198001      2.252960
  N      -3.311072     -6.499160      2.997748
  C      -4.479421     -6.907765      2.209882
  C      -5.737372     -6.618751      3.015831
  N      -5.727051     -5.236372      3.503050
  Mo     -3.935150     -4.335139      3.737538
  N      -2.716318     -5.123926      5.138050
  C      -3.171536     -6.482677      5.438836
  C      -3.051571     -7.352913      4.175207
  H      -4.222950     -6.486926      5.774734
  H      -2.595875     -6.936725      6.259451
  H      -3.765179     -8.190075      4.202119
  H      -2.042772     -7.783605      4.089787
  H      -6.592530     -6.805674      2.345894
  H      -5.827300     -7.349042      3.846184
  H      -4.498518     -6.307246      1.290242
  H      -4.436815     -7.975846      1.924311
  H      -1.281840     -4.606168      1.093239
  H      -2.724007     -5.333387      0.388575
  H      -1.324650     -5.963130      3.011393
  H      -1.727258     -7.067560      1.665691
  C      -1.626220      2.683595      3.711362
  C      -2.658930      3.014214      2.636544
  C      -4.079763      2.628467      3.021019
  O      -4.206746      1.207803      3.263623
  C      -4.352672      0.441134      2.134572
  O      -4.501744      0.911308      1.007491
  N      -4.308935     -0.875535      2.451169
  C      -4.504096     -1.887154      1.448688
  C      -3.284447     -2.778359      1.048627
  C      -3.588635     -3.247142     -0.418769
  C      -2.364953     -3.234618     -1.337739
  C      -1.795143     -1.811006     -1.475241
  C      -1.893534     -1.016862     -0.153428
  C      -1.983040     -1.944613      1.061448
  C      -9.648508      0.026930     10.166483
  C      -9.712407     -1.280531      9.379154
  C      -8.400873     -1.562284      8.673371
  O      -8.540323     -2.814555      7.961010
  C      -7.440781     -3.184555      7.239976
  O      -6.401773     -2.534476      7.181927
  N      -7.679873     -4.360305      6.594263
  C      -6.703370     -4.955888      5.707264
  C      -6.968488     -4.758730      4.190109
  C      -8.230916     -5.545353      3.770873
  C      -8.716873     -5.135181      2.380715
  C      -9.211409     -3.667427      2.383455
  C      -8.687596     -2.903665      3.607400
  C      -7.224864     -3.247567      3.891636
  C      -3.280824      2.876784      8.035930
  C      -3.408279      1.595474      7.213017
  C      -2.070871      0.896920      7.059720
  O      -2.277776     -0.242269      6.198954
  C      -1.263109     -1.162402      6.168515
  O      -0.228664     -1.066784      6.825333
  N      -1.583534     -2.157538      5.302130
  C      -0.881517     -3.418187      5.282081
  C      -1.583134     -4.635619      5.956619
  C      -2.091549     -4.275198      7.367742
  C      -0.983861     -3.980442      8.388387
  C       0.123445     -5.066781      8.405808
  C      -0.204957     -6.236000      7.476017
  C      -0.462867     -5.736001      6.052356
  H      -1.843125      3.223528      4.646452
  H      -0.613567      2.965741      3.390492
  H      -1.624420      1.608566      3.938550
  H      -2.408722      2.511657      1.688866
  H      -2.655928      4.096778      2.426297
  H      -4.791948      2.921341      2.238226
  H      -4.371890      3.094346      3.972615
  H      -4.269706     -1.194392      3.435135
  H      -4.839108     -1.345116      0.556202
  H      -5.323213     -2.564821      1.739042
  H      -4.078937     -4.232673     -0.402692
  H      -4.329739     -2.558668     -0.851938
  H      -2.640034     -3.630281     -2.327597
  H      -1.586221     -3.905031     -0.949560
  H      -0.746940     -1.872367     -1.805488
  H      -2.336724     -1.270702     -2.266155
  H      -2.780566     -0.365673     -0.165778
  H      -1.027289     -0.346533     -0.047845
  H      -1.115794     -2.623400      1.069226
  H      -1.942091     -1.371805      2.000523
  H      -9.414520      0.876716      9.506113
  H      -8.874172     -0.012471     10.946991
  H     -10.607656      0.238787     10.658926
  H     -10.520509     -1.235066      8.631801
  H      -9.946294     -2.120571     10.053464
  H      -7.566651     -1.646157      9.387165
  H      -8.150609     -0.766715      7.954301
  H      -8.578230     -4.806140      6.747274
  H      -6.618991     -6.033888      5.923204
  H      -5.740814     -4.479724      5.942516
  H      -8.064317     -6.628120      3.845999
  H      -9.022351     -5.319823      4.502389
  H      -9.513277     -5.813394      2.040820
  H      -7.884543     -5.248330      1.668298
  H      -8.873269     -3.160022      1.466821
  H     -10.311816     -3.634261      2.369251
  H      -9.304714     -3.125622      4.492377
  H      -8.777153     -1.819152      3.439376
  H      -6.841937     -2.633418      4.715772
  H      -6.630689     -2.970896      3.012789
  H      -4.255445      3.370645      8.150278
  H      -2.597484      3.592119      7.553222
  H      -2.889508      2.671259      9.044157
  H      -4.119724      0.901275      7.688404
  H      -3.810569      1.820462      6.213672
  H      -1.673661      0.557111      8.027055
  H      -1.320880      1.560970      6.600830
  H      -2.538953     -2.164736      4.903648
  H       0.073118     -3.251952      5.797712
  H      -0.651923     -3.706922      4.241706
  H      -2.774445     -3.416005      7.284415
  H      -2.705685     -5.117981      7.722670
  H      -0.541675     -2.998474      8.170008
  H      -1.447777     -3.893893      9.381382
  H       0.287188     -5.436751      9.428658
  H       1.080452     -4.627031      8.080477
  H      -1.085292     -6.780772      7.856203
  H       0.625686     -6.959778      7.467589
  H      -0.699513     -6.576856      5.386369
  H       0.478993     -5.313044      5.664829
  N      -4.260320     -2.771227      4.616352
  H      -4.600455     -2.604859      5.576380
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.291093184089
  N      -3.114922     -3.992941      1.918949
  C      -2.286888     -5.046429      1.321877
  C      -2.091913     -6.229179      2.250828
  N      -3.320999     -6.509942      3.001997
  C      -4.491140     -6.922192      2.219118
  C      -5.747268     -6.613335      3.020109
  N      -5.729213     -5.223850      3.485896
  Mo     -3.931516     -4.328323      3.704002
  N      -2.721815     -5.099822      5.121097
  C      -3.188442     -6.449438      5.442504
  C      -3.069601     -7.343786      4.195090
  H      -4.242478     -6.438360      5.771467
  H      -2.621191     -6.893211      6.274708
  H      -3.788937     -8.175154      4.235387
  H      -2.063653     -7.782962      4.120566
  H      -6.605170     -6.808410      2.355681
  H      -5.837394     -7.329908      3.862786
  H      -4.504500     -6.335016      1.290518
  H      -4.455426     -7.994936      1.950176
  H      -1.281680     -4.668966      1.058294
  H      -2.734785     -5.392875      0.373699
  H      -1.330687     -5.985162      3.003217
  H      -1.742556     -7.110958      1.678067
  C      -1.617108      2.550344      3.826158
  C      -2.675415      2.935046      2.795110
  C      -4.086094      2.521781      3.190203
  O      -4.200385      1.089797      3.366613
  C      -4.339048      0.373649      2.204109
  O      -4.480005      0.892290      1.097422
  N      -4.302220     -0.955967      2.463515
  C      -4.479179     -1.924978      1.415308
  C      -3.255987     -2.806366      1.009199
  C      -3.552892     -3.263523     -0.463864
  C      -2.327616     -3.237339     -1.381334
  C      -1.757155     -1.811614     -1.498904
  C      -1.858301     -1.032457     -0.167357
  C      -1.954856     -1.972487      1.037936
  C      -9.623424     -0.006872     10.235196
  C      -9.688682     -1.298686      9.423151
  C      -8.378148     -1.569916      8.711601
  O      -8.522771     -2.807923      7.973181
  C      -7.426139     -3.174859      7.245920
  O      -6.373878     -2.543903      7.215371
  N      -7.676109     -4.339225      6.584400
  C      -6.704150     -4.941857      5.696642
  C      -6.963825     -4.734960      4.177776
  C      -8.231429     -5.512038      3.760406
  C      -8.727356     -5.089719      2.376389
  C      -9.215580     -3.620387      2.392050
  C      -8.671283     -2.864243      3.613079
  C      -7.208549     -3.221655      3.880156
  C      -3.347588      2.915935      7.925370
  C      -3.447949      1.637540      7.094427
  C      -2.114605      0.920349      7.010414
  O      -2.293558     -0.212063      6.134768
  C      -1.280818     -1.133219      6.128016
  O      -0.256819     -1.034783      6.800997
  N      -1.588358     -2.129173      5.258693
  C      -0.887985     -3.390305      5.250454
  C      -1.588804     -4.602466      5.935673
  C      -2.100916     -4.228239      7.341765
  C      -0.997143     -3.921345      8.363093
  C       0.113352     -5.003318      8.393375
  C      -0.209469     -6.183308      7.474620
  C      -0.466039     -5.699323      6.045856
  H      -1.814082      3.037889      4.794214
  H      -0.612300      2.853351      3.498895
  H      -1.608409      1.464449      3.992844
  H      -2.445349      2.485141      1.816055
  H      -2.680299      4.027230      2.643021
  H      -4.816435      2.848652      2.437891
  H      -4.360637      2.938034      4.170148
  H      -4.278479     -1.315582      3.432389
  H      -4.796490     -1.351514      0.536550
  H      -5.304691     -2.609806      1.666897
  H      -4.040178     -4.250402     -0.458439
  H      -4.294757     -2.573414     -0.893159
  H      -2.601691     -3.620066     -2.377068
  H      -1.547882     -3.913540     -1.001904
  H      -0.707549     -1.869579     -1.827328
  H      -2.296717     -1.260685     -2.285394
  H      -2.744106     -0.379254     -0.175686
  H      -0.991347     -0.364678     -0.050544
  H      -1.087571     -2.650351      1.044137
  H      -1.919411     -1.409009      1.981643
  H      -9.389550      0.855701      9.591633
  H      -8.848107     -0.061650     11.014021
  H     -10.582385      0.195034     10.732161
  H     -10.495773     -1.237449      8.676678
  H      -9.924959     -2.150515     10.080255
  H      -7.543633     -1.669862      9.424088
  H      -8.126776     -0.759885      8.009170
  H      -8.581628     -4.772510      6.726390
  H      -6.636267     -6.021802      5.907816
  H      -5.736243     -4.482229      5.936959
  H      -8.067679     -6.596453      3.826438
  H      -9.017267     -5.288493      4.499754
  H      -9.529611     -5.762039      2.037928
  H      -7.901745     -5.200711      1.655307
  H      -8.885388     -3.110784      1.472802
  H     -10.316904     -3.581559      2.391197
  H      -9.280625     -3.083101      4.505178
  H      -8.753760     -1.778709      3.449256
  H      -6.808243     -2.610408      4.697380
  H      -6.622752     -2.954109      2.992726
  H      -4.320333      3.422299      7.988544
  H      -2.629766      3.623175      7.481315
  H      -3.013919      2.704331      8.952683
  H      -4.193876      0.952335      7.529296
  H      -3.791801      1.869113      6.074172
  H      -1.773886      0.571504      7.996185
  H      -1.331504      1.574798      6.594907
  H      -2.536588     -2.132678      4.849580
  H       0.066160     -3.218875      5.764787
  H      -0.657505     -3.687541      4.212472
  H      -2.785277     -3.372136      7.247681
  H      -2.713625     -5.069066      7.703062
  H      -0.556953     -2.940631      8.138171
  H      -1.464731     -3.828256      9.354173
  H       0.276279     -5.362405      9.420689
  H       1.069875     -4.563255      8.065221
  H      -1.088909     -6.727540      7.858911
  H       0.623538     -6.904350      7.474810
  H      -0.699262     -6.548198      5.389189
  H       0.475802     -5.278717      5.655892
  N      -4.256622     -2.745715      4.548346
  H      -4.606459     -2.557902      5.501952
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.291023655725
  N      -3.105976     -4.002322      1.913335
  C      -2.289223     -5.074580      1.328341
  C      -2.105643     -6.244636      2.276144
  N      -3.341007     -6.501776      3.025665
  C      -4.507143     -6.918382      2.238482
  C      -5.765422     -6.598284      3.030903
  N      -5.744178     -5.203765      3.485276
  Mo     -3.941984     -4.310241      3.695044
  N      -2.744740     -5.071667      5.128160
  C      -3.223307     -6.413618      5.464649
  C      -3.100845     -7.323667      4.231008
  H      -4.278847     -6.389742      5.786325
  H      -2.663898     -6.850126      6.306638
  H      -3.822992     -8.152338      4.275545
  H      -2.095419     -7.767090      4.169662
  H      -6.624844     -6.796983      2.369155
  H      -5.858735     -7.305163      3.882474
  H      -4.512342     -6.337887      1.305219
  H      -4.471252     -7.993402      1.978609
  H      -1.281671     -4.710699      1.058389
  H      -2.742311     -5.434494      0.390150
  H      -1.343725     -5.996383      3.026438
  H      -1.761734     -7.140187      1.721106
  C      -1.445166      2.731994      3.608184
  C      -2.554248      3.031506      2.602114
  C      -3.935126      2.588432      3.066228
  O      -4.007523      1.159479      3.286080
  C      -4.203824      0.415290      2.150228
  O      -4.407010      0.908090      1.040557
  N      -4.157598     -0.907262      2.438157
  C      -4.404173     -1.896279      1.422767
  C      -3.222863     -2.817547      0.994395
  C      -3.568611     -3.267898     -0.469880
  C      -2.357649     -3.296530     -1.403982
  C      -1.731747     -1.895746     -1.542793
  C      -1.784861     -1.101274     -0.217235
  C      -1.895401     -2.027785      0.996572
  C      -9.724218     -0.268580     10.453051
  C      -9.790929     -1.499865      9.550122
  C      -8.468036     -1.738330      8.848552
  O      -8.608691     -2.924209      8.027856
  C      -7.497516     -3.272953      7.311678
  O      -6.431245     -2.665777      7.349235
  N      -7.749806     -4.393615      6.582963
  C      -6.762919     -4.979710      5.697052
  C      -6.982948     -4.719153      4.177255
  C      -8.243141     -5.481158      3.719205
  C      -8.719458     -5.021543      2.340572
  C      -9.203806     -3.551910      2.388414
  C      -8.674013     -2.829161      3.635631
  C      -7.215938     -3.199318      3.910228
  C      -3.332161      2.939863      7.959115
  C      -3.459667      1.659063      7.137170
  C      -2.123467      0.956010      6.990603
  O      -2.326850     -0.185970      6.134703
  C      -1.303431     -1.095736      6.107956
  O      -0.271196     -0.986101      6.764985
  N      -1.618020     -2.100038      5.250517
  C      -0.914452     -3.359524      5.248391
  C      -1.614089     -4.568395      5.942203
  C      -2.132493     -4.188544      7.344684
  C      -1.034348     -3.879009      8.371530
  C       0.074771     -4.962755      8.410537
  C      -0.244705     -6.146333      7.492965
  C      -0.493402     -5.666813      6.061944
  H      -1.625085      3.253762      4.559675
  H      -0.466694      3.054285      3.226180
  H      -1.385450      1.656478      3.828619
  H      -2.339625      2.552289      1.635599
  H      -2.608875      4.116710      2.407641
  H      -4.704124      2.877628      2.336647
  H      -4.179413      3.026433      4.044930
  H      -4.081208     -1.248503      3.412978
  H      -4.740425     -1.338900      0.541422
  H      -5.232710     -2.557601      1.727957
  H      -4.094544     -4.234137     -0.451229
  H      -4.292194     -2.552725     -0.890190
  H      -2.657779     -3.677519     -2.392600
  H      -1.603644     -3.999929     -1.021716
  H      -0.690383     -1.999923     -1.885993
  H      -2.260925     -1.331843     -2.327213
  H      -2.645470     -0.414960     -0.218483
  H      -0.893446     -0.463669     -0.118219
  H      -1.049996     -2.733316      0.994888
  H      -1.828656     -1.460762      1.935478
  H      -9.478064      0.636128      9.876618
  H      -8.956009     -0.387598     11.232002
  H     -10.686928     -0.094920     10.953692
  H     -10.583083     -1.375458      8.795110
  H     -10.050493     -2.391564     10.142331
  H      -7.651543     -1.894468      9.570495
  H      -8.191393     -0.887667      8.206719
  H      -8.669630     -4.808431      6.674981
  H      -6.721947     -6.067083      5.875585
  H      -5.796572     -4.548615      5.985129
  H      -8.080827     -6.567440      3.758186
  H      -9.038656     -5.278115      4.455220
  H      -9.517437     -5.682945      1.972695
  H      -7.883807     -5.115068      1.628748
  H      -8.856075     -3.021516      1.487610
  H     -10.304525     -3.508799      2.369780
  H      -9.295604     -3.068071      4.514159
  H      -8.750362     -1.739841      3.499607
  H      -6.820861     -2.607986      4.743345
  H      -6.619234     -2.917024      3.033852
  H      -4.305992      3.436565      8.070590
  H      -2.644422      3.653234      7.480216
  H      -2.944408      2.730168      8.967480
  H      -4.176628      0.969162      7.609259
  H      -3.854322      1.882866      6.135202
  H      -1.732134      0.621156      7.963660
  H      -1.370432      1.619558      6.533681
  H      -2.567425     -2.106297      4.845039
  H       0.043993     -3.179012      5.751059
  H      -0.696584     -3.661574      4.209240
  H      -2.817225     -3.333926      7.244697
  H      -2.747206     -5.028736      7.705818
  H      -0.591711     -2.898589      8.146251
  H      -1.507089     -3.782681      9.362001
  H       0.233909     -5.318414      9.439904
  H       1.032476     -4.524389      8.085653
  H      -1.127812     -6.687786      7.873335
  H       0.585864     -6.869751      7.499268
  H      -0.725905     -6.517038      5.406203
  H       0.450360     -5.249710      5.673660
  N      -4.270390     -2.714951      4.516585
  H      -4.637498     -2.505962      5.459054
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.291791849048
  N      -3.128351     -3.992652      1.921011
  C      -2.307197     -5.046259      1.309880
  C      -2.093312     -6.226714      2.237653
  N      -3.314228     -6.517001      2.998908
  C      -4.484463     -6.943087      2.222618
  C      -5.738522     -6.649988      3.032881
  N      -5.732430     -5.259006      3.494488
  Mo     -3.943132     -4.341713      3.705646
  N      -2.723647     -5.102552      5.118124
  C      -3.170334     -6.458739      5.438081
  C      -3.044339     -7.349150      4.189957
  H      -4.222527     -6.461182      5.770784
  H      -2.593037     -6.895761      6.267779
  H      -3.750181     -8.191891      4.232365
  H      -2.031843     -7.772752      4.110449
  H      -6.601375     -6.857827      2.378710
  H      -5.810959     -7.365022      3.879425
  H      -4.509826     -6.353130      1.295823
  H      -4.436253     -8.014673      1.950729
  H      -1.308314     -4.665791      1.029501
  H      -2.769758     -5.397749      0.372088
  H      -1.326479     -5.975635      2.982018
  H      -1.740765     -7.107022      1.663959
  C      -1.538833      2.625018      3.791149
  C      -2.606970      2.972292      2.756142
  C      -4.011746      2.552841      3.166977
  O      -4.120170      1.122250      3.360019
  C      -4.299128      0.397369      2.208789
  O      -4.465754      0.907721      1.100951
  N      -4.259256     -0.929315      2.478104
  C      -4.472243     -1.905411      1.443862
  C      -3.267924     -2.800015      1.017383
  C      -3.594607     -3.245528     -0.452577
  C      -2.380117     -3.239319     -1.382476
  C      -1.782873     -1.824786     -1.503464
  C      -1.857618     -1.045181     -0.170282
  C      -1.955869     -1.985781      1.033609
  C      -9.563904      0.107976     10.139122
  C      -9.655057     -1.199040      9.352419
  C      -8.345289     -1.515533      8.657604
  O      -8.513518     -2.763022      7.941027
  C      -7.418273     -3.173437      7.235274
  O      -6.352695     -2.564797      7.198243
  N      -7.693744     -4.333862      6.579895
  C      -6.729114     -4.966408      5.704490
  C      -6.973567     -4.773437      4.179132
  C      -8.228646     -5.571108      3.766369
  C      -8.735608     -5.165125      2.382187
  C      -9.249045     -3.705066      2.392844
  C      -8.701609     -2.929446      3.599990
  C      -7.232719     -3.269267      3.854135
  C      -3.399008      2.865043      8.094432
  C      -3.516217      1.600362      7.245969
  C      -2.177728      0.902464      7.096732
  O      -2.372385     -0.223305      6.216383
  C      -1.338685     -1.119998      6.162121
  O      -0.300806     -1.009240      6.810485
  N      -1.646749     -2.109663      5.284538
  C      -0.925581     -3.357889      5.242740
  C      -1.591269     -4.592674      5.924777
  C      -2.096426     -4.248840      7.341520
  C      -0.989512     -3.936203      8.358141
  C       0.143163     -4.995451      8.358770
  C      -0.168151     -6.169642      7.427756
  C      -0.449778     -5.672376      6.008637
  H      -1.736202      3.133822      4.747219
  H      -0.539853      2.929317      3.448524
  H      -1.515016      1.544157      3.989921
  H      -2.373858      2.506154      1.786785
  H      -2.628458      4.061620      2.581904
  H      -4.750849      2.870669      2.418777
  H      -4.278162      2.978400      4.145507
  H      -4.201577     -1.284000      3.448485
  H      -4.804897     -1.338127      0.567320
  H      -5.296185     -2.583465      1.725241
  H      -4.098566     -4.223333     -0.445075
  H      -4.331223     -2.542573     -0.870271
  H      -2.670934     -3.614191     -2.376083
  H      -1.612059     -3.932332     -1.009050
  H      -0.738032     -1.903849     -1.842370
  H      -2.319166     -1.263215     -2.284327
  H      -2.731782     -0.376463     -0.168344
  H      -0.979088     -0.391923     -0.060637
  H      -1.097502     -2.675859      1.028725
  H      -1.903413     -1.426627      1.978521
  H      -9.312374      0.952783      9.480463
  H      -8.789772      0.051301     10.919048
  H     -10.518853      0.338973     10.630418
  H     -10.455955     -1.134290      8.598570
  H      -9.916138     -2.031157     10.025768
  H      -7.520625     -1.622935      9.379245
  H      -8.065934     -0.726131      7.942577
  H      -8.614265     -4.738305      6.713196
  H      -6.686997     -6.044725      5.930705
  H      -5.755813     -4.525095      5.952464
  H      -8.046727     -6.652104      3.837136
  H      -9.016017     -5.358208      4.507739
  H      -9.525946     -5.853441      2.048065
  H      -7.909528     -5.264131      1.660098
  H      -8.937193     -3.199371      1.465852
  H     -10.349710     -3.684804      2.403675
  H      -9.298988     -3.144185      4.500724
  H      -8.797273     -1.846910      3.425685
  H      -6.824599     -2.637432      4.651019
  H      -6.661698     -3.019371      2.950760
  H      -4.374925      3.357802      8.205546
  H      -2.707843      3.588892      7.636244
  H      -3.021633      2.637447      9.103007
  H      -4.235832      0.899168      7.697587
  H      -3.902611      1.844234      6.244860
  H      -1.793504      0.548263      8.065590
  H      -1.421846      1.575260      6.659363
  H      -2.598911     -2.115390      4.885033
  H       0.039971     -3.173812      5.730692
  H      -0.723118     -3.635722      4.193726
  H      -2.801089     -3.406898      7.267607
  H      -2.687398     -5.108604      7.695584
  H      -0.571514     -2.942691      8.146629
  H      -1.449433     -3.870478      9.356256
  H       0.328353     -5.364571      9.378677
  H       1.085160     -4.531364      8.023791
  H      -1.033625     -6.734777      7.813943
  H       0.676865     -6.876116      7.408751
  H      -0.679033     -6.517167      5.344879
  H       0.479983     -5.232841      5.610975
  N      -4.296326     -2.766877      4.554017
  H      -4.657651     -2.581590      5.503795
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.291967936005
  N      -3.144780     -3.991757      1.901343
  C      -2.324470     -5.043447      1.286217
  C      -2.099484     -6.221618      2.213422
  N      -3.316203     -6.523037      2.976946
  C      -4.484479     -6.959213      2.203335
  C      -5.738159     -6.676791      3.017333
  N      -5.743679     -5.284788      3.473019
  Mo     -3.962740     -4.350649      3.683770
  N      -2.742298     -5.100308      5.098998
  C      -3.174585     -6.461437      5.416799
  C      -3.037508     -7.350875      4.168568
  H      -4.227971     -6.474483      5.746752
  H      -2.594554     -6.892195      6.247756
  H      -3.733817     -8.201596      4.211404
  H      -2.020510     -7.763088      4.089419
  H      -6.601518     -6.896866      2.368071
  H      -5.798413     -7.390166      3.866027
  H      -4.517142     -6.369196      1.276975
  H      -4.427783     -8.030346      1.931343
  H      -1.328510     -4.659849      0.998911
  H      -2.792397     -5.396343      0.350603
  H      -1.333536     -5.962834      2.956113
  H      -1.739695     -7.098271      1.638715
  C      -1.526281      2.527301      3.912171
  C      -2.561570      2.925244      2.862429
  C      -3.984382      2.529815      3.231766
  O      -4.126606      1.098232      3.389602
  C      -4.281424      0.398858      2.219167
  O      -4.403970      0.932307      1.116496
  N      -4.282059     -0.932566      2.467159
  C      -4.474361     -1.889753      1.411924
  C      -3.267582     -2.791813      1.004925
  C      -3.570709     -3.227641     -0.473044
  C      -2.341717     -3.223908     -1.384034
  C      -1.731803     -1.813347     -1.485314
  C      -1.823625     -1.040864     -0.149164
  C      -1.950372     -1.986839      1.048044
  C      -9.364311      0.243420     10.083566
  C      -9.488902     -1.082722      9.334958
  C      -8.209451     -1.420409      8.595538
  O      -8.412001     -2.681778      7.912554
  C      -7.346441     -3.111890      7.175222
  O      -6.273531     -2.518718      7.102390
  N      -7.644288     -4.292786      6.567268
  C      -6.704207     -4.956691      5.689503
  C      -6.982198     -4.806172      4.165646
  C      -8.231705     -5.636103      3.798810
  C      -8.786793     -5.262028      2.424187
  C      -9.334739     -3.814633      2.430246
  C      -8.757535     -3.004634      3.600705
  C      -7.274990     -3.315905      3.808329
  C      -3.546065      2.835855      8.133121
  C      -3.632208      1.587501      7.256769
  C      -2.292152      0.884726      7.152800
  O      -2.457619     -0.224305      6.245618
  C      -1.414217     -1.109243      6.187647
  O      -0.381458     -0.996997      6.844236
  N      -1.707544     -2.088652      5.293841
  C      -0.973472     -3.327886      5.230353
  C      -1.615801     -4.578087      5.906287
  C      -2.122174     -4.251046      7.326426
  C      -1.017803     -3.921854      8.340670
  C       0.137487     -4.955847      8.329051
  C      -0.156495     -6.133466      7.397632
  C      -0.456073     -5.638770      5.981122
  H      -1.731892      3.019637      4.875692
  H      -0.511997      2.812950      3.599277
  H      -1.535473      1.441834      4.084296
  H      -2.318091      2.475390      1.887328
  H      -2.552966      4.018109      2.713265
  H      -4.698806      2.880357      2.474590
  H      -4.263984      2.938634      4.213796
  H      -4.265257     -1.303458      3.433067
  H      -4.775682     -1.305134      0.535223
  H      -5.313832     -2.560468      1.659129
  H      -4.080141     -4.202645     -0.479352
  H      -4.295982     -2.518107     -0.898925
  H      -2.620869     -3.588521     -2.384919
  H      -1.584444     -3.926164     -1.006153
  H      -0.681813     -1.898543     -1.806090
  H      -2.249342     -1.242439     -2.272004
  H      -2.692475     -0.365359     -0.158491
  H      -0.941725     -0.395502     -0.020653
  H      -1.096931     -2.683243      1.055503
  H      -1.910804     -1.432363      1.996938
  H      -9.140252      1.070891      9.393263
  H      -8.558051      0.206026     10.831366
  H     -10.297703      0.487818     10.608643
  H     -10.319193     -1.035281      8.612528
  H      -9.723995     -1.896799     10.039102
  H      -7.356543     -1.516847      9.285656
  H      -7.956027     -0.647621      7.853082
  H      -8.564872     -4.685350      6.733117
  H      -6.660209     -6.028577      5.944551
  H      -5.723240     -4.512785      5.901352
  H      -8.024476     -6.711647      3.880309
  H      -9.002945     -5.429426      4.558494
  H      -9.569416     -5.973513      2.121553
  H      -7.979183     -5.351093      1.680314
  H      -9.072788     -3.318953      1.482708
  H     -10.434170     -3.820175      2.485743
  H      -9.318033     -3.209518      4.526865
  H      -8.877984     -1.927590      3.407622
  H      -6.844922     -2.654776      4.569131
  H      -6.743312     -3.087767      2.875600
  H      -4.523311      3.332135      8.209903
  H      -2.831328      3.563923      7.719347
  H      -3.215399      2.588099      9.153303
  H      -4.374652      0.881857      7.663194
  H      -3.972938      1.852334      6.243700
  H      -1.950845      0.511314      8.130053
  H      -1.515022      1.560011      6.759620
  H      -2.657173     -2.092330      4.890031
  H      -0.004638     -3.138218      5.709712
  H      -0.779629     -3.592468      4.176149
  H      -2.844374     -3.423333      7.259465
  H      -2.693745     -5.124451      7.678460
  H      -0.621924     -2.918554      8.134547
  H      -1.474918     -3.873396      9.340357
  H       0.339169     -5.323453      9.346314
  H       1.066487     -4.470599      7.986894
  H      -1.008414     -6.716267      7.787492
  H       0.702129     -6.823257      7.371914
  H      -0.675938     -6.486757      5.318513
  H       0.463663     -5.183222      5.577859
  N      -4.341328     -2.782324      4.530938
  H      -4.712161     -2.601094      5.478581
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.292233209237
  N      -3.143751     -3.999879      1.889549
  C      -2.336080     -5.058219      1.268125
  C      -2.100422     -6.230861      2.199296
  N      -3.309762     -6.530167      2.975753
  C      -4.484195     -6.969491      2.213661
  C      -5.731723     -6.684238      3.035679
  N      -5.733198     -5.291251      3.487082
  Mo     -3.950596     -4.353560      3.678910
  N      -2.724654     -5.098136      5.090680
  C      -3.151702     -6.459527      5.414149
  C      -3.019146     -7.352347      4.168232
  H      -4.203487     -6.474050      5.749436
  H      -2.566026     -6.885945      6.243478
  H      -3.710312     -8.206848      4.218575
  H      -2.000482     -7.758973      4.083513
  H      -6.599834     -6.906364      2.393512
  H      -5.785784     -7.395544      3.886663
  H      -4.523864     -6.381876      1.286139
  H      -4.429038     -8.041327      1.944093
  H      -1.344128     -4.679733      0.961866
  H      -2.820249     -5.415941      0.342538
  H      -1.327870     -5.966520      2.933189
  H      -1.744324     -7.109765      1.625682
  C      -1.541536      2.486577      3.949734
  C      -2.570673      2.894446      2.897840
  C      -3.996074      2.499278      3.257215
  O      -4.141600      1.066930      3.401787
  C      -4.289959      0.377579      2.224683
  O      -4.400795      0.920306      1.125252
  N      -4.296966     -0.955411      2.462245
  C      -4.482403     -1.904650      1.398612
  C      -3.272568     -2.802391      0.991043
  C      -3.578816     -3.239432     -0.486241
  C      -2.354278     -3.228776     -1.403298
  C      -1.747579     -1.816473     -1.502680
  C      -1.835397     -1.046319     -0.164933
  C      -1.958163     -1.993091      1.032224
  C      -9.329300      0.325752     10.028278
  C      -9.470469     -1.001247      9.283791
  C      -8.185949     -1.371670      8.569714
  O      -8.405451     -2.630416      7.886303
  C      -7.335676     -3.091715      7.175054
  O      -6.249187     -2.521343      7.116640
  N      -7.652000     -4.265496      6.562906
  C      -6.715835     -4.953217      5.698985
  C      -6.973981     -4.804349      4.170524
  C      -8.223839     -5.633505      3.800164
  C      -8.778803     -5.258724      2.425735
  C      -9.329892     -3.812781      2.434607
  C      -8.741965     -2.999717      3.598317
  C      -7.259440     -3.317151      3.798532
  C      -3.610193      2.786927      8.210455
  C      -3.675949      1.558953      7.303930
  C      -2.332693      0.860904      7.211386
  O      -2.480254     -0.230673      6.280531
  C      -1.427290     -1.102896      6.209067
  O      -0.395538     -0.989735      6.867340
  N      -1.715103     -2.075991      5.307113
  C      -0.972651     -3.308792      5.226581
  C      -1.599902     -4.569771      5.896653
  C      -2.104541     -4.256674      7.320791
  C      -1.000413     -3.921818      8.333524
  C       0.168618     -4.939618      8.307600
  C      -0.117152     -6.116992      7.373656
  C      -0.430922     -5.620873      5.960711
  H      -1.748174      2.975667      4.914781
  H      -0.524389      2.768198      3.642202
  H      -1.557181      1.400390      4.116341
  H      -2.323514      2.450609      1.920726
  H      -2.559255      3.988270      2.756265
  H      -4.706197      2.858344      2.499904
  H      -4.279293      2.899618      4.241816
  H      -4.292490     -1.334757      3.425654
  H      -4.779611     -1.313981      0.524556
  H      -5.322504     -2.577776      1.637492
  H      -4.082788     -4.217217     -0.491364
  H      -4.310111     -2.533959     -0.908646
  H      -2.638398     -3.589485     -2.404259
  H      -1.593419     -3.931797     -1.033478
  H      -0.698579     -1.898795     -1.827856
  H      -2.269269     -1.244664     -2.286197
  H      -2.704552     -0.370958     -0.170553
  H      -0.953190     -0.400912     -0.038327
  H      -1.102152     -2.686261      1.040372
  H      -1.920774     -1.438497      1.981071
  H      -9.077633      1.145016      9.337775
  H      -8.535335      0.274949     10.788404
  H     -10.265012      0.592123     10.538101
  H     -10.286107     -0.939017      8.545943
  H      -9.736502     -1.806028      9.987549
  H      -7.348877     -1.486397      9.276156
  H      -7.900396     -0.607317      7.830295
  H      -8.586881     -4.630690      6.709581
  H      -6.700274     -6.025075      5.957703
  H      -5.727880     -4.532936      5.924840
  H      -8.016171     -6.708974      3.880847
  H      -8.996430     -5.428989      4.559565
  H      -9.559542     -5.971349      2.120994
  H      -7.970428     -5.344358      1.681938
  H      -9.078618     -3.318382      1.483227
  H     -10.428961     -3.820829      2.501217
  H      -9.297972     -3.197383      4.528773
  H      -8.858989     -1.923044      3.401229
  H      -6.818010     -2.649318      4.546583
  H      -6.733498     -3.106528      2.857458
  H      -4.589607      3.280114      8.278488
  H      -2.888337      3.525330      7.828729
  H      -3.300133      2.515703      9.231262
  H      -4.425062      0.842959      7.678723
  H      -3.996246      1.846758      6.290176
  H      -2.009088      0.468716      8.187388
  H      -1.549752      1.545264      6.846770
  H      -2.663264     -2.077467      4.900699
  H      -0.000831     -3.116391      5.698567
  H      -0.787080     -3.562015      4.167934
  H      -2.836485     -3.437103      7.262341
  H      -2.664370     -5.138851      7.669846
  H      -0.618062     -2.911876      8.135281
  H      -1.454268     -3.888846      9.335300
  H       0.384379     -5.308440      9.321572
  H       1.087718     -4.440152      7.959060
  H      -0.960000     -6.711069      7.766092
  H       0.749017     -6.796944      7.340010
  H      -0.649282     -6.469370      5.298160
  H       0.481944     -5.156932      5.551639
  N      -4.333861     -2.785104      4.521354
  H      -4.708256     -2.598488      5.467081
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.292492928840
  N      -3.154795     -4.005136      1.875303
  C      -2.359941     -5.066088      1.239626
  C      -2.104787     -6.235396      2.169400
  N      -3.303287     -6.542810      2.959951
  C      -4.481958     -6.991733      2.209911
  C      -5.723460     -6.715822      3.044605
  N      -5.729547     -5.322862      3.495329
  Mo     -3.951591     -4.368950      3.668494
  N      -2.717451     -5.105838      5.074117
  C      -3.127240     -6.472517      5.397199
  C      -2.993006     -7.361956      4.149805
  H      -4.176819     -6.498946      5.738527
  H      -2.530726     -6.893468      6.221953
  H      -3.672316     -8.225679      4.204650
  H      -1.969466     -7.754862      4.057258
  H      -6.597117     -6.944367      2.412205
  H      -5.763297     -7.427727      3.896537
  H      -4.534732     -6.403437      1.283310
  H      -4.420419     -8.062952      1.938959
  H      -1.375299     -4.688740      0.911140
  H      -2.863144     -5.428298      0.326610
  H      -1.325639     -5.963792      2.893635
  H      -1.748101     -7.112593      1.593205
  C      -1.510064      2.465017      4.021640
  C      -2.525830      2.877109      2.958325
  C      -3.956649      2.486627      3.302262
  O      -4.111091      1.054432      3.437309
  C      -4.268412      0.375769      2.255165
  O      -4.382437      0.929136      1.161019
  N      -4.282948     -0.958417      2.481688
  C      -4.481673     -1.898422      1.412182
  C      -3.279030     -2.797291      0.988824
  C      -3.596157     -3.211141     -0.492774
  C      -2.377098     -3.194605     -1.416742
  C      -1.757318     -1.786450     -1.495904
  C      -1.833551     -1.034698     -0.146814
  C      -1.960140     -1.997014      1.037243
  C      -9.221162      0.502002      9.879275
  C      -9.386738     -0.849139      9.184140
  C      -8.111646     -1.263454      8.476957
  O      -8.353300     -2.541165      7.837060
  C      -7.291998     -3.044588      7.142644
  O      -6.200590     -2.486420      7.055377
  N      -7.627101     -4.229454      6.564719
  C      -6.705117     -4.948275      5.709749
  C      -6.970738     -4.835783      4.177378
  C      -8.213661     -5.691804      3.842944
  C      -8.806081     -5.349648      2.476066
  C      -9.386865     -3.915971      2.477624
  C      -8.768579     -3.065269      3.598812
  C      -7.277893     -3.366300      3.760567
  C      -3.726609      2.736222      8.306817
  C      -3.776525      1.527277      7.374805
  C      -2.430744      0.833385      7.286598
  O      -2.567406     -0.247699      6.343140
  C      -1.497184     -1.096610      6.251552
  O      -0.458614     -0.961833      6.894734
  N      -1.771683     -2.062530      5.337981
  C      -1.005372     -3.277901      5.227116
  C      -1.597956     -4.565592      5.880123
  C      -2.099237     -4.292805      7.314891
  C      -0.995995     -3.956864      8.328912
  C       0.199679     -4.941462      8.266316
  C      -0.067824     -6.108439      7.313913
  C      -0.408900     -5.595208      5.913592
  H      -1.723296      2.958242      4.982429
  H      -0.488055      2.738121      3.723577
  H      -1.535120      1.379686      4.193163
  H      -2.269533      2.433068      1.984345
  H      -2.509541      3.971361      2.817601
  H      -4.658331      2.854966      2.541084
  H      -4.245682      2.882641      4.287082
  H      -4.269929     -1.348654      3.441904
  H      -4.782885     -1.301060      0.544192
  H      -5.321277     -2.571458      1.655208
  H      -4.106389     -4.185215     -0.510458
  H      -4.325751     -2.495457     -0.900919
  H      -2.670698     -3.534780     -2.422126
  H      -1.621739     -3.912109     -1.064110
  H      -0.710292     -1.874053     -1.826148
  H      -2.276260     -1.198459     -2.269167
  H      -2.696642     -0.351900     -0.138626
  H      -0.945682     -0.398585     -0.013919
  H      -1.108048     -2.695365      1.035989
  H      -1.918826     -1.455993      1.993699
  H      -8.966844      1.293094      9.158105
  H      -8.419862      0.467156     10.632721
  H     -10.148151      0.798213     10.388617
  H     -10.206187     -0.801739      8.449243
  H      -9.659701     -1.623801      9.918334
  H      -7.273413     -1.367574      9.183264
  H      -7.816958     -0.529131      7.711265
  H      -8.568473     -4.573038      6.720285
  H      -6.701818     -6.013926      5.993473
  H      -5.711890     -4.536464      5.924993
  H      -7.984914     -6.761837      3.936119
  H      -8.974106     -5.490868      4.616062
  H      -9.577626     -6.082802      2.197972
  H      -8.012713     -5.428874      1.715567
  H      -9.186450     -3.438444      1.505935
  H     -10.481504     -3.945554      2.590033
  H      -9.293109     -3.240323      4.551401
  H      -8.901528     -1.995545      3.376528
  H      -6.813957     -2.667272      4.464709
  H      -6.785103     -3.194070      2.792798
  H      -4.707903      3.226716      8.370400
  H      -3.000326      3.483498      7.952253
  H      -3.431618      2.443601      9.326073
  H      -4.529327      0.802302      7.723428
  H      -4.082493      1.835134      6.363024
  H      -2.117570      0.429692      8.262192
  H      -1.644657      1.524177      6.940526
  H      -2.719268     -2.067998      4.931051
  H      -0.029940     -3.073185      5.686207
  H      -0.833249     -3.506999      4.160539
  H      -2.850191     -3.489020      7.279957
  H      -2.636475     -5.194740      7.649092
  H      -0.640448     -2.932527      8.157307
  H      -1.443343     -3.964607      9.334957
  H       0.441671     -5.322576      9.269872
  H       1.099031     -4.410275      7.913445
  H      -0.892178     -6.729693      7.704026
  H       0.813306     -6.767297      7.258184
  H      -0.621719     -6.437405      5.241063
  H       0.489746     -5.108625      5.499537
  N      -4.356484     -2.809212      4.514748
  H      -4.739396     -2.625235      5.458260
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.292680010111
  N      -3.161984     -4.012841      1.851899
  C      -2.376121     -5.077308      1.210727
  C      -2.109409     -6.241671      2.142693
  N      -3.300303     -6.550619      2.944738
  C      -4.483968     -7.006490      2.206900
  C      -5.719502     -6.732127      3.050993
  N      -5.725845     -5.338410      3.498630
  Mo     -3.949933     -4.375512      3.650290
  N      -2.713107     -5.104499      5.055895
  C      -3.111486     -6.474276      5.381866
  C      -2.976467     -7.363811      4.135064
  H      -4.159194     -6.508181      5.728593
  H      -2.507102     -6.889946      6.203562
  H      -3.646552     -8.234432      4.194669
  H      -1.949434     -7.746074      4.037797
  H      -6.597090     -6.964570      2.425657
  H      -5.750765     -7.443115      3.904153
  H      -4.547175     -6.421481      1.278894
  H      -4.420426     -8.078322      1.938814
  H      -1.396370     -4.701985      0.866125
  H      -2.892480     -5.443805      0.306609
  H      -1.325829     -5.963890      2.859863
  H      -1.753406     -7.119539      1.567032
  C      -1.507323      2.428291      4.073887
  C      -2.495438      2.853127      2.989552
  C      -3.937550      2.477857      3.302455
  O      -4.110538      1.047235      3.429852
  C      -4.259578      0.373969      2.243150
  O      -4.354240      0.932452      1.149749
  N      -4.282470     -0.960698      2.464154
  C      -4.479476     -1.897080      1.390856
  C      -3.279560     -2.801973      0.969288
  C      -3.593985     -3.210569     -0.514696
  C      -2.372083     -3.199808     -1.435254
  C      -1.738849     -1.797057     -1.506626
  C      -1.813034     -1.048057     -0.156123
  C      -1.955169     -2.011086      1.025371
  C      -9.102923      0.608187      9.825006
  C      -9.295355     -0.747037      9.144509
  C      -8.032710     -1.186831      8.430786
  O      -8.299226     -2.465640      7.802221
  C      -7.248087     -2.996282      7.113470
  O      -6.145237     -2.460355      7.025258
  N      -7.600642     -4.187395      6.559460
  C      -6.693416     -4.934316      5.712134
  C      -6.965958     -4.846369      4.178473
  C      -8.209788     -5.713089      3.869695
  C      -8.828611     -5.386279      2.510803
  C      -9.423382     -3.958846      2.513575
  C      -8.774582     -3.086733      3.601349
  C      -7.280600     -3.388122      3.731856
  C      -3.863626      2.653490      8.419720
  C      -3.884732      1.470781      7.453416
  C      -2.528488      0.797175      7.363963
  O      -2.642023     -0.265070      6.397226
  C      -1.555082     -1.090567      6.288737
  O      -0.521810     -0.952133      6.939807
  N      -1.814754     -2.047373      5.362066
  C      -1.031430     -3.249029      5.228871
  C      -1.602080     -4.553491      5.866942
  C      -2.105076     -4.300724      7.304905
  C      -1.005521     -3.950553      8.318215
  C       0.213131     -4.905188      8.238896
  C      -0.036236     -6.074925      7.285393
  C      -0.397404     -5.565240      5.888591
  H      -1.731752      2.926908      5.029429
  H      -0.475347      2.685068      3.795962
  H      -1.552439      1.344046      4.246928
  H      -2.224146      2.406720      2.020563
  H      -2.463686      3.947178      2.850134
  H      -4.619189      2.856077      2.527986
  H      -4.242565      2.874683      4.282044
  H      -4.281345     -1.355540      3.422902
  H      -4.773225     -1.295455      0.523235
  H      -5.323717     -2.566340      1.628745
  H      -4.109178     -4.181804     -0.536739
  H      -4.318563     -2.490291     -0.923586
  H      -2.667139     -3.531375     -2.443099
  H      -1.624261     -3.927199     -1.086108
  H      -0.691397     -1.893132     -1.833339
  H      -2.249414     -1.201929     -2.280084
  H      -2.668664     -0.356008     -0.149878
  H      -0.918747     -0.422116     -0.017504
  H      -1.108458     -2.716051      1.030564
  H      -1.916811     -1.471718      1.982920
  H      -8.845814      1.388709      9.093500
  H      -8.293844      0.568908     10.569899
  H     -10.019521      0.922452     10.342024
  H     -10.120443     -0.694371      8.416168
  H      -9.572961     -1.510526      9.888658
  H      -7.191034     -1.299526      9.131503
  H      -7.732397     -0.462660      7.657615
  H      -8.550149     -4.508126      6.715915
  H      -6.705620     -5.995353      6.012125
  H      -5.692973     -4.536524      5.919282
  H      -7.972608     -6.780712      3.968706
  H      -8.959006     -5.511532      4.653927
  H      -9.597704     -6.128544      2.250648
  H      -8.048357     -5.462755      1.736391
  H      -9.264243     -3.493054      1.528526
  H     -10.513008     -3.998608      2.666119
  H      -9.275462     -3.241337      4.569848
  H      -8.911832     -2.021327      3.361699
  H      -6.793452     -2.671023      4.401516
  H      -6.813644     -3.248190      2.745602
  H      -4.851929      3.129774      8.483104
  H      -3.142392      3.419507      8.096654
  H      -3.578858      2.335714      9.434490
  H      -4.631818      0.725869      7.770923
  H      -4.181749      1.803382      6.446770
  H      -2.220888      0.375856      8.334173
  H      -1.747368      1.505209      7.042288
  H      -2.759023     -2.054691      4.947214
  H      -0.056446     -3.038308      5.686105
  H      -0.862093     -3.459438      4.157963
  H      -2.870061     -3.510330      7.277964
  H      -2.624467     -5.214175      7.635627
  H      -0.674176     -2.916277      8.157615
  H      -1.448500     -3.981334      9.325687
  H       0.476149     -5.282853      9.238407
  H       1.094789     -4.350691      7.877323
  H      -0.845164     -6.714137      7.678743
  H       0.857780     -6.715438      7.221654
  H      -0.604846     -6.410061      5.217651
  H       0.490034     -5.065223      5.466559
  N      -4.369133     -2.820163      4.493662
  H      -4.760325     -2.632876      5.433580
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.292768607649
  N      -3.152086     -4.013618      1.835109
  C      -2.370050     -5.079994      1.193573
  C      -2.103917     -6.243398      2.126469
  N      -3.294243     -6.548440      2.931264
  C      -4.481502     -7.000501      2.197223
  C      -5.714091     -6.723229      3.044568
  N      -5.714641     -5.331477      3.499096
  Mo     -3.935649     -4.372492      3.637388
  N      -2.707590     -5.107143      5.048622
  C      -3.109363     -6.477997      5.369732
  C      -2.970271     -7.362757      4.121002
  H      -4.157763     -6.512523      5.714416
  H      -2.506704     -6.897291      6.190755
  H      -3.636209     -8.236907      4.176116
  H      -1.941009     -7.739168      4.025140
  H      -6.593131     -6.948400      2.418599
  H      -5.748417     -7.438320      3.894012
  H      -4.546570     -6.415854      1.269075
  H      -4.421699     -8.072563      1.929230
  H      -1.391039     -4.707043      0.844058
  H      -2.891266     -5.447229      0.291969
  H      -1.319391     -5.966457      2.843082
  H      -1.750197     -7.122654      1.551610
  C      -1.505651      2.439733      4.061796
  C      -2.497240      2.870239      2.982866
  C      -3.937349      2.483183      3.291670
  O      -4.101493      1.050751      3.409813
  C      -4.241682      0.380498      2.219796
  O      -4.338186      0.941463      1.127843
  N      -4.258962     -0.954641      2.438591
  C      -4.464743     -1.892605      1.367905
  C      -3.272161     -2.807817      0.946470
  C      -3.597739     -3.229655     -0.531436
  C      -2.383177     -3.228150     -1.461711
  C      -1.747828     -1.827673     -1.549239
  C      -1.803019     -1.069894     -0.202620
  C      -1.942759     -2.023688      0.986490
  C      -9.059515      0.572419      9.880391
  C      -9.265935     -0.767717      9.174866
  C      -8.004475     -1.210416      8.460998
  O      -8.281627     -2.476147      7.809911
  C      -7.227699     -3.015084      7.131790
  O      -6.115668     -2.494763      7.069115
  N      -7.586845     -4.198300      6.565211
  C      -6.685014     -4.946130      5.712191
  C      -6.954770     -4.840481      4.179159
  C      -8.202223     -5.698989      3.857382
  C      -8.819503     -5.350710      2.503195
  C      -9.413505     -3.923658      2.528209
  C      -8.755230     -3.064194      3.620764
  C      -7.263269     -3.377027      3.745984
  C      -3.911088      2.679713      8.397134
  C      -3.918627      1.489571      7.439486
  C      -2.558828      0.820184      7.367895
  O      -2.660467     -0.253309      6.412399
  C      -1.577134     -1.087438      6.329941
  O      -0.551096     -0.946208      6.992129
  N      -1.826301     -2.047064      5.404212
  C      -1.035624     -3.243851      5.270847
  C      -1.612994     -4.556843      5.883372
  C      -2.137738     -4.316621      7.315710
  C      -1.053773     -3.964932      8.345376
  C       0.176971     -4.904126      8.270388
  C      -0.052069     -6.073777      7.311771
  C      -0.404559     -5.564082      5.912584
  H      -1.732051      2.925759      5.023572
  H      -0.475452      2.705985      3.786077
  H      -1.543358      1.353402      4.221848
  H      -2.223691      2.435724      2.008893
  H      -2.471940      3.965680      2.854698
  H      -4.620320      2.862005      2.518847
  H      -4.246490      2.871757      4.273328
  H      -4.264577     -1.349616      3.397122
  H      -4.755181     -1.291348      0.498902
  H      -5.313725     -2.554715      1.609850
  H      -4.111092     -4.202038     -0.540274
  H      -4.326851     -2.514718     -0.941379
  H      -2.687593     -3.566096     -2.464770
  H      -1.634369     -3.955568     -1.113872
  H      -0.705073     -1.928002     -1.889157
  H      -2.267494     -1.236619     -2.319807
  H      -2.652159     -0.369996     -0.192737
  H      -0.901570     -0.451775     -0.076151
  H      -1.100409     -2.733932      0.992347
  H      -1.895681     -1.477060      1.939701
  H      -8.791390      1.363167      9.163690
  H      -8.253023      0.509859     10.626479
  H      -9.973675      0.888146     10.401100
  H     -10.085797     -0.691002      8.443190
  H      -9.557361     -1.540652      9.903491
  H      -7.167939     -1.344272      9.164495
  H      -7.691915     -0.476702      7.701471
  H      -8.544525     -4.503330      6.702541
  H      -6.709601     -6.010156      6.000097
  H      -5.680089     -4.563313      5.926592
  H      -7.968608     -6.768673      3.942160
  H      -8.951210     -5.505885      4.643874
  H      -9.589536     -6.087795      2.230933
  H      -8.039492     -5.415988      1.727399
  H      -9.266059     -3.446170      1.546983
  H     -10.501377     -3.966753      2.692357
  H      -9.256155     -3.223265      4.588358
  H      -8.885565     -1.995917      3.390255
  H      -6.767752     -2.667613      4.418428
  H      -6.798270     -3.233999      2.759772
  H      -4.901696      3.152630      8.448161
  H      -3.190046      3.446174      8.074112
  H      -3.633961      2.370872      9.416618
  H      -4.665793      0.743659      7.755480
  H      -4.207586      1.814160      6.427592
  H      -2.257704      0.410792      8.345115
  H      -1.777732      1.527721      7.045004
  H      -2.762140     -2.053883      4.971134
  H      -0.070597     -3.036738      5.750323
  H      -0.843056     -3.440175      4.200981
  H      -2.904632     -3.528932      7.282997
  H      -2.657426     -5.233264      7.635833
  H      -0.732051     -2.925261      8.200265
  H      -1.508200     -4.012295      9.346944
  H       0.438866     -5.281086      9.270484
  H       1.053859     -4.337113      7.915811
  H      -0.859351     -6.721311      7.695293
  H       0.848327     -6.705974      7.255127
  H      -0.604963     -6.408680      5.239355
  H       0.484122     -5.060727      5.496996
  N      -4.355338     -2.819522      4.481341
  H      -4.750585     -2.627184      5.418898
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.292849851493
  N      -3.149462     -4.016502      1.815092
  C      -2.368592     -5.080554      1.169376
  C      -2.094823     -6.243187      2.100967
  N      -3.280030     -6.550907      2.912560
  C      -4.470932     -7.006424      2.186614
  C      -5.698691     -6.732128      3.042110
  N      -5.698623     -5.341151      3.498252
  Mo     -3.922158     -4.377770      3.621858
  N      -2.695856     -5.111811      5.035741
  C      -3.091866     -6.486010      5.352646
  C      -2.948600     -7.365041      4.100603
  H      -4.139315     -6.527203      5.699841
  H      -2.485042     -6.906083      6.170012
  H      -3.607284     -8.244853      4.153498
  H      -1.916345     -7.732339      4.002652
  H      -6.580593     -6.956779      2.419820
  H      -5.727923     -7.448923      3.890061
  H      -4.544611     -6.423900      1.257785
  H      -4.410157     -8.078786      1.920043
  H      -1.392519     -4.705667      0.813730
  H      -2.894663     -5.448997      0.270619
  H      -1.308012     -5.964560      2.814531
  H      -1.741950     -7.121496      1.524266
  C      -1.512489      2.375255      4.123634
  C      -2.518443      2.838270      3.071775
  C      -3.954130      2.437902      3.384371
  O      -4.110509      1.002494      3.466089
  C      -4.244176      0.358759      2.260285
  O      -4.345835      0.942430      1.181088
  N      -4.257878     -0.980327      2.452115
  C      -4.472046     -1.900769      1.367904
  C      -3.282008     -2.810597      0.929133
  C      -3.623524     -3.230812     -0.545402
  C      -2.421187     -3.220867     -1.491463
  C      -1.794757     -1.816985     -1.583696
  C      -1.834179     -1.063615     -0.234149
  C      -1.955112     -2.020649      0.954368
  C      -8.870171      0.743060      9.743132
  C      -9.114859     -0.614260      9.084794
  C      -7.874768     -1.102725      8.363605
  O      -8.185097     -2.382990      7.757666
  C      -7.146704     -2.960857      7.088455
  O      -6.028590     -2.458018      6.997257
  N      -7.526324     -4.156107      6.562332
  C      -6.646575     -4.927013      5.708107
  C      -6.936941     -4.847817      4.177751
  C      -8.182252     -5.718250      3.878504
  C      -8.814459     -5.389201      2.526281
  C      -9.425266     -3.969949      2.544535
  C      -8.755163     -3.088435      3.612400
  C      -7.260701     -3.393076      3.724604
  C      -4.086309      2.589636      8.475819
  C      -4.045449      1.421831      7.491657
  C      -2.669995      0.783111      7.436926
  O      -2.729313     -0.274358      6.460202
  C      -1.631911     -1.091628      6.385823
  O      -0.621995     -0.949557      7.072475
  N      -1.855149     -2.044163      5.447149
  C      -1.047484     -3.228153      5.303734
  C      -1.615940     -4.557855      5.887646
  C      -2.154043     -4.343057      7.318986
  C      -1.081662     -3.985099      8.359023
  C       0.170623     -4.894143      8.272972
  C      -0.034071     -6.061735      7.306734
  C      -0.394698     -5.549886      5.910169
  H      -1.729792      2.826029      5.104805
  H      -0.486657      2.656278      3.845978
  H      -1.542927      1.283655      4.244951
  H      -2.255766      2.436189      2.080573
  H      -2.496655      3.937077      2.978521
  H      -4.645518      2.833399      2.627789
  H      -4.256326      2.799373      4.378486
  H      -4.265923     -1.391938      3.402855
  H      -4.766671     -1.287246      0.508764
  H      -5.320004     -2.565238      1.605930
  H      -4.130815     -4.206556     -0.549567
  H      -4.361926     -2.519205     -0.944559
  H      -2.737869     -3.557145     -2.491300
  H      -1.664190     -3.945776     -1.156662
  H      -0.756607     -1.910012     -1.939319
  H      -2.329228     -1.226675     -2.344643
  H      -2.685551     -0.366465     -0.210650
  H      -0.932620     -0.443465     -0.118807
  H      -1.110342     -2.727642      0.949183
  H      -1.899439     -1.474983      1.907798
  H      -8.600255      1.505141      8.996341
  H      -8.051586      0.688762     10.476520
  H      -9.768260      1.093256     10.269891
  H      -9.946103     -0.544464      8.365609
  H      -9.407308     -1.358207      9.842543
  H      -7.027830     -1.229581      9.055979
  H      -7.563057     -0.399284      7.575432
  H      -8.487370     -4.443615      6.714036
  H      -6.674080     -5.985763      6.014428
  H      -5.635087     -4.548553      5.898720
  H      -7.940534     -6.785413      3.973779
  H      -8.924782     -5.519853      4.669748
  H      -9.578795     -6.136888      2.266939
  H      -8.040891     -5.452409      1.743688
  H      -9.307688     -3.503881      1.553712
  H     -10.508608     -4.025677      2.735258
  H      -9.244259     -3.232779      4.588484
  H      -8.892509     -2.024821      3.365084
  H      -6.759034     -2.669271      4.376921
  H      -6.809144     -3.265434      2.730505
  H      -5.087989      3.039823      8.513905
  H      -3.375358      3.378720      8.186409
  H      -3.825997      2.264202      9.494545
  H      -4.782601      0.652296      7.773159
  H      -4.318887      1.763841      6.480737
  H      -2.380708      0.362521      8.412747
  H      -1.897698      1.512681      7.143655
  H      -2.781771     -2.057238      4.995679
  H      -0.092246     -3.019275      5.801854
  H      -0.835239     -3.403054      4.233803
  H      -2.931433     -3.565083      7.289821
  H      -2.662564     -5.269643      7.627237
  H      -0.783178     -2.935906      8.234135
  H      -1.538701     -4.061178      9.357361
  H       0.444666     -5.271533      9.269585
  H       1.032611     -4.303496      7.919932
  H      -0.829560     -6.726994      7.684706
  H       0.878472     -6.676061      7.247390
  H      -0.586266     -6.393445      5.233207
  H       0.486988     -5.033649      5.495240
  N      -4.351713     -2.830284      4.467720
  H      -4.752728     -2.638206      5.403282
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.292936728651
  N      -3.156885     -4.016960      1.812310
  C      -2.372984     -5.081250      1.169969
  C      -2.097745     -6.241335      2.104542
  N      -3.282374     -6.547397      2.917437
  C      -4.472993     -7.006347      2.193382
  C      -5.700663     -6.732578      3.049244
  N      -5.701576     -5.341302      3.505232
  Mo     -3.926185     -4.375012      3.621381
  N      -2.697475     -5.103790      5.036653
  C      -3.090348     -6.477837      5.357976
  C      -2.949116     -7.358742      4.107257
  H      -4.135996     -6.519895      5.709950
  H      -2.478911     -6.895857      6.173087
  H      -3.607116     -8.239022      4.162876
  H      -1.916660     -7.725612      4.008848
  H      -6.582786     -6.957822      2.427412
  H      -5.729083     -7.448619      3.897846
  H      -4.548246     -6.426607      1.262927
  H      -4.410606     -8.079405      1.929846
  H      -1.396805     -4.705584      0.815246
  H      -2.896453     -5.453502      0.271643
  H      -1.310650     -5.960630      2.817056
  H      -1.744902     -7.121271      1.530237
  C      -1.487791      2.323919      4.148675
  C      -2.459628      2.807668      3.074504
  C      -3.910195      2.442075      3.358080
  O      -4.100062      1.011461      3.445611
  C      -4.232793      0.364599      2.241719
  O      -4.314601      0.944374      1.158805
  N      -4.256168     -0.973220      2.439543
  C      -4.474134     -1.896598      1.359420
  C      -3.286708     -2.809956      0.925285
  C      -3.627827     -3.227189     -0.549519
  C      -2.423170     -3.219438     -1.492446
  C      -1.796546     -1.815554     -1.584813
  C      -1.840294     -1.061707     -0.235454
  C      -1.960320     -2.019683      0.952024
  C      -8.896080      0.734064      9.747181
  C      -9.141320     -0.621188      9.084489
  C      -7.896266     -1.114120      8.374767
  O      -8.204844     -2.392719      7.764517
  C      -7.162516     -2.971227      7.101234
  O      -6.042682     -2.470273      7.019243
  N      -7.539260     -4.165203      6.570598
  C      -6.656008     -4.932260      5.715882
  C      -6.941593     -4.849387      4.184420
  C      -8.184186     -5.720124      3.879709
  C      -8.810958     -5.388637      2.525812
  C      -9.427326     -3.972161      2.547610
  C      -8.760840     -3.090911      3.618030
  C      -7.266631     -3.393425      3.734293
  C      -4.093741      2.587545      8.489783
  C      -4.059034      1.415785      7.510527
  C      -2.676016      0.796908      7.424942
  O      -2.743185     -0.266977      6.456606
  C      -1.639788     -1.075123      6.372820
  O      -0.627153     -0.926269      7.053636
  N      -1.864850     -2.033224      5.440320
  C      -1.053598     -3.215003      5.296639
  C      -1.615220     -4.547341      5.883038
  C      -2.145979     -4.336625      7.317510
  C      -1.069261     -3.977541      8.353229
  C       0.189113     -4.876554      8.253695
  C      -0.016894     -6.045892      7.289774
  C      -0.391992     -5.537231      5.895953
  H      -1.719093      2.777676      5.124943
  H      -0.450712      2.584791      3.894865
  H      -1.542605      1.232810      4.268629
  H      -2.185156      2.397068      2.090429
  H      -2.410375      3.905667      2.979542
  H      -4.576193      2.848438      2.584423
  H      -4.224898      2.816577      4.343283
  H      -4.270618     -1.379898      3.392842
  H      -4.765412     -1.285739      0.497078
  H      -5.324199     -2.557587      1.599044
  H      -4.138779     -4.201084     -0.555534
  H      -4.362874     -2.512131     -0.949244
  H      -2.736488     -3.557862     -2.492558
  H      -1.668100     -3.943226     -1.152477
  H      -0.757472     -1.908585     -1.937389
  H      -2.329074     -1.226219     -2.347671
  H      -2.693724     -0.366996     -0.213306
  H      -0.940880     -0.438757     -0.118338
  H      -1.115211     -2.726208      0.945296
  H      -1.904893     -1.474623      1.906027
  H      -8.614307      1.495674      9.004428
  H      -8.085292      0.674390     10.488865
  H      -9.797743      1.088461     10.264984
  H      -9.965390     -0.545907      8.357318
  H      -9.445078     -1.364919      9.838227
  H      -7.056342     -1.243882      9.074706
  H      -7.574421     -0.411623      7.589971
  H      -8.501392     -4.453038      6.715582
  H      -6.682902     -5.991739      6.020167
  H      -5.645710     -4.552540      5.908500
  H      -7.942141     -6.787170      3.974028
  H      -8.929274     -5.522676      4.668735
  H      -9.571047     -6.138157      2.259572
  H      -8.033426     -5.445389      1.746991
  H      -9.312357     -3.503497      1.558049
  H     -10.509952     -4.033013      2.738939
  H      -9.252925     -3.236972      4.592393
  H      -8.898306     -2.027162      3.371625
  H      -6.769802     -2.670718      4.390968
  H      -6.810909     -3.260397      2.742544
  H      -5.101343      3.022003      8.550665
  H      -3.402983      3.386290      8.179292
  H      -3.803211      2.271297      9.503245
  H      -4.777080      0.636852      7.813696
  H      -4.362744      1.748188      6.505454
  H      -2.356765      0.387697      8.396350
  H      -1.921687      1.535476      7.107528
  H      -2.793157     -2.051640      4.991518
  H      -0.097394     -3.001344      5.791164
  H      -0.843949     -3.389834      4.226370
  H      -2.925857     -3.560741      7.293118
  H      -2.650321     -5.265166      7.627053
  H      -0.779780     -2.925200      8.234073
  H      -1.519279     -4.064032      9.354164
  H       0.476560     -5.251623      9.247378
  H       1.042625     -4.279043      7.892105
  H      -0.805718     -6.714933      7.674880
  H       0.898304     -6.655500      7.223440
  H      -0.589434     -6.382314      5.222451
  H       0.484620     -5.020717      5.470709
  N      -4.358904     -2.826816      4.464446
  H      -4.755626     -2.633320      5.401707
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293010502452
  N      -3.161332     -4.017312      1.814733
  C      -2.380170     -5.082200      1.169760
  C      -2.102181     -6.242861      2.102810
  N      -3.284265     -6.548187      2.919069
  C      -4.475832     -7.007104      2.196839
  C      -5.702893     -6.734391      3.054085
  N      -5.702275     -5.344091      3.513811
  Mo     -3.926443     -4.377823      3.625832
  N      -2.695278     -5.106431      5.039700
  C      -3.083677     -6.481690      5.360256
  C      -2.948264     -7.360681      4.107404
  H      -4.126637     -6.525976      5.719529
  H      -2.465339     -6.900771      6.169822
  H      -3.607381     -8.240011      4.164592
  H      -1.916784     -7.729319      4.005100
  H      -6.585238     -6.957095      2.431830
  H      -5.731520     -7.452220      3.901229
  H      -4.552147     -6.427511      1.266441
  H      -4.413436     -8.080229      1.933307
  H      -1.404249     -4.707311      0.813441
  H      -2.905249     -5.453988      0.272368
  H      -1.312112     -5.963377      2.812446
  H      -1.752595     -7.122958      1.526697
  C      -1.493142      2.337307      4.135332
  C      -2.470171      2.819563      3.065623
  C      -3.918339      2.449727      3.354885
  O      -4.104179      1.018859      3.446252
  C      -4.235847      0.369600      2.243526
  O      -4.320065      0.947792      1.160071
  N      -4.253608     -0.968166      2.443022
  C      -4.472514     -1.893230      1.364147
  C      -3.286911     -2.809129      0.928031
  C      -3.629323     -3.226730     -0.546106
  C      -2.421877     -3.234412     -1.485346
  C      -1.785518     -1.835341     -1.584197
  C      -1.833178     -1.072335     -0.240100
  C      -1.957969     -2.023078      0.953190
  C      -8.881886      0.765711      9.720291
  C      -9.138868     -0.588157      9.059230
  C      -7.890945     -1.103266      8.370679
  O      -8.208417     -2.379853      7.760501
  C      -7.166127     -2.970694      7.107736
  O      -6.040208     -2.481495      7.035694
  N      -7.549355     -4.161395      6.574622
  C      -6.666839     -4.933737      5.723404
  C      -6.943431     -4.848703      4.189896
  C      -8.187992     -5.713585      3.880240
  C      -8.805770     -5.379157      2.523064
  C      -9.422002     -3.963038      2.546674
  C      -8.753499     -3.083431      3.618106
  C      -7.260867     -3.391234      3.739018
  C      -4.131196      2.564640      8.512706
  C      -4.085387      1.397671      7.528698
  C      -2.702780      0.776390      7.456854
  O      -2.764631     -0.284217      6.485398
  C      -1.658320     -1.087935      6.400607
  O      -0.644802     -0.933643      7.078659
  N      -1.875395     -2.036725      5.456744
  C      -1.057598     -3.212056      5.299489
  C      -1.608264     -4.551400      5.880281
  C      -2.127894     -4.352664      7.320315
  C      -1.044884     -3.992949      8.349870
  C       0.223833     -4.873793      8.226268
  C       0.017403     -6.043417      7.262756
  C      -0.380957     -5.536249      5.874978
  H      -1.726082      2.784646      5.113938
  H      -0.458459      2.606547      3.880945
  H      -1.540894      1.245682      4.250825
  H      -2.198319      2.411055      2.080117
  H      -2.424030      3.918005      2.972090
  H      -4.588084      2.852517      2.582330
  H      -4.230643      2.825254      4.340471
  H      -4.264416     -1.372296      3.397908
  H      -4.766073     -1.284210      0.501383
  H      -5.321526     -2.554132      1.607043
  H      -4.151151     -4.195044     -0.550254
  H      -4.354870     -2.504311     -0.950085
  H      -2.733520     -3.578107     -2.484135
  H      -1.673443     -3.960458     -1.136167
  H      -0.744666     -1.937367     -1.929229
  H      -2.309313     -1.247861     -2.354568
  H      -2.686010     -0.376863     -0.225311
  H      -0.933809     -0.449151     -0.124952
  H      -1.115358     -2.732569      0.949451
  H      -1.900798     -1.473753      1.904440
  H      -8.575110      1.519266      8.979257
  H      -8.084408      0.695972     10.475476
  H      -9.786031      1.137280     10.221505
  H      -9.950342     -0.502281      8.319104
  H      -9.466637     -1.323862      9.810838
  H      -7.063466     -1.241404      9.083558
  H      -7.546803     -0.409412      7.587759
  H      -8.515127     -4.440815      6.710712
  H      -6.702301     -5.992953      6.027922
  H      -5.655196     -4.560186      5.919112
  H      -7.952079     -6.781602      3.976838
  H      -8.935939     -5.510542      4.665510
  H      -9.563969     -6.127703      2.248989
  H      -8.022748     -5.432750      1.749554
  H      -9.308912     -3.493838      1.557053
  H     -10.504410     -4.024080      2.740178
  H      -9.248952     -3.226365      4.591514
  H      -8.885438     -2.019307      3.370658
  H      -6.765393     -2.670891      4.398791
  H      -6.799554     -3.257730      2.749250
  H      -5.139477      2.999069      8.563206
  H      -3.436597      3.364739      8.214883
  H      -3.853598      2.243618      9.528303
  H      -4.807875      0.618299      7.819379
  H      -4.376497      1.734720      6.521276
  H      -2.393944      0.365152      8.430855
  H      -1.943265      1.513330      7.148193
  H      -2.804595     -2.057718      5.009171
  H      -0.099531     -2.996192      5.789651
  H      -0.853382     -3.377334      4.226657
  H      -2.913096     -3.581739      7.306386
  H      -2.623587     -5.286291      7.628528
  H      -0.770580     -2.935228      8.242599
  H      -1.483501     -4.099018      9.354253
  H       0.532903     -5.247352      9.214048
  H       1.062898     -4.263437      7.852639
  H      -0.759563     -6.720789      7.657322
  H       0.937571     -6.643890      7.183454
  H      -0.585705     -6.382130      5.204630
  H       0.486807     -5.016380      5.435826
  N      -4.362881     -2.832205      4.472210
  H      -4.756700     -2.643422      5.411826
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293115362268
  N      -3.169138     -4.016028      1.803683
  C      -2.392454     -5.081212      1.153978
  C      -2.104753     -6.239600      2.087107
  N      -3.279943     -6.546166      2.912933
  C      -4.474452     -7.011003      2.199501
  C      -5.697142     -6.741182      3.063718
  N      -5.697677     -5.350551      3.521874
  Mo     -3.924920     -4.377919      3.619431
  N      -2.690122     -5.099865      5.034088
  C      -3.068243     -6.478257      5.354431
  C      -2.934024     -7.355707      4.100389
  H      -4.108393     -6.529168      5.720972
  H      -2.441334     -6.895097      6.158832
  H      -3.587317     -8.239202      4.160474
  H      -1.900816     -7.718030      3.993591
  H      -6.582113     -6.967306      2.446612
  H      -5.718543     -7.458243      3.911693
  H      -4.558704     -6.434608      1.267865
  H      -4.409799     -8.084764      1.938866
  H      -1.419508     -4.706373      0.789643
  H      -2.923855     -5.454680      0.260731
  H      -1.309829     -5.956900      2.789998
  H      -1.757773     -7.119930      1.509724
  C      -1.442646      2.260946      4.176408
  C      -2.415280      2.782751      3.121189
  C      -3.868349      2.429812      3.407045
  O      -4.074957      1.000741      3.477748
  C      -4.209854      0.368190      2.266344
  O      -4.288647      0.960570      1.190271
  N      -4.241297     -0.971556      2.450746
  C      -4.472291     -1.884449      1.364209
  C      -3.296738     -2.807962      0.917927
  C      -3.655308     -3.225992     -0.552204
  C      -2.457235     -3.241141     -1.503708
  C      -1.814785     -1.845402     -1.610448
  C      -1.845883     -1.080525     -0.266730
  C      -1.963459     -2.028987      0.929115
  C      -8.820522      0.851702      9.632421
  C      -9.096400     -0.508717      8.992688
  C      -7.849614     -1.061182      8.332180
  O      -8.182831     -2.341541      7.737578
  C      -7.143604     -2.955999      7.102542
  O      -6.010644     -2.482227      7.033849
  N      -7.537658     -4.147498      6.578832
  C      -6.661822     -4.931793      5.731554
  C      -6.939567     -4.855345      4.197091
  C      -8.181250     -5.726491      3.894070
  C      -8.803237     -5.397496      2.537484
  C      -9.434367     -3.988636      2.565985
  C      -8.758221     -3.098984      3.625225
  C      -7.263878     -3.401939      3.737699
  C      -4.248894      2.508916      8.569529
  C      -4.176526      1.355223      7.571544
  C      -2.782624      0.759568      7.497984
  O      -2.823258     -0.292935      6.517217
  C      -1.705505     -1.080594      6.431086
  O      -0.696400     -0.917217      7.113555
  N      -1.906619     -2.023849      5.478676
  C      -1.074130     -3.186618      5.307771
  C      -1.605765     -4.539600      5.874828
  C      -2.119651     -4.361763      7.319572
  C      -1.036967     -3.993488      8.347310
  C       0.253685     -4.836130      8.195647
  C       0.061197     -6.008579      7.233197
  C      -0.366174     -5.508869      5.851319
  H      -1.668483      2.685496      5.166838
  H      -0.405150      2.524350      3.927314
  H      -1.503492      1.167366      4.263595
  H      -2.152994      2.392213      2.125803
  H      -2.351447      3.882123      3.052077
  H      -4.533260      2.853812      2.641511
  H      -4.173995      2.794936      4.398730
  H      -4.259060     -1.383526      3.402339
  H      -4.761802     -1.265780      0.506958
  H      -5.327563     -2.538570      1.603872
  H      -4.182035     -4.191673     -0.549261
  H      -4.380788     -2.500168     -0.950059
  H      -2.780428     -3.584878     -2.498800
  H      -1.708845     -3.970321     -1.160791
  H      -0.777652     -1.952941     -1.965001
  H      -2.342628     -1.255992     -2.376622
  H      -2.695179     -0.381063     -0.244697
  H      -0.942697     -0.461177     -0.161114
  H      -1.124617     -2.742913      0.916838
  H      -1.893545     -1.478798      1.878891
  H      -8.485062      1.583864      8.882418
  H      -8.037083      0.779756     10.401952
  H      -9.724267      1.252435     10.111280
  H      -9.895055     -0.419628      8.239129
  H      -9.450649     -1.223379      9.752547
  H      -7.035285     -1.203318      9.059400
  H      -7.479942     -0.387901      7.542944
  H      -8.508899     -4.411845      6.705833
  H      -6.704628     -5.988720      6.042863
  H      -5.647130     -4.564439      5.922158
  H      -7.941033     -6.793191      3.993825
  H      -8.927927     -5.523075      4.680549
  H      -9.553282     -6.153484      2.261139
  H      -8.019477     -5.439789      1.763997
  H      -9.343311     -3.521851      1.573015
  H     -10.512521     -4.061519      2.778179
  H      -9.246128     -3.234887      4.603369
  H      -8.893906     -2.037007      3.370620
  H      -6.766342     -2.675012      4.388726
  H      -6.809050     -3.273800      2.744153
  H      -5.265739      2.923067      8.620609
  H      -3.568756      3.326084      8.284869
  H      -3.969955      2.180984      9.582531
  H      -4.885322      0.558842      7.849808
  H      -4.470045      1.699137      6.567019
  H      -2.468710      0.345825      8.469292
  H      -2.035374      1.512196      7.196820
  H      -2.831746     -2.049985      5.024056
  H      -0.118066     -2.964606      5.799360
  H      -0.868551     -3.336838      4.232910
  H      -2.916999     -3.603369      7.316101
  H      -2.598570     -5.305431      7.622997
  H      -0.792332     -2.926772      8.260438
  H      -1.463794     -4.132500      9.352791
  H       0.592707     -5.202727      9.176191
  H       1.067346     -4.200572      7.807740
  H      -0.695778     -6.703172      7.636969
  H       0.993157     -6.588763      7.141317
  H      -0.571760     -6.358938      5.186743
  H       0.487160     -4.979301      5.395641
  N      -4.372106     -2.835797      4.464834
  H      -4.764787     -2.647509      5.405289
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293175291465
  N      -3.185476     -4.010941      1.796962
  C      -2.414548     -5.075376      1.139071
  C      -2.111051     -6.230849      2.071465
  N      -3.275092     -6.540631      2.911963
  C      -4.472577     -7.018134      2.211646
  C      -5.689342     -6.754346      3.085742
  N      -5.695566     -5.361497      3.536631
  Mo     -3.929434     -4.377520      3.617854
  N      -2.684877     -5.085538      5.032582
  C      -3.043967     -6.469267      5.353136
  C      -2.912613     -7.345259      4.097656
  H      -4.078968     -6.531701      5.732490
  H      -2.402256     -6.881140      6.149004
  H      -3.557040     -8.234768      4.163248
  H      -1.877190     -7.698517      3.982901
  H      -6.577440     -6.990431      2.477266
  H      -5.697632     -7.467478      3.937193
  H      -4.569880     -6.447549      1.277790
  H      -4.401636     -8.092791      1.956159
  H      -1.446399     -4.699371      0.763877
  H      -2.954597     -5.450440      0.251447
  H      -1.308394     -5.942818      2.763274
  H      -1.767832     -7.111203      1.491840
  C      -1.337384      2.115492      4.248567
  C      -2.300617      2.704153      3.219587
  C      -3.762906      2.390762      3.505485
  O      -4.014594      0.967841      3.543121
  C      -4.163462      0.364194      2.318573
  O      -4.232409      0.980186      1.255259
  N      -4.225585     -0.977926      2.477810
  C      -4.478687     -1.868571      1.378380
  C      -3.320366     -2.802935      0.913383
  C      -3.708211     -3.219800     -0.549747
  C      -2.528521     -3.240273     -1.524888
  C      -1.879908     -1.847906     -1.642339
  C      -1.883445     -1.083599     -0.297784
  C      -1.982731     -2.031455      0.900056
  C      -8.741523      0.977598      9.491621
  C      -9.046427     -0.392454      8.886399
  C      -7.803202     -1.000243      8.270644
  O      -8.157955     -2.287628      7.702636
  C      -7.124312     -2.932608      7.090111
  O      -5.982161     -2.480204      7.026246
  N      -7.532271     -4.125967      6.580753
  C      -6.662802     -4.928070      5.743612
  C      -6.940283     -4.867410      4.207429
  C      -8.175600     -5.749736      3.910962
  C      -8.792886     -5.436450      2.548137
  C      -9.443524     -4.036915      2.568939
  C      -8.771012     -3.129241      3.616446
  C      -7.274238     -3.420378      3.734476
  C      -4.424346      2.422690      8.639974
  C      -4.313251      1.284210      7.628005
  C      -2.898548      0.741389      7.538280
  O      -2.908635     -0.304850      6.550787
  C      -1.770959     -1.062948      6.459312
  O      -0.767154     -0.883057      7.145311
  N      -1.950406     -2.001752      5.498863
  C      -1.097356     -3.146721      5.311269
  C      -1.598636     -4.516468      5.865720
  C      -2.094113     -4.364936      7.319803
  C      -1.006195     -3.983987      8.338724
  C       0.312534     -4.769065      8.139410
  C       0.134996     -5.947346      7.181897
  C      -0.342606     -5.462929      5.811019
  H      -1.545082      2.508444      5.255902
  H      -0.294424      2.359695      4.002508
  H      -1.427838      1.021336      4.295384
  H      -2.058243      2.339211      2.209474
  H      -2.200324      3.802466      3.186895
  H      -4.418138      2.854123      2.754371
  H      -4.051892      2.740951      4.507720
  H      -4.256056     -1.402294      3.423601
  H      -4.760840     -1.232627      0.531361
  H      -5.345061     -2.510809      1.611714
  H      -4.239736     -4.182782     -0.535238
  H      -4.437199     -2.489808     -0.933344
  H      -2.872095     -3.582207     -2.513697
  H      -1.776782     -3.972893     -1.196416
  H      -0.849438     -1.961202     -2.014417
  H      -2.416820     -1.254288     -2.399035
  H      -2.729296     -0.380698     -0.260750
  H      -0.976672     -0.466817     -0.207758
  H      -1.147365     -2.748912      0.870133
  H      -1.891744     -1.481688      1.847838
  H      -8.362348      1.674196      8.728479
  H      -7.980185      0.904924     10.282874
  H      -9.643121      1.422583      9.933993
  H      -9.825190     -0.301424      8.112734
  H      -9.439881     -1.072252      9.658808
  H      -7.008680     -1.144217      9.019499
  H      -7.396902     -0.360661      7.471556
  H      -8.510317     -4.370297      6.693218
  H      -6.713517     -5.980644      6.067805
  H      -5.645231     -4.565609      5.927438
  H      -7.929953     -6.813944      4.023691
  H      -8.926443     -5.541117      4.692178
  H      -9.529245     -6.203921      2.266512
  H      -8.001017     -5.467412      1.782230
  H      -9.367683     -3.578255      1.570756
  H     -10.518724     -4.123766      2.791774
  H      -9.258376     -3.253883      4.596202
  H      -8.912013     -2.071433      3.347550
  H      -6.785403     -2.683706      4.381480
  H      -6.817026     -3.294529      2.742027
  H      -5.456778      2.795031      8.702214
  H      -3.779323      3.270002      8.361537
  H      -4.126399      2.094156      9.647289
  H      -4.988793      0.458255      7.902662
  H      -4.627232      1.627426      6.629292
  H      -2.560208      0.334062      8.503957
  H      -2.182432      1.522665      7.232904
  H      -2.871730     -2.038749      5.040268
  H      -0.142228     -2.912894      5.799339
  H      -0.895621     -3.281080      4.233444
  H      -2.908152     -3.625185      7.334742
  H      -2.547664     -5.321823      7.619622
  H      -0.805074     -2.906291      8.280940
  H      -1.408095     -4.170203      9.346920
  H       0.700527     -5.121448      9.106982
  H       1.084692     -4.098634      7.725592
  H      -0.589032     -6.665682      7.605018
  H       1.082516     -6.497471      7.066974
  H      -0.552043     -6.321339      5.158754
  H       0.485582     -4.920569      5.324847
  N      -4.392954     -2.839551      4.460434
  H      -4.781249     -2.652942      5.403096
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293202939012
  N      -3.182271     -4.000704      1.812628
  C      -2.409094     -5.064784      1.156692
  C      -2.110541     -6.222421      2.087683
  N      -3.278046     -6.532006      2.922519
  C      -4.472364     -7.007674      2.215348
  C      -5.692080     -6.743837      3.084269
  N      -5.701490     -5.350070      3.532109
  Mo     -3.934796     -4.369339      3.630418
  N      -2.691873     -5.080349      5.046127
  C      -3.055596     -6.463414      5.363388
  C      -2.922256     -7.339397      4.108053
  H      -4.092617     -6.523083      5.737950
  H      -2.419158     -6.877395      6.162488
  H      -3.570225     -8.226433      4.170665
  H      -1.887926     -7.696699      3.996407
  H      -6.577652     -6.982845      2.473451
  H      -5.702326     -7.455245      3.937029
  H      -4.564868     -6.435293      1.282084
  H      -4.401124     -8.081901      1.958398
  H      -1.438775     -4.688621      0.787436
  H      -2.945018     -5.436709      0.265302
  H      -1.309478     -5.936804      2.782299
  H      -1.766745     -7.102092      1.507483
  C      -1.300718      2.150811      4.190991
  C      -2.281015      2.725428      3.169924
  C      -3.738631      2.411875      3.479836
  O      -3.989147      0.988680      3.531678
  C      -4.147999      0.376019      2.312999
  O      -4.223056      0.984975      1.246007
  N      -4.216130     -0.965461      2.480256
  C      -4.472826     -1.858796      1.383886
  C      -3.318998     -2.798702      0.921360
  C      -3.715626     -3.224955     -0.537374
  C      -2.544641     -3.244385     -1.523179
  C      -1.899548     -1.851307     -1.649320
  C      -1.890920     -1.083758     -0.306717
  C      -1.981066     -2.027409      0.895902
  C      -8.891924      0.886925      9.539799
  C      -9.161087     -0.484788      8.921426
  C      -7.900826     -1.058215      8.307860
  O      -8.222626     -2.348615      7.727214
  C      -7.174771     -2.961090      7.105622
  O      -6.043045     -2.483345      7.045934
  N      -7.559342     -4.154944      6.578685
  C      -6.672504     -4.934640      5.739198
  C      -6.948379     -4.863558      4.203773
  C      -8.179374     -5.748349      3.896232
  C      -8.785171     -5.433103      2.528330
  C      -9.434357     -4.032151      2.543273
  C      -8.782730     -3.130162      3.608146
  C      -7.285360     -3.412767      3.744491
  C      -4.291736      2.481817      8.623838
  C      -4.210639      1.329941      7.623784
  C      -2.803351      0.771890      7.515128
  O      -2.838797     -0.282448      6.535207
  C      -1.714327     -1.059333      6.438683
  O      -0.704375     -0.895339      7.119679
  N      -1.915120     -2.004264      5.487312
  C      -1.077920     -3.162295      5.307589
  C      -1.597257     -4.519620      5.874295
  C      -2.090447     -4.348841      7.326970
  C      -0.998495     -3.974255      8.343668
  C       0.309380     -4.778725      8.152247
  C       0.116427     -5.961976      7.203954
  C      -0.353366     -5.481975      5.828802
  H      -1.490373      2.558760      5.196066
  H      -0.261964      2.391067      3.923467
  H      -1.390491      1.057531      4.254895
  H      -2.052390      2.350148      2.160207
  H      -2.184009      3.823390      3.124165
  H      -4.405397      2.868228      2.734740
  H      -4.013757      2.769610      4.483355
  H      -4.248540     -1.383916      3.427950
  H      -4.751029     -1.223169      0.535241
  H      -5.343642     -2.495551      1.616743
  H      -4.242630     -4.190031     -0.513217
  H      -4.451366     -2.500173     -0.917877
  H      -2.896105     -3.589279     -2.508184
  H      -1.787355     -3.974288     -1.200646
  H      -0.872561     -1.964278     -2.031075
  H      -2.444180     -1.259453     -2.401951
  H      -2.735536     -0.379610     -0.265247
  H      -0.983085     -0.467341     -0.226391
  H      -1.145145     -2.743978      0.862276
  H      -1.883118     -1.474150      1.840784
  H      -8.522527      1.597721      8.784975
  H      -8.134952      0.825242     10.336031
  H      -9.806632      1.307934      9.978476
  H      -9.937240     -0.405729      8.143963
  H      -9.543091     -1.179587      9.686114
  H      -7.107393     -1.190702      9.060343
  H      -7.505234     -0.402475      7.516688
  H      -8.532726     -4.419420      6.685906
  H      -6.705425     -5.990459      6.054753
  H      -5.661854     -4.555239      5.928630
  H      -7.932349     -6.812389      4.008769
  H      -8.937398     -5.543629      4.671187
  H      -9.519160     -6.199959      2.238919
  H      -7.985285     -5.463421      1.770681
  H      -9.335363     -3.568196      1.549518
  H     -10.514295     -4.117922      2.741993
  H      -9.281935     -3.265618      4.580270
  H      -8.926574     -2.071008      3.345605
  H      -6.812468     -2.681616      4.409883
  H      -6.815175     -3.268351      2.761484
  H      -5.319059      2.865152      8.700751
  H      -3.643407      3.319287      8.323519
  H      -3.978300      2.162008      9.629242
  H      -4.889230      0.514819      7.921718
  H      -4.539338      1.663838      6.626637
  H      -2.452153      0.368361      8.477537
  H      -2.085858      1.544249      7.191403
  H      -2.840516     -2.033959      5.036530
  H      -0.118828     -2.937535      5.791832
  H      -0.880076     -3.309424      4.230651
  H      -2.895271     -3.599367      7.335559
  H      -2.556543     -5.297630      7.633180
  H      -0.782676     -2.899998      8.276479
  H      -1.403730     -4.146218      9.352794
  H       0.691050     -5.128889      9.123151
  H       1.091534     -4.122723      7.733929
  H      -0.617261     -6.667409      7.632429
  H       1.056716     -6.525449      7.094188
  H      -0.570793     -6.343135      5.182917
  H       0.481711     -4.952850      5.339875
  N      -4.391157     -2.829177      4.475135
  H      -4.772399     -2.645628      5.420757
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293195045030
  N      -3.173040     -4.000182      1.803565
  C      -2.399674     -5.067891      1.153006
  C      -2.104496     -6.222983      2.087099
  N      -3.276610     -6.531823      2.915533
  C      -4.467777     -7.005700      2.202028
  C      -5.691192     -6.741691      3.065517
  N      -5.700327     -5.349687      3.519658
  Mo     -3.933058     -4.367656      3.619773
  N      -2.701556     -5.080802      5.042529
  C      -3.067865     -6.463501      5.358121
  C      -2.926975     -7.338872      4.103559
  H      -4.107269     -6.523050      5.726004
  H      -2.436108     -6.877154      6.160818
  H      -3.574264     -8.226807      4.162459
  H      -1.891426     -7.694570      3.997785
  H      -6.574435     -6.976346      2.449711
  H      -5.707007     -7.456647      3.915222
  H      -4.555596     -6.431932      1.269130
  H      -4.395799     -8.079575      1.943933
  H      -1.429110     -4.693816      0.781800
  H      -2.936015     -5.443980      0.263689
  H      -1.307856     -5.935852      2.786307
  H      -1.756482     -7.103166      1.510191
  C      -1.355648      2.178727      4.155059
  C      -2.324143      2.744551      3.119065
  C      -3.783730      2.429322      3.415776
  O      -4.029039      1.005950      3.478683
  C      -4.168428      0.381481      2.263715
  O      -4.224348      0.980029      1.189659
  N      -4.227316     -0.958680      2.441306
  C      -4.464357     -1.861197      1.348120
  C      -3.302126     -2.801323      0.904941
  C      -3.682865     -3.234421     -0.555576
  C      -2.499978     -3.265653     -1.525857
  C      -1.847890     -1.876351     -1.654302
  C      -1.855985     -1.096790     -0.318928
  C      -1.964255     -2.029439      0.890988
  C      -8.797492      0.860559      9.592743
  C      -9.086407     -0.498323      8.955006
  C      -7.833401     -1.082769      8.336198
  O      -8.175116     -2.360348      7.739612
  C      -7.135764     -2.986960      7.117714
  O      -5.996190     -2.527171      7.062967
  N      -7.540370     -4.168738      6.579863
  C      -6.668654     -4.954159      5.729676
  C      -6.945560     -4.864940      4.195423
  C      -8.183746     -5.739107      3.884687
  C      -8.801813     -5.399923      2.528581
  C      -9.447838     -3.998610      2.574541
  C      -8.770652     -3.110615      3.635035
  C      -7.274605     -3.409823      3.746072
  C      -4.316285      2.507532      8.632140
  C      -4.232452      1.361003      7.626556
  C      -2.837352      0.767150      7.560332
  O      -2.871327     -0.282075      6.575047
  C      -1.751782     -1.066572      6.486110
  O      -0.743696     -0.903666      7.170165
  N      -1.946309     -2.003368      5.525150
  C      -1.102286     -3.154434      5.335232
  C      -1.617267     -4.520999      5.883850
  C      -2.123692     -4.369514      7.334639
  C      -1.042258     -3.995795      8.362796
  C       0.278158     -4.778588      8.165274
  C       0.101919     -5.959266      7.210681
  C      -0.368762     -5.477205      5.836462
  H      -1.556684      2.594498      5.154676
  H      -0.313729      2.415753      3.897462
  H      -1.447862      1.086342      4.225896
  H      -2.084114      2.361070      2.115156
  H      -2.228916      3.842350      3.065531
  H      -4.443351      2.876617      2.658955
  H      -4.070769      2.795085      4.412736
  H      -4.272095     -1.371678      3.391249
  H      -4.734272     -1.232394      0.491517
  H      -5.334346     -2.500345      1.575503
  H      -4.213583     -4.197417     -0.532410
  H      -4.411373     -2.509434     -0.949806
  H      -2.840811     -3.615780     -2.512768
  H      -1.751147     -3.997196     -1.188593
  H      -0.816129     -1.996431     -2.020312
  H      -2.379649     -1.289645     -2.419864
  H      -2.699593     -0.390681     -0.294542
  H      -0.947785     -0.481970     -0.232785
  H      -1.128086     -2.746435      0.877503
  H      -1.880517     -1.467477      1.832750
  H      -8.419606      1.577212      8.847930
  H      -8.040594      0.776169     10.387062
  H      -9.705652      1.287707     10.038949
  H      -9.859866     -0.396708      8.177175
  H      -9.480145     -1.197860      9.709447
  H      -7.044349     -1.237655      9.088595
  H      -7.425596     -0.423312      7.554298
  H      -8.519837     -4.413864      6.681645
  H      -6.719266     -6.012716      6.033731
  H      -5.651484     -4.595447      5.923486
  H      -7.940980     -6.805612      3.979217
  H      -8.933520     -5.543182      4.670034
  H      -9.540443     -6.160215      2.234056
  H      -8.010690     -5.419380      1.761556
  H      -9.372132     -3.523146      1.584509
  H     -10.522680     -4.085434      2.797345
  H      -9.256483     -3.248558      4.613609
  H      -8.908495     -2.048167      3.383013
  H      -6.781226     -2.685119      4.403405
  H      -6.819017     -3.271523      2.754597
  H      -5.334802      2.918094      8.677656
  H      -3.636137      3.329086      8.360070
  H      -4.045353      2.172455      9.645023
  H      -4.941653      0.561571      7.894298
  H      -4.518301      1.710585      6.621478
  H      -2.528099      0.350274      8.531624
  H      -2.089563      1.522026      7.266439
  H      -2.868423     -2.028286      5.064757
  H      -0.146055     -2.931072      5.825690
  H      -0.899653     -3.286513      4.257285
  H      -2.935216     -3.626587      7.345491
  H      -2.583991     -5.325182      7.628662
  H      -0.840460     -2.918016      8.314549
  H      -1.450240     -4.190714      9.366603
  H       0.667546     -5.127239      9.133572
  H       1.048845     -4.108317      7.748602
  H      -0.625243     -6.675012      7.632668
  H       1.048643     -6.511828      7.100769
  H      -0.582146     -6.337348      5.187751
  H       0.464595     -4.942998      5.350025
  N      -4.400360     -2.831334      4.464757
  H      -4.795508     -2.648780      5.405402
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293339439550
  N      -3.180320     -3.997806      1.807596
  C      -2.409875     -5.065249      1.152690
  C      -2.107828     -6.219222      2.086633
  N      -3.275262     -6.529471      2.921798
  C      -4.467814     -7.009596      2.214498
  C      -5.689056     -6.746503      3.081645
  N      -5.700487     -5.352301      3.529483
  Mo     -3.934848     -4.366864      3.625157
  N      -2.694245     -5.073190      5.043961
  C      -3.052974     -6.457155      5.363115
  C      -2.917310     -7.334108      4.108971
  H      -4.089537     -6.520240      5.738049
  H      -2.414284     -6.867719      6.162030
  H      -3.562835     -8.222893      4.172938
  H      -1.881876     -7.688647      3.997785
  H      -6.573701     -6.985885      2.469611
  H      -5.700275     -7.457866      3.934516
  H      -4.561057     -6.438874      1.280247
  H      -4.393039     -8.083916      1.959148
  H      -1.441947     -4.690563      0.775555
  H      -2.950987     -5.442540      0.266893
  H      -1.307754     -5.929779      2.780942
  H      -1.761499     -7.099655      1.509061
  C      -1.286705      2.102133      4.187095
  C      -2.250676      2.694832      3.161392
  C      -3.714661      2.406007      3.464491
  O      -3.986746      0.987270      3.517463
  C      -4.147005      0.375157      2.298929
  O      -4.208692      0.983152      1.230435
  N      -4.220246     -0.965270      2.467226
  C      -4.474383     -1.858687      1.370568
  C      -3.318808     -2.798687      0.911626
  C      -3.715854     -3.230408     -0.544626
  C      -2.542187     -3.263565     -1.526159
  C      -1.888429     -1.875273     -1.661284
  C      -1.885638     -1.094414     -0.326810
  C      -1.981619     -2.026315      0.884181
  C      -8.827767      0.889190      9.567653
  C      -9.116374     -0.470551      8.931342
  C      -7.861135     -1.058057      8.320138
  O      -8.200034     -2.337450      7.725796
  C      -7.159059     -2.960853      7.103290
  O      -6.019869     -2.499885      7.052918
  N      -7.556879     -4.148618      6.573753
  C      -6.677548     -4.937554      5.734372
  C      -6.948423     -4.863635      4.197927
  C      -8.183555     -5.742798      3.889469
  C      -8.790482     -5.421788      2.523828
  C      -9.438111     -4.020725      2.546284
  C      -8.773694     -3.119733      3.603980
  C      -7.277922     -3.413254      3.733754
  C      -4.360563      2.476311      8.647678
  C      -4.268032      1.333210      7.639148
  C      -2.863857      0.763098      7.556263
  O      -2.891141     -0.286637      6.571792
  C      -1.761564     -1.055383      6.473990
  O      -0.751592     -0.882081      7.152588
  N      -1.952091     -1.993477      5.513919
  C      -1.101833     -3.139420      5.320578
  C      -1.604041     -4.508301      5.874929
  C      -2.097132     -4.358241      7.330571
  C      -1.008628     -3.977844      8.349123
  C       0.317271     -4.746269      8.134823
  C       0.140105     -5.931529      7.185945
  C      -0.351234     -5.457822      5.816020
  H      -1.473929      2.513230      5.191165
  H      -0.242252      2.322058      3.924863
  H      -1.398300      1.010715      4.250358
  H      -2.023654      2.315222      2.153153
  H      -2.134698      3.791084      3.116283
  H      -4.370053      2.872580      2.715627
  H      -3.988296      2.768968      4.466268
  H      -4.259159     -1.384351      3.414956
  H      -4.750011     -1.223811      0.520370
  H      -5.344546     -2.496370      1.602820
  H      -4.248069     -4.192591     -0.515740
  H      -4.447130     -2.503956     -0.931131
  H      -2.892480     -3.613948     -2.509597
  H      -1.791456     -3.995920     -1.194695
  H      -0.859464     -1.997798     -2.034443
  H      -2.424492     -1.288281     -2.423664
  H      -2.729894     -0.389307     -0.295510
  H      -0.977806     -0.477683     -0.248561
  H      -1.144722     -2.742138      0.862621
  H      -1.889272     -1.463711      1.824459
  H      -8.443765      1.603261      8.823451
  H      -8.075424      0.804439     10.366245
  H      -9.737411      1.319585     10.007759
  H      -9.885732     -0.369101      8.149465
  H      -9.515310     -1.167472      9.685463
  H      -7.075781     -1.210910      9.076849
  H      -7.448958     -0.401416      7.538298
  H      -8.535539     -4.397180      6.673175
  H      -6.723846     -5.993357      6.048485
  H      -5.663408     -4.570915      5.929139
  H      -7.940941     -6.807815      4.000144
  H      -8.939678     -5.536850      4.666259
  H      -9.525426     -6.186516      2.231821
  H      -7.991911     -5.449472      1.764673
  H      -9.351388     -3.556885      1.551498
  H     -10.515528     -4.105916      2.757927
  H      -9.269054     -3.248166      4.579160
  H      -8.911452     -2.060462      3.339093
  H      -6.795241     -2.681841      4.391458
  H      -6.811565     -3.279775      2.746680
  H      -5.385656      2.868726      8.705448
  H      -3.698105      3.310301      8.370160
  H      -4.072494      2.143880      9.656683
  H      -4.960481      0.521558      7.913751
  H      -4.571129      1.679086      6.637984
  H      -2.536384      0.351783      8.524033
  H      -2.132445      1.530618      7.253005
  H      -2.876125     -2.026328      5.060233
  H      -0.143375     -2.908223      5.802797
  H      -0.907533     -3.272747      4.241244
  H      -2.912919     -3.620281      7.348292
  H      -2.549301     -5.316333      7.629042
  H      -0.817826     -2.897781      8.303675
  H      -1.404101     -4.181609      9.356400
  H       0.724242     -5.087497      9.098561
  H       1.074537     -4.068801      7.705482
  H      -0.575474     -6.652318      7.619264
  H       1.090135     -6.476266      7.066181
  H      -0.567593     -6.322109      5.173877
  H       0.472420     -4.920864      5.316252
  N      -4.404589     -2.830158      4.468756
  H      -4.796613     -2.648970      5.410844
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293374830836
  N      -3.188630     -3.991895      1.808219
  C      -2.419116     -5.058778      1.151121
  C      -2.110359     -6.210933      2.084881
  N      -3.274277     -6.524605      2.923624
  C      -4.466252     -7.012211      2.219948
  C      -5.686519     -6.752750      3.089378
  N      -5.703402     -5.357012      3.532002
  Mo     -3.941488     -4.364992      3.626450
  N      -2.695902     -5.063596      5.045341
  C      -3.045274     -6.450061      5.364635
  C      -2.909513     -7.326820      4.110334
  H      -4.080008     -6.519026      5.743684
  H      -2.401102     -6.857432      6.160983
  H      -3.551115     -8.218244      4.176622
  H      -1.873033     -7.677332      3.996203
  H      -6.571594     -6.998660      2.480558
  H      -5.692153     -7.461207      3.944638
  H      -4.564735     -6.444206      1.284569
  H      -4.386604     -8.086681      1.966912
  H      -1.453588     -4.682668      0.769281
  H      -2.963421     -5.437870      0.267955
  H      -1.309072     -5.918007      2.776383
  H      -1.762818     -7.090649      1.507019
  C      -1.232198      2.041658      4.237597
  C      -2.179619      2.659459      3.210881
  C      -3.650549      2.393912      3.502664
  O      -3.947570      0.979814      3.543208
  C      -4.110644      0.378645      2.319567
  O      -4.167887      0.995551      1.255947
  N      -4.206612     -0.961613      2.478910
  C      -4.474558     -1.844706      1.377190
  C      -3.331263     -2.794646      0.910098
  C      -3.748404     -3.228896     -0.539749
  C      -2.588189     -3.268915     -1.537222
  C      -1.927803     -1.884818     -1.683089
  C      -1.904946     -1.100746     -0.350831
  C      -1.990854     -2.028329      0.864223
  C      -8.800153      0.935757      9.502895
  C      -9.099901     -0.429482      8.883478
  C      -7.846068     -1.040179      8.292860
  O      -8.192507     -2.324817      7.713839
  C      -7.154199     -2.959562      7.098598
  O      -6.013545     -2.502890      7.042166
  N      -7.557627     -4.147865      6.573906
  C      -6.680929     -4.941745      5.736280
  C      -6.953293     -4.872334      4.199912
  C      -8.183558     -5.758613      3.892569
  C      -8.787722     -5.445136      2.523830
  C      -9.443941     -4.048114      2.540512
  C      -8.787613     -3.139618      3.596804
  C      -7.290595     -3.424130      3.733392
  C      -4.424681      2.436622      8.688318
  C      -4.319050      1.300812      7.672756
  C      -2.905369      0.756819      7.574785
  O      -2.923188     -0.290629      6.587874
  C      -1.784477     -1.044310      6.480566
  O      -0.774995     -0.866474      7.158756
  N      -1.970831     -1.982192      5.519564
  C      -1.113116     -3.121106      5.318347
  C      -1.603199     -4.494736      5.871070
  C      -2.086836     -4.350395      7.330421
  C      -0.995163     -3.960046      8.342479
  C       0.342876     -4.698882      8.105660
  C       0.171731     -5.893308      7.167457
  C      -0.345479     -5.436223      5.801167
  H      -1.416737      2.448824      5.243723
  H      -0.182518      2.244275      3.982294
  H      -1.363938      0.952067      4.292513
  H      -1.952900      2.284325      2.200827
  H      -2.044248      3.753790      3.175838
  H      -4.293262      2.877428      2.753529
  H      -3.924001      2.754041      4.505563
  H      -4.255057     -1.385042      3.424332
  H      -4.743305     -1.201553      0.530848
  H      -5.352425     -2.472645      1.606795
  H      -4.283124     -4.189361     -0.500097
  H      -4.482764     -2.501163     -0.917997
  H      -2.953479     -3.618708     -2.515431
  H      -1.837135     -4.004877     -1.214958
  H      -0.903965     -2.014815     -2.067579
  H      -2.468571     -1.296067     -2.440758
  H      -2.744816     -0.390980     -0.311344
  H      -0.993362     -0.488126     -0.284824
  H      -1.156663     -2.747028      0.835435
  H      -1.885379     -1.462638      1.801230
  H      -8.397910      1.633284      8.752560
  H      -8.057799      0.852780     10.310927
  H      -9.708695      1.384873      9.926223
  H      -9.860387     -0.329904      8.092816
  H      -9.514654     -1.110182      9.643830
  H      -7.069477     -1.190562      9.059329
  H      -7.419186     -0.399546      7.505802
  H      -8.538435     -4.389570      6.669197
  H      -6.727537     -5.996407      6.054173
  H      -5.666334     -4.575160      5.928380
  H      -7.936300     -6.822107      4.008521
  H      -8.942562     -5.552856      4.666412
  H      -9.516390     -6.215148      2.229922
  H      -7.985350     -5.468647      1.768611
  H      -9.358064     -3.586993      1.544477
  H     -10.521107     -4.139506      2.750326
  H      -9.285457     -3.266477      4.570826
  H      -8.929884     -2.082106      3.327133
  H      -6.816472     -2.688969      4.393282
  H      -6.820595     -3.287043      2.748900
  H      -5.456635      2.808988      8.756827
  H      -3.780534      3.284803      8.410412
  H      -4.122077      2.103976      9.692946
  H      -4.993979      0.475195      7.949476
  H      -4.637264      1.645852      6.675926
  H      -2.560908      0.348994      8.538052
  H      -2.191123      1.538256      7.265784
  H      -2.895113     -2.019610      5.068091
  H      -0.153823     -2.884784      5.796271
  H      -0.923414     -3.250168      4.237614
  H      -2.909932     -3.621029      7.354393
  H      -2.527554     -5.312959      7.630890
  H      -0.825474     -2.876059      8.308340
  H      -1.375811     -4.184517      9.351025
  H       0.776892     -5.024168      9.063086
  H       1.075846     -4.007414      7.656687
  H      -0.526532     -6.622207      7.615643
  H       1.128355     -6.424135      7.038025
  H      -0.565571     -6.308736      5.171659
  H       0.465499     -4.898309      5.281919
  N      -4.419526     -2.830407      4.469468
  H      -4.810065     -2.652336      5.412808
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293430588835
  N      -3.186535     -3.982788      1.809679
  C      -2.417178     -5.050794      1.153904
  C      -2.107423     -6.200965      2.089414
  N      -3.272498     -6.515975      2.926323
  C      -4.461998     -7.007117      2.220945
  C      -5.684022     -6.748358      3.087819
  N      -5.704513     -5.351565      3.527369
  Mo     -3.943708     -4.356941      3.626047
  N      -2.698632     -5.051976      5.047274
  C      -3.046087     -6.438808      5.367417
  C      -2.908135     -7.316761      4.114198
  H      -4.081173     -6.509112      5.745362
  H      -2.402372     -6.844422      6.164951
  H      -3.549295     -8.208457      4.180800
  H      -1.871363     -7.666830      4.001252
  H      -6.567678     -6.997186      2.478158
  H      -5.689838     -7.455085      3.944504
  H      -4.560380     -6.440555      1.284653
  H      -4.379299     -8.081636      1.969386
  H      -1.452646     -4.675001      0.769403
  H      -2.962906     -5.432170      0.272576
  H      -1.308068     -5.905569      2.782151
  H      -1.757106     -7.080665      1.513262
  C      -1.163768      1.977328      4.221703
  C      -2.107486      2.619721      3.206708
  C      -3.581084      2.384282      3.511359
  O      -3.906621      0.976664      3.549882
  C      -4.087628      0.381641      2.325865
  O      -4.135144      1.001327      1.263400
  N      -4.197498     -0.957753      2.482017
  C      -4.472967     -1.835813      1.378356
  C      -3.335269     -2.789634      0.907001
  C      -3.765454     -3.230286     -0.536884
  C      -2.613727     -3.276833     -1.543892
  C      -1.950021     -1.895446     -1.701519
  C      -1.917102     -1.103597     -0.374395
  C      -1.995227     -2.023251      0.846953
  C      -8.832942      0.896970      9.540985
  C      -9.127414     -0.462792      8.906867
  C      -7.869539     -1.064865      8.315915
  O      -8.209852     -2.345587      7.724957
  C      -7.168708     -2.969597      7.103422
  O      -6.029914     -2.507825      7.052164
  N      -7.566170     -4.156556      6.571118
  C      -6.684498     -4.943011      5.731485
  C      -6.956065     -4.870714      4.195406
  C      -8.184200     -5.759066      3.885256
  C      -8.785054     -5.446419      2.514990
  C      -9.444106     -4.050750      2.530402
  C      -8.793873     -3.141885      3.589932
  C      -7.296545     -3.422409      3.731464
  C      -4.437501      2.457099      8.680317
  C      -4.330717      1.320241      7.666048
  C      -2.918389      0.771551      7.575261
  O      -2.936031     -0.279114      6.591932
  C      -1.796306     -1.030975      6.484841
  O      -0.785564     -0.848797      7.160013
  N      -1.981691     -1.970340      5.525093
  C      -1.120541     -3.106311      5.322153
  C      -1.606613     -4.481807      5.873510
  C      -2.090170     -4.340241      7.333283
  C      -1.000282     -3.944662      8.345652
  C       0.346138     -4.663718      8.098128
  C       0.181455     -5.865398      7.168242
  C      -0.347358     -5.420538      5.802070
  H      -1.328169      2.385163      5.231003
  H      -0.112424      2.156565      3.955899
  H      -1.319800      0.890796      4.274394
  H      -1.898321      2.243908      2.193036
  H      -1.949323      3.711054      3.174625
  H      -4.220325      2.883853      2.769850
  H      -3.837803      2.746304      4.517995
  H      -4.250332     -1.383553      3.426153
  H      -4.739152     -1.189038      0.533817
  H      -5.353569     -2.459769      1.607876
  H      -4.300050     -4.190476     -0.487042
  H      -4.503233     -2.504215     -0.911976
  H      -2.988261     -3.629593     -2.517528
  H      -1.862396     -4.013812     -1.224823
  H      -0.928820     -2.031125     -2.091028
  H      -2.493095     -1.309367     -2.459599
  H      -2.755742     -0.392466     -0.333091
  H      -1.004528     -0.491379     -0.318175
  H      -1.160395     -2.740984      0.818536
  H      -1.884669     -1.450885      1.779361
  H      -8.428534      1.602453      8.799328
  H      -8.094066      0.806975     10.351454
  H      -9.744048      1.340429      9.964673
  H      -9.884643     -0.357067      8.113832
  H      -9.543814     -1.151663      9.658944
  H      -7.096074     -1.219974      9.084611
  H      -7.441027     -0.416222      7.536503
  H      -8.546541     -4.401881      6.662112
  H      -6.725567     -5.998921      6.046056
  H      -5.672176     -4.571627      5.926336
  H      -7.935500     -6.822123      4.002243
  H      -8.945548     -5.554603      4.657212
  H      -9.511301     -6.217686      2.218547
  H      -7.980207     -5.467979      1.762255
  H      -9.355477     -3.588438      1.535123
  H     -10.521945     -4.144544      2.736024
  H      -9.294609     -3.271172      4.562285
  H      -8.938102     -2.084465      3.321005
  H      -6.827480     -2.687338      4.395006
  H      -6.823286     -3.281332      2.749154
  H      -5.468453      2.833158      8.743411
  H      -3.788999      3.302886      8.405452
  H      -4.141132      2.123730      9.686616
  H      -5.009659      0.497197      7.940236
  H      -4.642872      1.665393      6.667305
  H      -2.578809      0.365490      8.541057
  H      -2.200701      1.550026      7.266813
  H      -2.906298     -2.010444      5.074689
  H      -0.161549     -2.867618      5.799243
  H      -0.931651     -3.234058      4.241146
  H      -2.917202     -3.615341      7.358052
  H      -2.526098     -5.305128      7.633264
  H      -0.843807     -2.858495      8.320899
  H      -1.374629     -4.184160      9.353114
  H       0.796107     -4.976024      9.052477
  H       1.062969     -3.963967      7.636252
  H      -0.507695     -6.597953      7.624348
  H       1.142127     -6.388209      7.036274
  H      -0.569275     -6.299069      5.181648
  H       0.457980     -4.884565      5.272044
  N      -4.427452     -2.822925      4.467233
  H      -4.821742     -2.647136      5.409455
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293492159531
  N      -3.182717     -3.966997      1.817053
  C      -2.414068     -5.036556      1.162273
  C      -2.101334     -6.183926      2.099277
  N      -3.268663     -6.504030      2.931260
  C      -4.453279     -7.000329      2.221341
  C      -5.679625     -6.744188      3.082755
  N      -5.706304     -5.346408      3.519618
  Mo     -3.947423     -4.346917      3.629559
  N      -2.701952     -5.038349      5.052053
  C      -3.047508     -6.425740      5.372198
  C      -2.905064     -7.304199      4.120057
  H      -4.083805     -6.498225      5.746265
  H      -2.406346     -6.829512      6.172432
  H      -3.545780     -8.196241      4.186022
  H      -1.867745     -7.653528      4.008924
  H      -6.560278     -6.996141      2.469889
  H      -5.687604     -7.449516      3.940643
  H      -4.550493     -6.434556      1.284341
  H      -4.365001     -8.074432      1.970442
  H      -1.451993     -4.660740      0.771862
  H      -2.963460     -5.422106      0.285023
  H      -1.306498     -5.884256      2.795484
  H      -1.744273     -7.062252      1.525218
  C      -1.071011      1.911357      4.207367
  C      -2.003737      2.579960      3.199184
  C      -3.481544      2.381270      3.511194
  O      -3.842073      0.982525      3.549963
  C      -4.040800      0.391669      2.326806
  O      -4.080702      1.011910      1.264297
  N      -4.177420     -0.944953      2.483790
  C      -4.468182     -1.818499      1.380531
  C      -3.342323     -2.782711      0.903711
  C      -3.797585     -3.239608     -0.526891
  C      -2.662330     -3.303639     -1.551084
  C      -1.991255     -1.929183     -1.736234
  C      -1.938198     -1.117949     -0.422107
  C      -2.002316     -2.018114      0.814376
  C      -8.872765      0.830049      9.612944
  C      -9.162730     -0.516158      8.948330
  C      -7.900231     -1.105478      8.353610
  O      -8.235433     -2.376285      7.739368
  C      -7.192722     -2.984963      7.104925
  O      -6.055365     -2.519065      7.061693
  N      -7.584340     -4.168583      6.561501
  C      -6.695797     -4.946810      5.720986
  C      -6.961051     -4.869246      4.184719
  C      -8.187820     -5.756641      3.866603
  C      -8.780011     -5.443742      2.492995
  C      -9.436325     -4.046715      2.503302
  C      -8.795729     -3.140078      3.570036
  C      -7.299545     -3.419858      3.723059
  C      -4.452695      2.490048      8.668894
  C      -4.344905      1.349595      7.658991
  C      -2.936218      0.789553      7.583849
  O      -2.955954     -0.268277      6.608508
  C      -1.813439     -1.014579      6.496456
  O      -0.798881     -0.824177      7.163611
  N      -2.000002     -1.957512      5.540093
  C      -1.132473     -3.087457      5.331889
  C      -1.611636     -4.466490      5.880444
  C      -2.097189     -4.330755      7.340480
  C      -1.011694     -3.925439      8.354585
  C       0.349987     -4.606645      8.088122
  C       0.198992     -5.821995      7.173774
  C      -0.349647     -5.400325      5.807427
  H      -1.217086      2.321385      5.218365
  H      -0.017034      2.061484      3.934414
  H      -1.256139      0.829447      4.259447
  H      -1.809370      2.201031      2.183780
  H      -1.818796      3.667144      3.168297
  H      -4.111686      2.898553      2.774085
  H      -3.723521      2.747714      4.519856
  H      -4.238267     -1.371277      3.427377
  H      -4.729229     -1.168808      0.536422
  H      -5.353997     -2.433396      1.614149
  H      -4.331998     -4.198669     -0.454402
  H      -4.541620     -2.517853     -0.898533
  H      -3.054429     -3.665177     -2.514583
  H      -1.912009     -4.042494     -1.234441
  H      -0.975519     -2.078511     -2.134781
  H      -2.538346     -1.350736     -2.497212
  H      -2.773392     -0.402988     -0.379284
  H      -1.023072     -0.508027     -0.387348
  H      -1.166942     -2.735058      0.789303
  H      -1.881652     -1.430050      1.736050
  H      -8.464467      1.551551      8.889047
  H      -8.138657      0.722013     10.425582
  H      -9.786578      1.263953     10.040859
  H      -9.914545     -0.394028      8.152549
  H      -9.583500     -1.220631      9.683226
  H      -7.131877     -1.273445      9.124743
  H      -7.467575     -0.442455      7.588910
  H      -8.564353     -4.417082      6.647210
  H      -6.732455     -6.004429      6.030685
  H      -5.686588     -4.571254      5.923783
  H      -7.940411     -6.819750      3.985334
  H      -8.953698     -5.552359      4.634254
  H      -9.506360     -6.213619      2.193460
  H      -7.971098     -5.468402      1.744701
  H      -9.336621     -3.583224      1.509624
  H     -10.516490     -4.138488      2.697351
  H      -9.304153     -3.272248      4.538228
  H      -8.938825     -2.082194      3.302654
  H      -6.837211     -2.686386      4.392891
  H      -6.817867     -3.275708      2.745023
  H      -5.480831      2.875384      8.719995
  H      -3.793829      3.329454      8.399305
  H      -4.170092      2.156338      9.679015
  H      -5.033443      0.532966      7.928349
  H      -4.643374      1.693944      6.655823
  H      -2.607630      0.387558      8.555341
  H      -2.210209      1.560799      7.277072
  H      -2.926618     -2.002028      5.094782
  H      -0.173497     -2.844490      5.806374
  H      -0.946213     -3.211667      4.250013
  H      -2.931860     -3.614474      7.366278
  H      -2.524156     -5.300261      7.638698
  H      -0.879885     -2.835811      8.347968
  H      -1.374291     -4.193500      9.359341
  H       0.828893     -4.892898      9.036533
  H       1.035386     -3.891946      7.602141
  H      -0.474131     -6.560523      7.643476
  H       1.166936     -6.330101      7.037979
  H      -0.574487     -6.289838      5.203953
  H       0.445883     -4.868639      5.258324
  N      -4.440860     -2.815882      4.472120
  H      -4.841445     -2.648092      5.413282
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293518757914
  N      -3.180934     -3.957357      1.818313
  C      -2.409005     -5.026103      1.165947
  C      -2.095313     -6.171570      2.104453
  N      -3.265205     -6.495920      2.931144
  C      -4.445817     -6.994894      2.216678
  C      -5.675665     -6.741801      3.073810
  N      -5.707397     -5.344101      3.510467
  Mo     -3.951072     -4.340357      3.627824
  N      -2.706653     -5.029542      5.052783
  C      -3.052535     -6.417064      5.372323
  C      -2.904042     -7.295563      4.121037
  H      -4.090467     -6.490472      5.741768
  H      -2.415029     -6.820170      6.175701
  H      -3.543736     -8.188494      4.184959
  H      -1.865806     -7.643237      4.013285
  H      -6.553718     -6.996064      2.458181
  H      -5.684706     -7.446990      3.931755
  H      -4.541425     -6.429204      1.279438
  H      -4.353999     -8.068697      1.965855
  H      -1.447502     -4.648799      0.775606
  H      -2.956839     -5.414219      0.288855
  H      -1.305029     -5.868652      2.804495
  H      -1.732245     -7.048549      1.532116
  C      -1.012269      1.865982      4.208885
  C      -1.938974      2.552894      3.207457
  C      -3.418582      2.373845      3.522814
  O      -3.799729      0.980650      3.557609
  C      -4.009822      0.396285      2.333298
  O      -4.041989      1.019690      1.272491
  N      -4.163252     -0.938947      2.486901
  C      -4.464070     -1.806784      1.381901
  C      -3.347108     -2.777788      0.899765
  C      -3.819557     -3.242617     -0.522661
  C      -2.696487     -3.313840     -1.559824
  C      -2.023842     -1.942397     -1.760426
  C      -1.954847     -1.123380     -0.452161
  C      -2.006961     -2.015061      0.790969
  C      -8.880346      0.795593      9.634745
  C      -9.168884     -0.546746      8.961776
  C      -7.904918     -1.133599      8.367592
  O      -8.238805     -2.401753      7.747277
  C      -7.195769     -3.005719      7.108804
  O      -6.060351     -2.535456      7.062319
  N      -7.586331     -4.186809      6.558911
  C      -6.696918     -4.958429      5.713332
  C      -6.963400     -4.873509      4.178117
  C      -8.187744     -5.762311      3.855138
  C      -8.779669     -5.444808      2.482556
  C      -9.437505     -4.048357      2.497327
  C      -8.802631     -3.146611      3.571343
  C      -7.305827     -3.422034      3.725267
  C      -4.459606      2.512324      8.660171
  C      -4.354767      1.366163      7.656379
  C      -2.946146      0.805871      7.580113
  O      -2.968893     -0.259237      6.612994
  C      -1.825276     -1.003800      6.500548
  O      -0.809865     -0.810088      7.165439
  N      -2.011414     -1.949143      5.546452
  C      -1.141283     -3.076728      5.337890
  C      -1.620213     -4.455992      5.885357
  C      -2.111317     -4.318668      7.343166
  C      -1.031151     -3.904304      8.359845
  C       0.338523     -4.567052      8.090555
  C       0.197690     -5.792379      7.188120
  C      -0.356692     -5.387840      5.818455
  H      -1.150001      2.270745      5.223174
  H       0.042792      2.004202      3.933746
  H      -1.210579      0.786113      4.254168
  H      -1.752830      2.177136      2.189264
  H      -1.739061      3.637571      3.181841
  H      -4.043269      2.903140      2.789524
  H      -3.652527      2.739950      4.533478
  H      -4.229272     -1.367273      3.429087
  H      -4.721325     -1.153350      0.539332
  H      -5.354140     -2.414933      1.616568
  H      -4.352206     -4.201633     -0.437049
  H      -4.569045     -2.523769     -0.889283
  H      -3.100773     -3.679390     -2.516768
  H      -1.944596     -4.052984     -1.247821
  H      -1.012745     -2.097203     -2.168505
  H      -2.577042     -1.367216     -2.519411
  H      -2.787766     -0.406228     -0.404416
  H      -1.038112     -0.515232     -0.431137
  H      -1.171979     -2.732157      0.762899
  H      -1.876821     -1.420129      1.706959
  H      -8.468393      1.520583      8.916449
  H      -8.149858      0.682467     10.449936
  H      -9.795453      1.228097     10.061261
  H      -9.918233     -0.419892      8.164359
  H      -9.592060     -1.255161      9.691560
  H      -7.138680     -1.305181      9.140033
  H      -7.470138     -0.467251      7.607021
  H      -8.565507     -4.438456      6.646070
  H      -6.729796     -6.017753      6.017760
  H      -5.688631     -4.580928      5.917118
  H      -7.937708     -6.825364      3.969054
  H      -8.954502     -5.563541      4.623242
  H      -9.505486     -6.214318      2.180673
  H      -7.970798     -5.466777      1.734235
  H      -9.333858     -3.579347      1.506699
  H     -10.518383     -4.142171      2.686012
  H      -9.312333     -3.287407      4.537616
  H      -8.949126     -2.087471      3.310772
  H      -6.847661     -2.691465      4.401167
  H      -6.822622     -3.269494      2.749359
  H      -5.487384      2.898607      8.711561
  H      -3.800946      3.349818      8.384222
  H      -4.174744      2.184145      9.671489
  H      -5.042367      0.550982      7.932517
  H      -4.656331      1.704786      6.652199
  H      -2.613863      0.411364      8.553458
  H      -2.221572      1.574956      7.264688
  H      -2.938022     -1.996163      5.100907
  H      -0.183726     -2.832671      5.814592
  H      -0.952085     -3.200188      4.256480
  H      -2.949760     -3.606702      7.364190
  H      -2.534212     -5.289526      7.642674
  H      -0.912419     -2.813091      8.358631
  H      -1.390348     -4.182623      9.362997
  H       0.828191     -4.836452      9.038331
  H       1.009270     -3.846671      7.592564
  H      -0.469450     -6.531481      7.665130
  H       1.169525     -6.293768      7.055524
  H      -0.581739     -6.285122      5.226657
  H       0.435318     -4.860883      5.259711
  N      -4.450302     -2.810424      4.469468
  H      -4.854862     -2.646031      5.409485
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293543960350
  N      -3.174001     -3.949871      1.816993
  C      -2.400705     -5.018201      1.165702
  C      -2.086437     -6.162687      2.104545
  N      -3.258561     -6.490466      2.926283
  C      -4.437172     -6.987642      2.207774
  C      -5.669352     -6.736538      3.062136
  N      -5.702400     -5.340247      3.502464
  Mo     -3.947015     -4.335406      3.624899
  N      -2.705240     -5.028119      5.051063
  C      -3.055998     -6.415183      5.367634
  C      -2.900751     -7.291630      4.116063
  H      -4.096298     -6.487667      5.730568
  H      -2.424460     -6.820373      6.174623
  H      -3.539264     -8.185741      4.175809
  H      -1.861384     -7.636924      4.011992
  H      -6.545716     -6.989075      2.443304
  H      -5.680799     -7.443921      3.918188
  H      -4.530399     -6.420189      1.271377
  H      -4.345237     -8.061052      1.955123
  H      -1.439619     -4.640528      0.774750
  H      -2.948322     -5.407696      0.289045
  H      -1.300043     -5.858154      2.808312
  H      -1.718711     -7.038144      1.532813
  C      -0.988448      1.865451      4.215739
  C      -1.917044      2.557387      3.219696
  C      -3.396082      2.373004      3.533188
  O      -3.776050      0.979436      3.561526
  C      -3.986992      0.399775      2.334981
  O      -4.016771      1.026612      1.276307
  N      -4.147683     -0.935141      2.484979
  C      -4.457130     -1.799567      1.379364
  C      -3.347885     -2.776213      0.892150
  C      -3.836809     -3.252164     -0.521175
  C      -2.726474     -3.330193     -1.571547
  C      -2.057376     -1.960305     -1.790822
  C      -1.971819     -1.132138     -0.489530
  C      -2.008598     -2.014145      0.761463
  C      -8.871359      0.778455      9.653051
  C      -9.161012     -0.558816      8.970869
  C      -7.898112     -1.143444      8.372207
  O      -8.234291     -2.407678      7.745003
  C      -7.191597     -3.010691      7.105414
  O      -6.057035     -2.538410      7.056860
  N      -7.581723     -4.191128      6.553691
  C      -6.691828     -4.959390      5.705899
  C      -6.959374     -4.873479      4.171060
  C      -8.180347     -5.766530      3.847552
  C      -8.775862     -5.449746      2.476423
  C      -9.436866     -4.054608      2.492284
  C      -8.805946     -3.153580      3.569102
  C      -7.307810     -3.422505      3.720261
  C      -4.458191      2.529753      8.656173
  C      -4.357342      1.374248      7.662640
  C      -2.946933      0.818895      7.580167
  O      -2.972786     -0.256105      6.624123
  C      -1.828231     -0.999953      6.512567
  O      -0.813063     -0.804421      7.177357
  N      -2.014277     -1.948650      5.561898
  C      -1.142717     -3.075093      5.353771
  C      -1.626765     -4.455521      5.894258
  C      -2.130297     -4.319964      7.347642
  C      -1.059168     -3.903637      8.373585
  C       0.316298     -4.555731      8.109910
  C       0.186840     -5.784426      7.210604
  C      -0.362871     -5.387566      5.836339
  H      -1.131171      2.257423      5.234465
  H       0.066339      2.013647      3.944532
  H      -1.178741      0.783741      4.248461
  H      -1.729495      2.190809      2.198326
  H      -1.720017      3.642801      3.202799
  H      -4.021480      2.904814      2.802216
  H      -3.631096      2.734012      4.545447
  H      -4.215905     -1.365213      3.426080
  H      -4.713441     -1.144643      0.537500
  H      -5.349801     -2.402362      1.617733
  H      -4.365310     -4.212074     -0.420934
  H      -4.593338     -2.538528     -0.883740
  H      -3.142246     -3.703140     -2.520734
  H      -1.970412     -4.066536     -1.262760
  H      -1.051561     -2.117577     -2.210858
  H      -2.620716     -1.391122     -2.546901
  H      -2.803642     -0.414234     -0.436533
  H      -1.054447     -0.524706     -0.485026
  H      -1.173626     -2.730883      0.729432
  H      -1.868038     -1.411536      1.670786
  H      -8.458333      1.508024      8.940026
  H      -8.141839      0.659386     10.468262
  H      -9.786305      1.208927     10.081947
  H      -9.910456     -0.425766      8.174541
  H      -9.584606     -1.272113      9.695680
  H      -7.131100     -1.320215      9.142690
  H      -7.463411     -0.473264      7.614832
  H      -8.559565     -4.446479      6.645533
  H      -6.721670     -6.019198      6.009074
  H      -5.684109     -4.579883      5.909000
  H      -7.925213     -6.828742      3.958329
  H      -8.946691     -5.573014      4.617326
  H      -9.501443     -6.220801      2.177612
  H      -7.969570     -5.471526      1.725429
  H      -9.332119     -3.583308      1.502880
  H     -10.517904     -4.151010      2.678503
  H      -9.314251     -3.300938      4.535052
  H      -8.957996     -2.094198      3.312616
  H      -6.851490     -2.690916      4.396225
  H      -6.826626     -3.267180      2.743816
  H      -5.486642      2.913659      8.711565
  H      -3.804218      3.366302      8.366446
  H      -4.164509      2.212659      9.668507
  H      -5.039249      0.558775      7.952327
  H      -4.668881      1.702376      6.657957
  H      -2.605042      0.436372      8.554950
  H      -2.228342      1.587508      7.250441
  H      -2.939352     -1.996139      5.112538
  H      -0.188402     -2.833562      5.838265
  H      -0.944797     -3.194484      4.273515
  H      -2.969835     -3.609119      7.361952
  H      -2.553571     -5.291724      7.643573
  H      -0.947662     -2.811692      8.379583
  H      -1.422728     -4.190373      9.372718
  H       0.805313     -4.817957      9.059965
  H       0.982185     -3.830739      7.611786
  H      -0.481025     -6.523854      7.685914
  H       1.161256     -6.282418      7.084952
  H      -0.587194     -6.288486      5.249743
  H       0.430491     -4.864346      5.276025
  N      -4.447429     -2.807147      4.468616
  H      -4.855308     -2.646026      5.407839
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293559278720
  N      -3.172362     -3.944774      1.818337
  C      -2.397856     -5.012413      1.167169
  C      -2.080670     -6.155496      2.106634
  N      -3.253355     -6.487643      2.925818
  C      -4.429863     -6.985346      2.204613
  C      -5.664421     -6.736983      3.056444
  N      -5.700157     -5.341501      3.498676
  Mo     -3.947145     -4.333072      3.624702
  N      -2.704804     -5.025104      5.051029
  C      -3.055875     -6.412182      5.366902
  C      -2.896073     -7.288394      4.115726
  H      -4.097204     -6.485514      5.726649
  H      -2.426608     -6.816925      6.176000
  H      -3.532837     -8.183872      4.174187
  H      -1.855716     -7.631281      4.013591
  H      -6.538936     -6.990029      2.435205
  H      -5.676538     -7.445469      3.911613
  H      -4.521586     -6.416891      1.268704
  H      -4.336602     -8.058460      1.950917
  H      -1.437754     -4.633927      0.774700
  H      -2.945754     -5.403698      0.291491
  H      -1.296876     -5.847975      2.811977
  H      -1.708552     -7.029391      1.535231
  C      -0.958279      1.836516      4.231801
  C      -1.879619      2.539083      3.236720
  C      -3.360236      2.364735      3.547023
  O      -3.750075      0.973992      3.571211
  C      -3.964381      0.399187      2.342991
  O      -3.990718      1.029084      1.286110
  N      -4.138121     -0.934312      2.490415
  C      -4.456257     -1.794719      1.384227
  C      -3.352797     -2.774370      0.890950
  C      -3.853687     -3.255621     -0.516296
  C      -2.751831     -3.338650     -1.575354
  C      -2.084861     -1.969724     -1.806451
  C      -1.990436     -1.135622     -0.509651
  C      -2.015050     -2.012004      0.745531
  C      -8.877218      0.763058      9.663040
  C      -9.165242     -0.571012      8.974312
  C      -7.901465     -1.154020      8.375998
  O      -8.237846     -2.415269      7.742692
  C      -7.195147     -3.016992      7.102226
  O      -6.060826     -2.544013      7.053616
  N      -7.585078     -4.196403      6.548252
  C      -6.693958     -4.964093      5.701503
  C      -6.958286     -4.876138      4.165985
  C      -8.178954     -5.768794      3.840014
  C      -8.776471     -5.448680      2.470453
  C      -9.435608     -4.052497      2.489311
  C      -8.803847     -3.155286      3.568877
  C      -7.305417     -3.424641      3.716530
  C      -4.463145      2.548045      8.643417
  C      -4.365380      1.384219      7.659387
  C      -2.954649      0.829792      7.575639
  O      -2.982661     -0.252601      6.628227
  C      -1.835867     -0.992896      6.514998
  O      -0.819440     -0.792875      7.176525
  N      -2.021913     -1.943844      5.567002
  C      -1.148447     -3.068305      5.357189
  C      -1.629796     -4.450259      5.896729
  C      -2.135845     -4.316680      7.349274
  C      -1.067860     -3.895729      8.377041
  C       0.312351     -4.536724      8.111895
  C       0.190843     -5.767961      7.215216
  C      -0.363328     -5.378944      5.840220
  H      -1.103953      2.222145      5.252500
  H       0.098253      1.982521      3.966245
  H      -1.152712      0.755193      4.256851
  H      -1.692708      2.175504      2.214216
  H      -1.674501      3.623121      3.224665
  H      -3.980421      2.902876      2.816194
  H      -3.594342      2.724878      4.559864
  H      -4.207419     -1.365300      3.431026
  H      -4.713373     -1.137861      0.544066
  H      -5.350481     -2.393786      1.626198
  H      -4.381473     -4.215043     -0.407341
  H      -4.613222     -2.543334     -0.875365
  H      -3.175020     -3.716623     -2.519257
  H      -1.992875     -4.072954     -1.268530
  H      -1.081920     -2.128504     -2.232814
  H      -2.653798     -1.404398     -2.561264
  H      -2.823484     -0.419441     -0.453074
  H      -1.074421     -0.526083     -0.515354
  H      -1.179402     -2.727658      0.709150
  H      -1.867166     -1.404918      1.650517
  H      -8.460485      1.495228      8.954805
  H      -8.151600      0.640517     10.481224
  H      -9.793784      1.192541     10.089592
  H      -9.912602     -0.434230      8.176699
  H      -9.591138     -1.287420      9.694679
  H      -7.135903     -1.334655      9.147054
  H      -7.464690     -0.481132      7.622197
  H      -8.561426     -4.455240      6.644237
  H      -6.725228     -6.024209      6.003399
  H      -5.686252     -4.585536      5.906665
  H      -7.922928     -6.831182      3.946574
  H      -8.944771     -5.578664      4.611181
  H      -9.503820     -6.218451      2.172512
  H      -7.972067     -5.471023      1.717505
  H      -9.328618     -3.578696      1.501288
  H     -10.517087     -4.147316      2.673872
  H      -9.310655     -3.306725      4.534940
  H      -8.956801     -2.094990      3.316703
  H      -6.847000     -2.693927      4.392088
  H      -6.826022     -3.269563      2.739064
  H      -5.491456      2.932283      8.698896
  H      -3.810380      3.382120      8.343944
  H      -4.165975      2.240059      9.657499
  H      -5.045018      0.570258      7.958760
  H      -4.681752      1.703772      6.653454
  H      -2.608306      0.456254      8.552304
  H      -2.238376      1.596442      7.236129
  H      -2.946902     -1.993119      5.118009
  H      -0.194225     -2.825457      5.841261
  H      -0.950362     -3.186199      4.276816
  H      -2.978311     -3.609437      7.362118
  H      -2.554676     -5.290491      7.644730
  H      -0.964575     -2.802999      8.387505
  H      -1.429548     -4.188947      9.375044
  H       0.804760     -4.793316      9.061759
  H       0.971540     -3.806741      7.612113
  H      -0.472494     -6.510009      7.692970
  H       1.168134     -6.260251      7.090036
  H      -0.587234     -6.283581      5.259283
  H       0.426641     -4.856433      5.274506
  N      -4.451105     -2.805714      4.467971
  H      -4.862156     -2.647154      5.406339
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293570703658
  N      -3.169858     -3.940792      1.818189
  C      -2.395961     -5.008223      1.165846
  C      -2.076877     -6.151282      2.104713
  N      -3.248933     -6.485411      2.924021
  C      -4.425543     -6.982220      2.202607
  C      -5.660172     -6.735083      3.054646
  N      -5.696093     -5.340364      3.498930
  Mo     -3.944009     -4.330820      3.624687
  N      -2.702199     -5.024512      5.051188
  C      -3.053041     -6.412114      5.365094
  C      -2.891054     -7.286703      4.113111
  H      -4.094527     -6.486674      5.723994
  H      -2.423982     -6.817375      6.174206
  H      -3.525928     -8.183659      4.170177
  H      -1.849878     -7.627187      4.011340
  H      -6.534469     -6.987416      2.432759
  H      -5.672115     -7.444786      3.908836
  H      -4.517175     -6.412753      1.267339
  H      -4.332724     -8.055151      1.947753
  H      -1.436510     -4.629784      0.771785
  H      -2.945209     -5.399647      0.291110
  H      -1.293227     -5.842986      2.809872
  H      -1.703739     -7.024275      1.532519
  C      -0.938465      1.821876      4.232851
  C      -1.855858      2.531057      3.239029
  C      -3.337039      2.364095      3.550117
  O      -3.732840      0.975028      3.574045
  C      -3.950243      0.401556      2.345670
  O      -3.975288      1.031946      1.289072
  N      -4.128427     -0.931346      2.492957
  C      -4.453843     -1.790522      1.387966
  C      -3.355385     -2.772741      0.889138
  C      -3.866873     -3.256989     -0.513159
  C      -2.772598     -3.344659     -1.579771
  C      -2.106603     -1.976806     -1.819928
  C      -2.003564     -1.138747     -0.526285
  C      -2.018469     -2.011310      0.731632
  C      -8.889787      0.758685      9.667211
  C      -9.174714     -0.573678      8.974042
  C      -7.909395     -1.153663      8.376239
  O      -8.243949     -2.413139      7.738198
  C      -7.199833     -3.012905      7.098537
  O      -6.066013     -2.538435      7.051710
  N      -7.587047     -4.193181      6.544658
  C      -6.693562     -4.960774      5.700492
  C      -6.955578     -4.875364      4.163964
  C      -8.174482     -5.770895      3.838565
  C      -8.773946     -5.453027      2.469271
  C      -9.435349     -4.057887      2.487124
  C      -8.803692     -3.158507      3.565010
  C      -7.304637     -3.425670      3.710801
  C      -4.466660      2.553911      8.645682
  C      -4.369340      1.386812      7.665476
  C      -2.958963      0.831083      7.584633
  O      -2.986658     -0.253063      6.639360
  C      -1.839602     -0.993155      6.526811
  O      -0.823620     -0.793552      7.189142
  N      -2.025090     -1.942879      5.577924
  C      -1.150319     -3.065468      5.364278
  C      -1.629856     -4.449472      5.899744
  C      -2.137550     -4.319034      7.351897
  C      -1.071572     -3.894797      8.380538
  C       0.311787     -4.528496      8.114278
  C       0.196043     -5.760278      7.217794
  C      -0.361365     -5.375573      5.842874
  H      -1.083903      2.205231      5.254404
  H       0.118977      1.964693      3.969168
  H      -1.137438      0.741347      4.255060
  H      -1.671513      2.167829      2.215987
  H      -1.644525      3.613951      3.228470
  H      -3.955050      2.905158      2.819584
  H      -3.568831      2.725032      4.563257
  H      -4.197199     -1.361321      3.434032
  H      -4.713749     -1.133206      0.549012
  H      -5.348414     -2.387180      1.634673
  H      -4.395854     -4.215084     -0.397760
  H      -4.627432     -2.544041     -0.868810
  H      -3.202445     -3.726017     -2.519274
  H      -2.011540     -4.077862     -1.275507
  H      -1.106451     -2.137105     -2.252282
  H      -2.680293     -1.413562     -2.572733
  H      -2.836986     -0.423257     -0.466132
  H      -1.088315     -0.528226     -0.540459
  H      -1.183067     -2.726932      0.690496
  H      -1.863411     -1.401610      1.633548
  H      -8.471439      1.493079      8.962243
  H      -8.166757      0.634932     10.487511
  H      -9.808081      1.186330     10.091914
  H      -9.920746     -0.435402      8.175426
  H      -9.601326     -1.292753      9.691324
  H      -7.144770     -1.336261      9.147754
  H      -7.471852     -0.478194      7.625205
  H      -8.562064     -4.455861      6.643041
  H      -6.724715     -6.020535      6.003521
  H      -5.686433     -4.581294      5.906623
  H      -7.915826     -6.832651      3.944853
  H      -8.940352     -5.582699      4.610187
  H      -9.500247     -6.224454      2.173048
  H      -7.970430     -5.474849      1.715346
  H      -9.329682     -3.585108      1.498458
  H     -10.516538     -4.153965      2.672672
  H      -9.309023     -3.309744      4.531829
  H      -8.958742     -2.098732      3.311944
  H      -6.845265     -2.692350      4.382838
  H      -6.827464     -3.273692      2.731710
  H      -5.494510      2.939719      8.698706
  H      -3.812506      3.386034      8.343843
  H      -4.170918      2.249092      9.661116
  H      -5.049746      0.574216      7.966959
  H      -4.684944      1.703658      6.658396
  H      -2.613869      0.459926      8.562615
  H      -2.241803      1.596493      7.243905
  H      -2.949143     -1.991795      5.127487
  H      -0.196263     -2.823110      5.848951
  H      -0.951933     -3.179452      4.283519
  H      -2.982309     -3.614557      7.364446
  H      -2.552676     -5.294598      7.646653
  H      -0.973878     -2.801556      8.393662
  H      -1.431932     -4.191738      9.377984
  H       0.805547     -4.783271      9.063986
  H       0.967428     -3.794780      7.615419
  H      -0.463361     -6.505291      7.696611
  H       1.175618     -6.247899      7.092391
  H      -0.584871     -6.282250      5.265089
  H       0.425940     -4.852847      5.273705
  N      -4.448910     -2.804509      4.468751
  H      -4.861796     -2.647253      5.406646
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293582683118
  N      -3.164081     -3.933458      1.819985
  C      -2.389370     -5.000202      1.167381
  C      -2.069974     -6.143682      2.105693
  N      -3.242873     -6.480452      2.922552
  C      -4.418054     -6.976206      2.198103
  C      -5.654298     -6.731128      3.048218
  N      -5.692161     -5.337034      3.494423
  Mo     -3.942067     -4.325989      3.624644
  N      -2.703191     -5.022224      5.053496
  C      -3.054605     -6.410474      5.363786
  C      -2.886710     -7.282805      4.111071
  H      -4.097285     -6.486484      5.718726
  H      -2.428225     -6.816306      6.174725
  H      -3.518955     -8.181893      4.164614
  H      -1.844178     -7.619925      4.012123
  H      -6.527209     -6.983560      2.424462
  H      -5.666735     -7.441890      3.901503
  H      -4.507970     -6.404841      1.263868
  H      -4.324946     -8.048670      1.941253
  H      -1.430008     -4.621397      0.773566
  H      -2.938780     -5.391274      0.292665
  H      -1.287721     -5.834719      2.812162
  H      -1.694432     -7.015411      1.533111
  C      -0.913120      1.813396      4.227403
  C      -1.827959      2.525665      3.233348
  C      -3.309535      2.366943      3.547489
  O      -3.711783      0.979554      3.573191
  C      -3.934882      0.406353      2.345548
  O      -3.959245      1.036129      1.288547
  N      -4.116848     -0.925968      2.493902
  C      -4.450346     -1.785072      1.391289
  C      -3.356963     -2.769979      0.887209
  C      -3.879916     -3.260987     -0.508393
  C      -2.793851     -3.355894     -1.582810
  C      -2.130020     -1.989413     -1.836606
  C      -2.018900     -1.143329     -0.548868
  C      -2.021979     -2.008258      0.714374
  C      -8.907361      0.730509      9.696307
  C      -9.185650     -0.598377      8.993894
  C      -7.919341     -1.164958      8.385656
  O      -8.249275     -2.421793      7.739914
  C      -7.204576     -3.013033      7.093663
  O      -6.073624     -2.532184      7.043199
  N      -7.587683     -4.193687      6.538012
  C      -6.691709     -4.959060      5.694840
  C      -6.953202     -4.874070      4.157882
  C      -8.170904     -5.771917      3.832729
  C      -8.773124     -5.455230      2.464260
  C      -9.433363     -4.059295      2.480391
  C      -8.803543     -3.160212      3.559365
  C      -7.303896     -3.425473      3.704024
  C      -4.458936      2.577182      8.632974
  C      -4.365880      1.401613      7.662364
  C      -2.956617      0.842726      7.584628
  O      -2.985999     -0.246019      6.644684
  C      -1.839841     -0.988051      6.534143
  O      -0.823726     -0.789131      7.196413
  N      -2.027686     -1.940175      5.588436
  C      -1.153446     -3.063294      5.374439
  C      -1.634332     -4.448056      5.906652
  C      -2.146473     -4.320113      7.357480
  C      -1.084155     -3.895377      8.389652
  C       0.300466     -4.528725      8.128797
  C       0.189452     -5.758227      7.228839
  C      -0.365265     -5.373821      5.852794
  H      -1.056526      2.198778      5.248493
  H       0.144836      1.951585      3.963271
  H      -1.117001      0.733891      4.251911
  H      -1.647354      2.159282      2.210801
  H      -1.610479      3.607316      3.220462
  H      -3.926271      2.910087      2.817509
  H      -3.537434      2.729993      4.560764
  H      -4.185186     -1.353584      3.435802
  H      -4.714379     -1.128354      0.553175
  H      -5.344720     -2.379326      1.644443
  H      -4.410078     -4.217401     -0.383512
  H      -4.641661     -2.548204     -0.861972
  H      -3.230131     -3.744283     -2.516400
  H      -2.029619     -4.085942     -1.278958
  H      -1.132696     -2.151938     -2.274641
  H      -2.709055     -1.430862     -2.588834
  H      -2.853729     -0.429555     -0.487215
  H      -1.105640     -0.530204     -0.573962
  H      -1.185604     -2.722405      0.669713
  H      -1.859799     -1.393307      1.611374
  H      -8.496728      1.473242      8.995531
  H      -8.180561      0.605803     10.513105
  H      -9.827127      1.148472     10.127428
  H      -9.936401     -0.459278      8.199838
  H      -9.604000     -1.326045      9.707374
  H      -7.149597     -1.348817      9.151750
  H      -7.489819     -0.481158      7.637566
  H      -8.559397     -4.465119      6.644596
  H      -6.721321     -6.018925      5.997443
  H      -5.685469     -4.577709      5.901923
  H      -7.909969     -6.833236      3.937629
  H      -8.936470     -5.586496      4.605341
  H      -9.500317     -6.226858      2.170904
  H      -7.971159     -5.478791      1.708678
  H      -9.323533     -3.586769      1.491982
  H     -10.515326     -4.153813      2.662341
  H      -9.308113     -3.313510      4.526204
  H      -8.960746     -2.100461      3.307507
  H      -6.843707     -2.691056      4.374382
  H      -6.828746     -3.274609      2.723742
  H      -5.485585      2.966356      8.683865
  H      -3.802727      3.404663      8.322999
  H      -4.162585      2.280129      9.650530
  H      -5.047694      0.593064      7.971594
  H      -4.682142      1.710892      6.653170
  H      -2.612116      0.476418      8.564590
  H      -2.238528      1.605563      7.239880
  H      -2.950984     -1.988177      5.137309
  H      -0.199581     -2.822006      5.859856
  H      -0.954392     -3.175765      4.293597
  H      -2.992290     -3.616952      7.368273
  H      -2.560455     -5.296881      7.649978
  H      -0.987078     -2.802099      8.403058
  H      -1.448074     -4.191716      9.386022
  H       0.788283     -4.787416      9.080606
  H       0.959895     -3.793658      7.637265
  H      -0.469621     -6.505370      7.704850
  H       1.170307     -6.243848      7.105647
  H      -0.587725     -6.281231      5.275826
  H       0.422236     -4.851245      5.283841
  N      -4.447561     -2.799819      4.468484
  H      -4.865173     -2.643520      5.404409
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293594183000
  N      -3.159733     -3.924074      1.820337
  C      -2.384900     -4.990943      1.167802
  C      -2.063197     -6.133227      2.106662
  N      -3.236132     -6.472915      2.922017
  C      -4.409348     -6.970575      2.195764
  C      -5.647011     -6.728301      3.044321
  N      -5.688454     -5.334286      3.490950
  Mo     -3.941325     -4.319357      3.623623
  N      -2.705358     -5.015333      5.056181
  C      -3.054449     -6.404809      5.363645
  C      -2.879924     -7.275012      4.110542
  H      -4.097938     -6.484069      5.715383
  H      -2.429386     -6.809906      6.175933
  H      -3.508015     -8.177240      4.161298
  H      -1.835543     -7.607185      4.014222
  H      -6.518617     -6.982317      2.419443
  H      -5.658998     -7.439214      3.897439
  H      -4.499277     -6.398758      1.261784
  H      -4.313896     -8.042684      1.938323
  H      -1.426619     -4.611989      0.771633
  H      -2.936064     -5.383646      0.294997
  H      -1.282375     -5.821890      2.813802
  H      -1.684614     -7.004019      1.534674
  C      -0.865067      1.775829      4.231157
  C      -1.771720      2.502462      3.239738
  C      -3.255138      2.361335      3.554754
  O      -3.674028      0.978762      3.577255
  C      -3.905372      0.410687      2.348695
  O      -3.926518      1.042855      1.293069
  N      -4.098420     -0.920293      2.495071
  C      -4.445590     -1.775317      1.393749
  C      -3.361596     -2.766020      0.882476
  C      -3.902916     -3.264450     -0.503193
  C      -2.830504     -3.368557     -1.590388
  C      -2.167304     -2.005154     -1.861726
  C      -2.040887     -1.150044     -0.581445
  C      -2.028461     -2.005852      0.687891
  C      -8.933196      0.703454      9.717291
  C      -9.205986     -0.621799      9.005839
  C      -7.937493     -1.178766      8.393380
  O      -8.262294     -2.433277      7.740516
  C      -7.215726     -3.016001      7.089701
  O      -6.087478     -2.528915      7.038908
  N      -7.593305     -4.196756      6.530818
  C      -6.693031     -4.958927      5.689327
  C      -6.952400     -4.874988      4.151845
  C      -8.166923     -5.777158      3.825937
  C      -8.769634     -5.463536      2.457075
  C      -9.432912     -4.068965      2.470889
  C      -8.807652     -3.167776      3.550482
  C      -7.307312     -3.428287      3.696462
  C      -4.455032      2.603690      8.632750
  C      -4.367512      1.421928      7.669079
  C      -2.960102      0.858156      7.592846
  O      -2.993247     -0.234876      6.658212
  C      -1.848152     -0.978777      6.548166
  O      -0.830773     -0.778921      7.208166
  N      -2.038172     -1.932808      5.604860
  C      -1.161547     -3.053180      5.385967
  C      -1.639326     -4.440840      5.912652
  C      -2.153150     -4.318975      7.363482
  C      -1.093740     -3.888668      8.396346
  C       0.296130     -4.508578      8.131640
  C       0.193646     -5.739682      7.232919
  C      -0.367745     -5.362840      5.857514
  H      -1.003624      2.159372      5.253640
  H       0.194369      1.902369      3.967297
  H      -1.081915      0.698805      4.252553
  H      -1.596558      2.136598      2.216051
  H      -1.540464      3.581245      3.229814
  H      -3.865959      2.913880      2.826913
  H      -3.477546      2.724165      4.569273
  H      -4.170484     -1.347349      3.436661
  H      -4.711266     -1.116837      0.557446
  H      -5.341800     -2.363859      1.653413
  H      -4.433856     -4.218735     -0.365056
  H      -4.667330     -2.551768     -0.851552
  H      -3.278371     -3.763314     -2.515765
  H      -2.063422     -4.097041     -1.290399
  H      -1.175150     -2.172821     -2.309364
  H      -2.753520     -1.450801     -2.611448
  H      -2.875024     -0.435899     -0.515274
  H      -1.128561     -0.536365     -0.621873
  H      -1.191923     -2.719271      0.637788
  H      -1.855412     -1.384522      1.578517
  H      -8.525452      1.452627      9.021674
  H      -8.205989      0.576052     10.533299
  H      -9.854771      1.114760     10.150974
  H      -9.957632     -0.480508      8.213011
  H      -9.621061     -1.355983      9.714542
  H      -7.166433     -1.364222      9.157770
  H      -7.511253     -0.488675      7.649221
  H      -8.562388     -4.475927      6.641529
  H      -6.720208     -6.018939      5.991561
  H      -5.688324     -4.574734      5.898680
  H      -7.902469     -6.837524      3.931327
  H      -8.933667     -5.594542      4.598066
  H      -9.494802     -6.237330      2.164567
  H      -7.967390     -5.486161      1.701742
  H      -9.321249     -3.596888      1.482494
  H     -10.515120     -4.165454      2.649974
  H      -9.312526     -3.322797      4.516893
  H      -8.968324     -2.108620      3.298375
  H      -6.849282     -2.691563      4.365742
  H      -6.832676     -3.277614      2.715795
  H      -5.480196      2.996818      8.682852
  H      -3.796262      3.426849      8.316757
  H      -4.158045      2.311533      9.651526
  H      -5.051739      0.617749      7.984241
  H      -4.683952      1.726108      6.658466
  H      -2.615923      0.495544      8.574327
  H      -2.240388      1.617781      7.244318
  H      -2.961050     -1.980429      5.152731
  H      -0.207711     -2.811360      5.871075
  H      -0.963429     -3.161094      4.304398
  H      -3.003593     -3.621375      7.375215
  H      -2.560701     -5.299003      7.654215
  H      -1.006044     -2.794645      8.413875
  H      -1.453977     -4.191904      9.391994
  H       0.788906     -4.762724      9.082160
  H       0.947579     -3.767422      7.638674
  H      -0.457530     -6.491946      7.711672
  H       1.178371     -6.217095      7.108207
  H      -0.589721     -6.273908      5.286146
  H       0.415021     -4.840348      5.281937
  N      -4.450964     -2.793939      4.466103
  H      -4.874551     -2.638738      5.399613
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293609915808
  N      -3.154128     -3.914945      1.820639
  C      -2.378702     -4.981543      1.168337
  C      -2.054629     -6.122702      2.107622
  N      -3.227531     -6.465587      2.921099
  C      -4.398430     -6.965325      2.192546
  C      -5.637773     -6.726771      3.039396
  N      -5.683409     -5.333027      3.487395
  Mo     -3.940229     -4.313379      3.622518
  N      -2.709787     -5.009998      5.060787
  C      -3.055944     -6.401124      5.363581
  C      -2.871902     -7.267814      4.109583
  H      -4.100891     -6.484603      5.709947
  H      -2.433533     -6.805797      6.177939
  H      -3.494455     -8.174214      4.155875
  H      -1.825077     -7.593435      4.017262
  H      -6.508017     -6.982139      2.413265
  H      -5.649319     -7.438234      3.891991
  H      -4.488531     -6.392654      1.259041
  H      -4.299911     -8.036887      1.934036
  H      -1.421475     -4.602102      0.770262
  H      -2.931366     -5.375977      0.297365
  H      -1.275349     -5.809039      2.815608
  H      -1.672769     -6.992393      1.536152
  C      -0.821099      1.756275      4.232801
  C      -1.719760      2.490323      3.239126
  C      -3.205130      2.362926      3.551833
  O      -3.636350      0.984081      3.574608
  C      -3.875369      0.417643      2.346751
  O      -3.897239      1.049650      1.291099
  N      -4.074603     -0.912282      2.494692
  C      -4.439798     -1.766307      1.398489
  C      -3.365792     -2.762215      0.877876
  C      -3.926858     -3.267782     -0.496929
  C      -2.870406     -3.379433     -1.598615
  C      -2.210556     -2.018307     -1.887987
  C      -2.065891     -1.155358     -0.614860
  C      -2.035145     -2.003616      0.659356
  C      -8.972486      0.667992      9.736340
  C      -9.234762     -0.657100      9.020559
  C      -7.963662     -1.197665      8.398769
  O      -8.278694     -2.453340      7.743438
  C      -7.229633     -3.023409      7.085233
  O      -6.106631     -2.524998      7.029701
  N      -7.598866     -4.205333      6.523726
  C      -6.693220     -4.962482      5.683437
  C      -6.950521     -4.878339      4.145741
  C      -8.162030     -5.783895      3.817991
  C      -8.765522     -5.471299      2.449384
  C      -9.430763     -4.077559      2.462646
  C      -8.809870     -3.176111      3.544155
  C      -7.309110     -3.432781      3.690851
  C      -4.427435      2.643155      8.630884
  C      -4.351830      1.453705      7.675633
  C      -2.949222      0.877939      7.601258
  O      -2.991218     -0.219044      6.671619
  C      -1.850990     -0.970884      6.563736
  O      -0.831740     -0.773781      7.221700
  N      -2.047089     -1.927971      5.624609
  C      -1.169572     -3.046613      5.400502
  C      -1.646278     -4.436244      5.921221
  C      -2.163204     -4.319525      7.371472
  C      -1.107018     -3.884142      8.405044
  C       0.284984     -4.501628      8.144650
  C       0.188606     -5.730936      7.242512
  C      -0.372869     -5.355513      5.866898
  H      -0.957285      2.142603      5.254608
  H       0.239770      1.872283      3.970169
  H      -1.048474      0.681433      4.255858
  H      -1.546531      2.121585      2.216104
  H      -1.478274      3.566789      3.228517
  H      -3.810235      2.920590      2.823175
  H      -3.425667      2.727657      4.566008
  H      -4.147320     -1.336670      3.437058
  H      -4.712785     -1.108811      0.563713
  H      -5.335219     -2.350017      1.670933
  H      -4.457582     -4.220259     -0.345511
  H      -4.694663     -2.555315     -0.838633
  H      -3.331063     -3.780488     -2.514968
  H      -2.098911     -4.105629     -1.304791
  H      -1.224906     -2.189883     -2.348211
  H      -2.806792     -1.467983     -2.632679
  H      -2.898930     -0.440615     -0.541658
  H      -1.154717     -0.541412     -0.672446
  H      -1.198710     -2.716339      0.600769
  H      -1.848886     -1.377332      1.543902
  H      -8.576897      1.424683      9.041843
  H      -8.239222      0.544576     10.547516
  H      -9.896093      1.067261     10.176944
  H      -9.992330     -0.520616      8.232546
  H      -9.637939     -1.398641      9.728457
  H      -7.186308     -1.377827      9.158018
  H      -7.549028     -0.500298      7.654787
  H      -8.563139     -4.497183      6.643392
  H      -6.716837     -6.022943      5.984385
  H      -5.690416     -4.574682      5.895451
  H      -7.894527     -6.843586      3.922587
  H      -8.929619     -5.604540      4.590023
  H      -9.489523     -6.246301      2.157324
  H      -7.963585     -5.492978      1.693742
  H      -9.316729     -3.604664      1.474971
  H     -10.513296     -4.175453      2.638419
  H      -9.314978     -3.334315      4.509981
  H      -8.973611     -2.117139      3.293394
  H      -6.852665     -2.694999      4.360008
  H      -6.835269     -3.281193      2.709771
  H      -5.449203      3.044995      8.680674
  H      -3.762532      3.458473      8.307451
  H      -4.130261      2.355656      9.650903
  H      -5.042823      0.658105      7.997646
  H      -4.666676      1.753200      6.663192
  H      -2.607468      0.516627      8.584139
  H      -2.224209      1.631187      7.250064
  H      -2.969453     -1.972458      5.170770
  H      -0.215720     -2.805321      5.885738
  H      -0.972253     -3.150096      4.318221
  H      -3.017414     -3.626436      7.383186
  H      -2.565927     -5.302132      7.660431
  H      -1.021435     -2.789812      8.419001
  H      -1.468462     -4.184489      9.401104
  H       0.773773     -4.758703      9.096459
  H       0.938143     -3.758278      7.657361
  H      -0.458831     -6.487515      7.719389
  H       1.175885     -6.203404      7.118399
  H      -0.592525     -6.267591      5.296241
  H       0.408581     -4.831626      5.290729
  N      -4.452921     -2.788168      4.463366
  H      -4.884770     -2.632994      5.393180
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293631074051
  N      -3.146027     -3.895014      1.822731
  C      -2.370902     -4.960728      1.168687
  C      -2.040285     -6.099671      2.107826
  N      -3.212377     -6.450112      2.918630
  C      -4.379199     -6.954988      2.187127
  C      -5.621022     -6.724232      3.031975
  N      -5.674810     -5.330972      3.481595
  Mo     -3.939046     -4.301742      3.621704
  N      -2.716804     -4.998824      5.068371
  C      -3.056302     -6.393310      5.362276
  C      -2.855934     -7.253026      4.106183
  H      -4.103553     -6.485122      5.699564
  H      -2.438164     -6.797606      6.179884
  H      -3.468550     -8.166669      4.144826
  H      -1.805052     -7.566817      4.019371
  H      -6.489134     -6.982960      2.404396
  H      -5.630608     -7.436447      3.883835
  H      -4.471460     -6.381336      1.254382
  H      -4.273985     -8.025486      1.926941
  H      -1.416703     -4.580171      0.764787
  H      -2.927907     -5.358108      0.301789
  H      -1.264044     -5.781255      2.817277
  H      -1.651884     -6.966532      1.536434
  C      -0.729518      1.704359      4.240756
  C      -1.613166      2.458081      3.248079
  C      -3.100912      2.360292      3.559769
  O      -3.559437      0.990471      3.580712
  C      -3.813047      0.430326      2.352964
  O      -3.829396      1.063733      1.298291
  N      -4.031276     -0.896704      2.500779
  C      -4.429023     -1.744428      1.410940
  C      -3.376037     -2.751841      0.872467
  C      -3.975697     -3.271590     -0.480006
  C      -2.950812     -3.399249     -1.609098
  C      -2.295556     -2.044084     -1.933441
  C      -2.113714     -1.166122     -0.675415
  C      -2.049927     -1.998775      0.607839
  C      -9.051015      0.608957      9.757169
  C      -9.292200     -0.718358      9.037964
  C      -8.015600     -1.230677      8.403461
  O      -8.310868     -2.490830      7.747594
  C      -7.256979     -3.037564      7.077067
  O      -6.144641     -2.516996      7.012129
  N      -7.609422     -4.222936      6.512587
  C      -6.692707     -4.968276      5.673911
  C      -6.947183     -4.885166      4.136065
  C      -8.151629     -5.798794      3.805582
  C      -8.755942     -5.490116      2.436573
  C      -9.428180     -4.099513      2.447861
  C      -8.816787     -3.195532      3.532246
  C      -7.314730     -3.441989      3.680963
  C      -4.380340      2.712946      8.628920
  C      -4.327209      1.510157      7.688875
  C      -2.932469      0.915782      7.612594
  O      -2.992305     -0.190328      6.695023
  C      -1.858731     -0.951981      6.586513
  O      -0.833936     -0.756131      7.236367
  N      -2.067412     -1.917387      5.658899
  C      -1.186553     -3.031146      5.424628
  C      -1.657763     -4.425719      5.935210
  C      -2.178608     -4.320660      7.385011
  C      -1.128015     -3.876404      8.420041
  C       0.270039     -4.480669      8.160269
  C       0.186314     -5.708598      7.254698
  C      -0.380000     -5.338307      5.879557
  H      -0.856896      2.092136      5.263161
  H       0.333379      1.798245      3.977570
  H      -0.979314      0.634455      4.262741
  H      -1.447194      2.087411      2.224371
  H      -1.349663      3.529308      3.239203
  H      -3.694776      2.930858      2.831840
  H      -3.314888      2.727481      4.574470
  H      -4.110815     -1.318378      3.443222
  H      -4.710687     -1.085516      0.580030
  H      -5.325277     -2.316731      1.703067
  H      -4.503675     -4.221128     -0.301945
  H      -4.751288     -2.561005     -0.808550
  H      -3.437338     -3.810622     -2.507393
  H      -2.172706     -4.123481     -1.327850
  H      -1.323300     -2.225339     -2.417783
  H      -2.909974     -1.500739     -2.668361
  H      -2.941881     -0.447333     -0.588683
  H      -1.203009     -0.555456     -0.765775
  H      -1.215158     -2.711780      0.534712
  H      -1.838477     -1.362012      1.479100
  H      -8.676938      1.376450      9.062679
  H      -8.308363      0.496599     10.561369
  H      -9.978772      0.987352     10.207313
  H     -10.059021     -0.594334      8.256857
  H      -9.674113     -1.470625      9.746343
  H      -7.228268     -1.397228      9.155503
  H      -7.621773     -0.522847      7.658041
  H      -8.564689     -4.537478      6.646257
  H      -6.705829     -6.029386      5.973285
  H      -5.694504     -4.570584      5.889637
  H      -7.877086     -6.856757      3.910317
  H      -8.921261     -5.625061      4.576801
  H      -9.476188     -6.268923      2.145329
  H      -7.954090     -5.509027      1.680875
  H      -9.311842     -3.625371      1.461098
  H     -10.511005     -4.202667      2.618402
  H      -9.322206     -3.359633      4.496963
  H      -8.987885     -2.137383      3.283005
  H      -6.863777     -2.701242      4.350467
  H      -6.841380     -3.287625      2.699898
  H      -5.396546      3.128129      8.681745
  H      -3.707793      3.515491      8.289701
  H      -4.078380      2.434694      9.650107
  H      -5.026987      0.728595      8.025930
  H      -4.644164      1.800528      6.674385
  H      -2.589226      0.560234      8.597121
  H      -2.201102      1.657466      7.250243
  H      -2.989157     -1.957624      5.203886
  H      -0.232831     -2.789149      5.909602
  H      -0.990657     -3.126414      4.341229
  H      -3.040544     -3.637157      7.398445
  H      -2.570908     -5.308747      7.669722
  H      -1.051638     -2.781407      8.433803
  H      -1.487444     -4.179796      9.415817
  H       0.759683     -4.736850      9.111830
  H       0.917404     -3.730045      7.676404
  H      -0.451877     -6.473560      7.730479
  H       1.178914     -6.169683      7.129565
  H      -0.595966     -6.253256      5.312151
  H       0.396825     -4.811848      5.299410
  N      -4.458863     -2.778082      4.460656
  H      -4.904164     -2.624540      5.384502
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293653922268
  N      -3.146194     -3.893495      1.821350
  C      -2.374334     -4.959876      1.164837
  C      -2.039554     -6.097529      2.103821
  N      -3.209135     -6.448691      2.917834
  C      -4.376667     -6.957055      2.189766
  C      -5.616792     -6.727638      3.037328
  N      -5.671642     -5.333739      3.485458
  Mo     -3.937752     -4.301386      3.621620
  N      -2.718062     -4.997711      5.070601
  C      -3.052833     -6.393697      5.361946
  C      -2.849215     -7.251137      4.104769
  H      -4.100164     -6.489158      5.698155
  H      -2.434203     -6.797521      6.179372
  H      -3.458178     -8.167302      4.142559
  H      -1.797194     -7.560767      4.017292
  H      -6.486144     -6.987873      2.412212
  H      -5.623850     -7.438836      3.890004
  H      -4.473152     -6.385123      1.256440
  H      -4.269077     -8.027576      1.930742
  H      -1.422198     -4.580125      0.755588
  H      -2.935627     -5.358428      0.301163
  H      -1.262003     -5.777709      2.811282
  H      -1.651521     -6.964317      1.532037
  C      -0.710084      1.700854      4.248705
  C      -1.592117      2.454744      3.254718
  C      -3.080253      2.359516      3.564229
  O      -3.541470      0.990811      3.585446
  C      -3.797267      0.431260      2.357962
  O      -3.813348      1.064593      1.303390
  N      -4.018107     -0.895320      2.505968
  C      -4.427503     -1.741447      1.418873
  C      -3.379443     -2.749536      0.872482
  C      -3.987033     -3.268589     -0.476541
  C      -2.969645     -3.394588     -1.612411
  C      -2.317191     -2.039064     -1.939914
  C      -2.124525     -1.163031     -0.682087
  C      -2.054106     -1.997470      0.599893
  C      -9.104697      0.601980      9.739806
  C      -9.328366     -0.735464      9.033758
  C      -8.048645     -1.229562      8.390721
  O      -8.327513     -2.500044      7.748060
  C      -7.270351     -3.034900      7.072599
  O      -6.165534     -2.499798      6.998749
  N      -7.611442     -4.226151      6.513651
  C      -6.688920     -4.965960      5.676344
  C      -6.944565     -4.888311      4.138876
  C      -8.147577     -5.804655      3.811592
  C      -8.753128     -5.500710      2.442114
  C      -9.428687     -4.111703      2.450859
  C      -8.817436     -3.203268      3.531730
  C      -7.314891     -3.446751      3.679661
  C      -4.346476      2.733488      8.633781
  C      -4.302582      1.531345      7.692525
  C      -2.913137      0.924515      7.618026
  O      -2.981576     -0.180496      6.699509
  C      -1.852035     -0.947572      6.587648
  O      -0.822910     -0.753501      7.231392
  N      -2.070078     -1.917196      5.666646
  C      -1.189012     -3.029156      5.425661
  C      -1.656910     -4.424857      5.935484
  C      -2.174865     -4.322557      7.386499
  C      -1.122249     -3.877889      8.418663
  C       0.272991     -4.490680      8.161454
  C       0.185728     -5.714474      7.250236
  C      -0.378535     -5.336086      5.876388
  H      -0.835798      2.090744      5.270421
  H       0.352863      1.791087      3.984417
  H      -0.962303      0.631521      4.272217
  H      -1.425405      2.083006      2.231435
  H      -1.327395      3.525675      3.245011
  H      -3.672007      2.930619      2.834984
  H      -3.295578      2.727973      4.578189
  H      -4.099696     -1.317142      3.447906
  H      -4.716029     -1.082830      0.590119
  H      -5.321325     -2.312439      1.719962
  H      -4.512303     -4.219191     -0.296434
  H      -4.765679     -2.558862     -0.799849
  H      -3.462342     -3.804714     -2.507969
  H      -2.189477     -4.119219     -1.337703
  H      -1.348953     -2.219956     -2.432424
  H      -2.937628     -1.494785     -2.669013
  H      -2.949494     -0.441501     -0.588660
  H      -1.212367     -0.555403     -0.778326
  H      -1.220243     -2.710919      0.520884
  H      -1.836241     -1.361605      1.470259
  H      -8.754660      1.371200      9.034857
  H      -8.349884      0.510042     10.535231
  H     -10.034036      0.965435     10.198896
  H     -10.105119     -0.632269      8.259479
  H      -9.688825     -1.488811      9.752164
  H      -7.251484     -1.375200      9.136662
  H      -7.675277     -0.520654      7.635805
  H      -8.561473     -4.552674      6.655526
  H      -6.694069     -6.026429      5.978293
  H      -5.693360     -4.560862      5.890950
  H      -7.871731     -6.861937      3.920119
  H      -8.916907     -5.628732      4.582578
  H      -9.472233     -6.281545      2.153366
  H      -7.952141     -5.520089      1.685598
  H      -9.316212     -3.639960      1.462484
  H     -10.510886     -4.217334      2.624202
  H      -9.321358     -3.365467      4.497529
  H      -8.990394     -2.146135      3.279446
  H      -6.864844     -2.703506      4.346958
  H      -6.842474     -3.294402      2.697816
  H      -5.359247      3.156885      8.686472
  H      -3.667071      3.530974      8.296377
  H      -4.047650      2.451430      9.654886
  H      -5.010518      0.756074      8.027011
  H      -4.614372      1.825720      6.677534
  H      -2.574504      0.564604      8.602583
  H      -2.174726      1.660212      7.258074
  H      -2.992484     -1.953521      5.212957
  H      -0.233858     -2.786688      5.907606
  H      -0.997220     -3.122267      4.341310
  H      -3.037630     -3.640117      7.402903
  H      -2.565620     -5.311403      7.670801
  H      -1.040061     -2.783224      8.425013
  H      -1.482747     -4.172862      9.416506
  H       0.758291     -4.753777      9.113263
  H       0.926175     -3.742363      7.681798
  H      -0.454487     -6.480233      7.721900
  H       1.177346     -6.177258      7.123526
  H      -0.592728     -6.247567      5.302741
  H       0.399597     -4.805807      5.301524
  N      -4.457063     -2.776864      4.459337
  H      -4.907168     -2.621622      5.380495
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293680525781
  N      -3.143143     -3.888951      1.820830
  C      -2.373836     -4.954968      1.161052
  C      -2.033774     -6.091395      2.099227
  N      -3.201543     -6.445377      2.914945
  C      -4.369379     -6.955936      2.189024
  C      -5.608568     -6.728688      3.038521
  N      -5.664082     -5.335116      3.487651
  Mo     -3.931977     -4.299827      3.622288
  N      -2.716088     -4.998540      5.072960
  C      -3.048846     -6.396044      5.359016
  C      -2.839078     -7.249258      4.100229
  H      -4.097206     -6.494593      5.691083
  H      -2.432678     -6.801490      6.177593
  H      -3.443922     -8.168315      4.134794
  H      -1.785580     -7.553584      4.012971
  H      -6.478362     -6.988903      2.414134
  H      -5.614443     -7.440501      3.890664
  H      -4.469343     -6.385067      1.255496
  H      -4.259812     -8.026351      1.930310
  H      -1.424364     -4.575358      0.745722
  H      -2.939155     -5.354819      0.300424
  H      -1.256417     -5.769709      2.806076
  H      -1.644303     -6.956999      1.526555
  C      -0.685320      1.704999      4.248617
  C      -1.566943      2.459527      3.255409
  C      -3.054697      2.364079      3.563899
  O      -3.516162      0.995657      3.587542
  C      -3.773724      0.434763      2.361166
  O      -3.789008      1.066600      1.305837
  N      -3.999352     -0.890932      2.510837
  C      -4.422552     -1.734920      1.426743
  C      -3.384300     -2.747599      0.871099
  C      -4.008573     -3.272039     -0.468234
  C      -3.005897     -3.399976     -1.617064
  C      -2.359553     -2.044849     -1.957037
  C      -2.145157     -1.167567     -0.703464
  C      -2.060764     -1.999145      0.579624
  C      -9.166291      0.578975      9.734377
  C      -9.366198     -0.767412      9.038524
  C      -8.083988     -1.234333      8.379764
  O      -8.343276     -2.514034      7.747593
  C      -7.282419     -3.035096      7.066895
  O      -6.185583     -2.485015      6.985427
  N      -7.611129     -4.232382      6.513258
  C      -6.682347     -4.964781      5.676616
  C      -6.937494     -4.889254      4.139416
  C      -8.140587     -5.805189      3.811477
  C      -8.744569     -5.501690      2.441118
  C      -9.420562     -4.112888      2.449216
  C      -8.809284     -3.203945      3.530100
  C      -7.306729     -3.447235      3.678960
  C      -4.307203      2.761739      8.633164
  C      -4.273937      1.556145      7.695953
  C      -2.889957      0.936707      7.624263
  O      -2.968428     -0.171821      6.710600
  C      -1.843589     -0.945407      6.597533
  O      -0.810208     -0.753879      7.235504
  N      -2.072087     -1.920180      5.685312
  C      -1.190443     -3.029338      5.436665
  C      -1.657445     -4.426844      5.941772
  C      -2.179435     -4.327937      7.391259
  C      -1.129903     -3.882879      8.426126
  C       0.264749     -4.500270      8.175242
  C       0.179094     -5.721240      7.259948
  C      -0.377504     -5.336078      5.884547
  H      -0.811636      2.092246      5.271112
  H       0.377673      1.796247      3.984496
  H      -0.935970      0.635180      4.268910
  H      -1.399215      2.089300      2.231776
  H      -1.302964      3.530781      3.246691
  H      -3.645632      2.933720      2.832713
  H      -3.271510      2.735248      4.576642
  H      -4.085175     -1.311829      3.452665
  H      -4.716015     -1.076199      0.599819
  H      -5.315789     -2.301150      1.737893
  H      -4.527200     -4.224436     -0.278699
  H      -4.794647     -2.566879     -0.783535
  H      -3.510554     -3.812406     -2.504947
  H      -2.221467     -4.123552     -1.350917
  H      -1.399847     -2.225744     -2.466120
  H      -2.992942     -1.502137     -2.676166
  H      -2.964340     -0.441116     -0.599443
  H      -1.230488     -0.566069     -0.813610
  H      -1.229293     -2.714426      0.492515
  H      -1.830622     -1.360463      1.444582
  H      -8.850583      1.353933      9.019656
  H      -8.394980      0.511558     10.516316
  H     -10.096682      0.919125     10.208978
  H     -10.156322     -0.688211      8.275108
  H      -9.696999     -1.525750      9.765848
  H      -7.273521     -1.356670      9.115429
  H      -7.738393     -0.520814      7.615857
  H      -8.555861     -4.570542      6.662008
  H      -6.679445     -6.025070      5.979258
  H      -5.689584     -4.552768      5.891204
  H      -7.865743     -6.862519      3.921559
  H      -8.910630     -5.627176      4.581263
  H      -9.464117     -6.282351      2.152646
  H      -7.943643     -5.522187      1.684617
  H      -9.309157     -3.641348      1.460535
  H     -10.502709     -4.219245      2.623211
  H      -9.313566     -3.366102      4.495624
  H      -8.981854     -2.146818      3.277417
  H      -6.857609     -2.704361      4.347354
  H      -6.832702     -3.294933      2.697972
  H      -5.316094      3.194325      8.684392
  H      -3.620834      3.552064      8.292998
  H      -4.010860      2.480784      9.655306
  H      -4.989150      0.788140      8.032073
  H      -4.582370      1.850403      6.679839
  H      -2.554051      0.578620      8.610374
  H      -2.144953      1.663743      7.260242
  H      -2.993410     -1.951443      5.230109
  H      -0.235734     -2.788393      5.920374
  H      -0.997532     -3.117424      4.352050
  H      -3.042992     -3.646563      7.406459
  H      -2.569347     -5.317767      7.673208
  H      -1.044945     -2.788345      8.429048
  H      -1.494639     -4.173523      9.423691
  H       0.744360     -4.766746      9.128929
  H       0.922056     -3.752729      7.699889
  H      -0.466236     -6.486753      7.725065
  H       1.170154     -6.185846      7.136504
  H      -0.587473     -6.244321      5.304394
  H       0.404048     -4.802011      5.318023
  N      -4.450600     -2.775297      4.460444
  H      -4.906502     -2.619542      5.378505
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293700182866
  N      -3.143993     -3.887275      1.822136
  C      -2.377270     -4.953013      1.159077
  C      -2.033509     -6.089330      2.095998
  N      -3.199521     -6.445293      2.914083
  C      -4.367986     -6.957356      2.190379
  C      -5.606153     -6.730539      3.041553
  N      -5.661075     -5.337172      3.490499
  Mo     -3.929264     -4.300181      3.624530
  N      -2.714319     -5.000120      5.074392
  C      -3.044790     -6.398566      5.357772
  C      -2.833743     -7.249889      4.097946
  H      -4.093037     -6.499178      5.689418
  H      -2.428262     -6.804586      6.176031
  H      -3.436812     -8.170100      4.132336
  H      -1.779788     -7.551862      4.008768
  H      -6.476559     -6.990971      2.418121
  H      -5.610867     -7.442337      3.893760
  H      -4.470237     -6.388030      1.256234
  H      -4.257908     -8.028027      1.932788
  H      -1.429489     -4.573948      0.739477
  H      -2.945207     -5.352781      0.299981
  H      -1.255619     -5.766700      2.801780
  H      -1.643881     -6.953993      1.521990
  C      -0.668690      1.695894      4.246585
  C      -1.551952      2.455340      3.259023
  C      -3.038571      2.362240      3.572803
  O      -3.502199      0.994519      3.597326
  C      -3.765360      0.435118      2.371485
  O      -3.781481      1.067725      1.316523
  N      -3.994128     -0.890088      2.520296
  C      -4.422004     -1.731476      1.435698
  C      -3.387349     -2.744894      0.874859
  C      -4.017274     -3.268643     -0.462020
  C      -3.019581     -3.393059     -1.616031
  C      -2.377244     -2.036150     -1.956464
  C      -2.152364     -1.163551     -0.701304
  C      -2.064098     -1.998189      0.579483
  C      -9.211588      0.569476      9.724073
  C      -9.390863     -0.786627      9.041918
  C      -8.109923     -1.229625      8.364052
  O      -8.353885     -2.518041      7.744233
  C      -7.291247     -3.030446      7.060052
  O      -6.200545     -2.469682      6.970601
  N      -7.611329     -4.233895      6.514294
  C      -6.679110     -4.962475      5.678476
  C      -6.934394     -4.890321      4.141084
  C      -8.136637     -5.808285      3.815266
  C      -8.742025     -5.507248      2.444805
  C      -9.421979     -4.120529      2.453117
  C      -8.808030     -3.208013      3.529990
  C      -7.304745     -3.449603      3.676534
  C      -4.283261      2.783277      8.621067
  C      -4.254802      1.576187      7.685750
  C      -2.876699      0.942828      7.625436
  O      -2.961031     -0.168756      6.715801
  C      -1.837960     -0.944357      6.600186
  O      -0.800805     -0.752405      7.232095
  N      -2.073477     -1.922279      5.693790
  C      -1.191802     -3.029225      5.437652
  C      -1.655357     -4.428183      5.942374
  C      -2.176039     -4.330916      7.392316
  C      -1.125553     -3.888009      8.427230
  C       0.267642     -4.508666      8.175694
  C       0.179250     -5.727562      7.258129
  C      -0.374236     -5.335874      5.883120
  H      -0.792581      2.077942      5.271310
  H       0.393867      1.787914      3.980518
  H      -0.919450      0.626030      4.261810
  H      -1.388239      2.088411      2.233600
  H      -1.286176      3.526261      3.252680
  H      -3.630568      2.933236      2.843463
  H      -3.251520      2.734065      4.586258
  H      -4.080155     -1.312866      3.461459
  H      -4.717657     -1.071470      0.610670
  H      -5.314898     -2.296634      1.749952
  H      -4.531714     -4.223222     -0.271953
  H      -4.807502     -2.566078     -0.772579
  H      -3.528348     -3.804296     -2.502075
  H      -2.232634     -4.116021     -1.355005
  H      -1.421909     -2.213370     -2.475106
  H      -3.017964     -1.491932     -2.667979
  H      -2.967657     -0.433960     -0.589910
  H      -1.235222     -0.566302     -0.814224
  H      -1.234239     -2.714751      0.487884
  H      -1.829314     -1.360587      1.443824
  H      -8.932241      1.347158      8.997413
  H      -8.422358      0.528581     10.489777
  H     -10.140231      0.888429     10.216400
  H     -10.196027     -0.732713      8.292091
  H      -9.690368     -1.547319      9.780287
  H      -7.284889     -1.329313      9.086747
  H      -7.792976     -0.513818      7.589802
  H      -8.552648     -4.579044      6.668183
  H      -6.671080     -6.022182      5.982850
  H      -5.687991     -4.545990      5.891863
  H      -7.860425     -6.865088      3.926609
  H      -8.906653     -5.629535      4.584893
  H      -9.459698     -6.289997      2.157111
  H      -7.941608     -5.525868      1.687659
  H      -9.316728     -3.650571      1.462982
  H     -10.502972     -4.229827      2.632488
  H      -9.309769     -3.367677      4.497118
  H      -8.981800     -2.151668      3.274716
  H      -6.855738     -2.704915      4.342947
  H      -6.831625     -3.299775      2.694798
  H      -5.287944      3.226547      8.663138
  H      -3.586047      3.565986      8.285345
  H      -3.998451      2.501353      9.646227
  H      -4.979850      0.815021      8.016755
  H      -4.552867      1.872654      6.667143
  H      -2.550263      0.586359      8.615349
  H      -2.121592      1.659711      7.261898
  H      -2.994852     -1.950349      5.239225
  H      -0.235534     -2.788527      5.918529
  H      -1.002382     -3.114667      4.352138
  H      -3.039124     -3.649102      7.408703
  H      -2.565527     -5.321163      7.673308
  H      -1.038598     -2.793649      8.430852
  H      -1.490828     -4.178153      9.424786
  H       0.746467     -4.777097      9.129208
  H       0.926273     -3.761871      7.701066
  H      -0.470297     -6.491489      7.720112
  H       1.168656     -6.195415      7.134661
  H      -0.582103     -6.240815      5.297181
  H       0.408865     -4.797940      5.322561
  N      -4.447286     -2.775061      4.462534
  H      -4.906486     -2.619171      5.378826
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293712745079
  N      -3.136028     -3.872268      1.826471
  C      -2.370501     -4.937358      1.160846
  C      -2.021915     -6.072860      2.096764
  N      -3.187575     -6.434969      2.912948
  C      -4.353071     -6.949611      2.186726
  C      -5.593322     -6.726730      3.035595
  N      -5.652199     -5.334153      3.486299
  Mo     -3.924320     -4.291493      3.626735
  N      -2.717174     -4.995000      5.081415
  C      -3.044027     -6.395781      5.356689
  C      -2.820698     -7.241163      4.095282
  H      -4.093965     -6.502101      5.680879
  H      -2.431388     -6.802495      6.177639
  H      -3.416474     -8.166405      4.123914
  H      -1.763993     -7.534196      4.009483
  H      -6.461681     -6.988289      2.409888
  H      -5.598148     -7.439528      3.886964
  H      -4.455594     -6.380565      1.252503
  H      -4.239807     -8.019939      1.928939
  H      -1.425068     -4.558481      0.736055
  H      -2.941632     -5.338348      0.304433
  H      -1.246536     -5.747065      2.803980
  H      -1.627499     -6.934920      1.522128
  C      -0.592101      1.658868      4.236615
  C      -1.466452      2.433052      3.252639
  C      -2.953294      2.362236      3.571518
  O      -3.435861      1.001060      3.599925
  C      -3.714681      0.444245      2.376383
  O      -3.730598      1.076164      1.320904
  N      -3.959009     -0.877824      2.527945
  C      -4.411205     -1.714245      1.449306
  C      -3.394196     -2.736865      0.874968
  C      -4.054305     -3.270330     -0.442891
  C      -3.082912     -3.402177     -1.618605
  C      -2.450853     -2.047003     -1.983533
  C      -2.191037     -1.168737     -0.738962
  C      -2.076200     -1.995201      0.545079
  C      -9.310839      0.495771      9.758020
  C      -9.453448     -0.863944      9.074849
  C      -8.174828     -1.255445      8.361375
  O      -8.389389     -2.549197      7.742643
  C      -7.321459     -3.035413      7.047978
  O      -6.244655     -2.450250      6.949253
  N      -7.620518     -4.245278      6.504357
  C      -6.676912     -4.961181      5.670716
  C      -6.929189     -4.891448      4.132629
  C      -8.127297     -5.815175      3.806460
  C      -8.734273     -5.517738      2.435825
  C      -9.419900     -4.133825      2.443053
  C      -8.808836     -3.217786      3.518660
  C      -7.304399     -3.453369      3.664701
  C      -4.220804      2.856643      8.596275
  C      -4.214179      1.637454      7.676376
  C      -2.849968      0.973661      7.632594
  O      -2.952780     -0.148466      6.737765
  C      -1.836350     -0.933470      6.620506
  O      -0.793069     -0.744070      7.243181
  N      -2.086269     -1.918127      5.726025
  C      -1.203535     -3.020862      5.457119
  C      -1.662934     -4.423521      5.954764
  C      -2.188102     -4.332919      7.403422
  C      -1.142294     -3.886207      8.441388
  C       0.254025     -4.501212      8.192471
  C       0.172382     -5.718887      7.272832
  C      -0.378511     -5.326811      5.896740
  H      -0.710711      2.038014      5.263057
  H       0.471431      1.738853      3.970385
  H      -0.855970      0.592134      4.248161
  H      -1.311169      2.065291      2.226223
  H      -1.184581      3.499889      3.246929
  H      -3.539211      2.940292      2.842858
  H      -3.157563      2.739151      4.584890
  H      -4.047420     -1.297841      3.469833
  H      -4.713421     -1.053027      0.627699
  H      -5.304224     -2.270242      1.778937
  H      -4.562212     -4.224703     -0.234318
  H      -4.853282     -2.571738     -0.740122
  H      -3.610858     -3.821376     -2.489505
  H      -2.288223     -4.120988     -1.369521
  H      -1.510617     -2.225742     -2.528570
  H      -3.112164     -1.506665     -2.678986
  H      -2.999001     -0.433631     -0.612188
  H      -1.273411     -0.577476     -0.876751
  H      -1.248949     -2.712574      0.439982
  H      -1.821218     -1.350965      1.398632
  H      -9.087695      1.287517      9.027214
  H      -8.497562      0.485992     10.499188
  H     -10.236663      0.772829     10.280145
  H     -10.279965     -0.840246      8.346970
  H      -9.702466     -1.638857      9.817177
  H      -7.328182     -1.327283      9.061884
  H      -7.905039     -0.525546      7.582280
  H      -8.551594     -4.611757      6.670374
  H      -6.658120     -6.020881      5.974316
  H      -5.690619     -4.534617      5.886994
  H      -7.846408     -6.870651      3.917935
  H      -8.898673     -5.639674      4.575469
  H      -9.448654     -6.303870      2.149175
  H      -7.934164     -5.533654      1.678240
  H      -9.316674     -3.664526      1.452372
  H     -10.500372     -4.247158      2.622917
  H      -9.308827     -3.378583      4.486428
  H      -8.987111     -2.162431      3.262347
  H      -6.857859     -2.705831      4.329543
  H      -6.832326     -3.304824      2.682235
  H      -5.214956      3.323934      8.625520
  H      -3.503234      3.618307      8.255039
  H      -3.949312      2.581812      9.626932
  H      -4.957730      0.896165      8.011872
  H      -4.499754      1.928174      6.652614
  H      -2.536460      0.624988      8.629539
  H      -2.077517      1.668752      7.263090
  H      -3.007043     -1.940524      5.270319
  H      -0.245887     -2.781353      5.935804
  H      -1.017791     -3.098557      4.370227
  H      -3.054734     -3.655770      7.418848
  H      -2.571813     -5.326311      7.681354
  H      -1.060057     -2.791399      8.446712
  H      -1.508916     -4.178481      9.437878
  H       0.730997     -4.769326      9.147043
  H       0.911102     -3.750956      7.721359
  H      -0.476742     -6.485118      7.731609
  H       1.163415     -6.183767      7.151664
  H      -0.581869     -6.231355      5.308696
  H       0.404145     -4.784875      5.339537
  N      -4.445712     -2.766071      4.462719
  H      -4.918225     -2.610636      5.372276
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293738073355
  N      -3.137947     -3.875553      1.832357
  C      -2.368404     -4.938739      1.168214
  C      -2.023353     -6.076465      2.103092
  N      -3.190629     -6.438512      2.917126
  C      -4.354985     -6.951725      2.188214
  C      -5.596908     -6.727500      3.034457
  N      -5.655281     -5.335231      3.485572
  Mo     -3.926060     -4.294731      3.631839
  N      -2.717871     -4.999183      5.084810
  C      -3.046340     -6.399430      5.360922
  C      -2.825439     -7.245579      4.099580
  H      -4.095973     -6.504239      5.686567
  H      -2.433054     -6.806157      6.181425
  H      -3.423518     -8.169283      4.128730
  H      -1.769471     -7.541196      4.013526
  H      -6.463895     -6.988483      2.406572
  H      -5.603852     -7.440708      3.885540
  H      -4.454139     -6.382600      1.253677
  H      -4.242964     -8.022276      1.930807
  H      -1.420866     -4.558279      0.749325
  H      -2.934491     -5.337581      0.307563
  H      -1.248615     -5.752508      2.811791
  H      -1.629139     -6.938233      1.528010
  C      -0.604042      1.664676      4.214987
  C      -1.489673      2.438464      3.240498
  C      -2.973908      2.361623      3.572298
  O      -3.451162      0.998360      3.602672
  C      -3.733967      0.441719      2.379986
  O      -3.756670      1.074901      1.325164
  N      -3.973971     -0.881207      2.530803
  C      -4.415947     -1.718617      1.448960
  C      -3.393022     -2.739126      0.881125
  C      -4.044576     -3.271519     -0.441536
  C      -3.066537     -3.395327     -1.612698
  C      -2.438832     -2.036029     -1.969685
  C      -2.182154     -1.163758     -0.720162
  C      -2.073955     -1.995289      0.561449
  C      -9.310672      0.483517      9.772803
  C      -9.455171     -0.872689      9.083359
  C      -8.179307     -1.260527      8.363008
  O      -8.396785     -2.550200      7.737315
  C      -7.326482     -3.040012      7.049241
  O      -6.246223     -2.460058      6.959090
  N      -7.627381     -4.247989      6.502016
  C      -6.684015     -4.964943      5.669147
  C      -6.932703     -4.891047      4.130430
  C      -8.132537     -5.811164      3.799728
  C      -8.733512     -5.509626      2.427223
  C      -9.416681     -4.124662      2.435057
  C      -8.806537     -3.211452      3.513517
  C      -7.303224     -3.451204      3.665302
  C      -4.200236      2.870700      8.577936
  C      -4.198345      1.648558      7.661891
  C      -2.838154      0.976470      7.624201
  O      -2.945585     -0.149885      6.734875
  C      -1.830135     -0.936324      6.616586
  O      -0.786012     -0.747784      7.237867
  N      -2.081869     -1.921428      5.722630
  C      -1.201556     -3.026574      5.454944
  C      -1.662264     -4.427786      5.956081
  C      -2.185814     -4.333427      7.405170
  C      -1.138051     -3.888720      8.442346
  C       0.257586     -4.503307      8.189978
  C       0.172145     -5.723680      7.274489
  C      -0.378718     -5.332806      5.898271
  H      -0.717729      2.039025      5.243824
  H       0.457212      1.752149      3.942195
  H      -0.862002      0.596529      4.224505
  H      -1.341909      2.074085      2.211808
  H      -1.211591      3.506247      3.235594
  H      -3.568182      2.938410      2.849498
  H      -3.170390      2.736287      4.587921
  H      -4.058412     -1.302718      3.472451
  H      -4.712519     -1.056384      0.626202
  H      -5.311161     -2.276643      1.769476
  H      -4.549892     -4.228361     -0.238231
  H      -4.844982     -2.575488     -0.740651
  H      -3.587837     -3.814382     -2.487579
  H      -2.269566     -4.110858     -1.361447
  H      -1.498308     -2.207863     -2.516352
  H      -3.102348     -1.494048     -2.661796
  H      -2.989456     -0.427864     -0.593338
  H      -1.263098     -0.573235     -0.851112
  H      -1.245882     -2.711949      0.458290
  H      -1.824238     -1.353966      1.418838
  H      -9.090525      1.279154      9.045253
  H      -8.494746      0.470898     10.511032
  H     -10.234736      0.757472     10.299708
  H     -10.284375     -0.845628      8.358626
  H      -9.701310     -1.651740      9.822306
  H      -7.330108     -1.337119      9.059844
  H      -7.912033     -0.526198      7.587269
  H      -8.562417     -4.608602      6.658511
  H      -6.669491     -6.025423      5.970120
  H      -5.696888     -4.541771      5.888381
  H      -7.854965     -6.867565      3.910129
  H      -8.906364     -5.634957      4.566114
  H      -9.447157     -6.294184      2.134697
  H      -7.929269     -5.523696      1.673871
  H      -9.309944     -3.654152      1.445343
  H     -10.497727     -4.236298      2.612319
  H      -9.310370     -3.371119      4.479541
  H      -8.980755     -2.155418      3.257222
  H      -6.858415     -2.706643      4.334651
  H      -6.826550     -3.300216      2.685540
  H      -5.190986      3.345545      8.600827
  H      -3.475490      3.625797      8.237123
  H      -3.935427      2.597563      9.610723
  H      -4.946704      0.912413      7.997816
  H      -4.480039      1.937824      6.636773
  H      -2.529108      0.631501      8.623885
  H      -2.060468      1.664396      7.252589
  H      -3.003204     -1.944216      5.267951
  H      -0.242470     -2.787932      5.931163
  H      -1.018289     -3.106865      4.367795
  H      -3.050521     -3.653852      7.420034
  H      -2.571674     -5.325528      7.684752
  H      -1.056408     -2.793856      8.450990
  H      -1.503309     -4.183871      9.438533
  H       0.737870     -4.767874      9.143956
  H       0.912896     -3.754248      7.714547
  H      -0.478816     -6.486572      7.736240
  H       1.161594     -6.192030      7.153566
  H      -0.582554     -6.237186      5.310149
  H       0.404289     -4.791108      5.341335
  N      -4.447199     -2.768981      4.468463
  H      -4.917191     -2.614640      5.379458
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293756157501
  N      -3.138532     -3.872875      1.838736
  C      -2.365739     -4.934155      1.175115
  C      -2.021467     -6.073068      2.108991
  N      -3.189373     -6.437313      2.920731
  C      -4.351566     -6.951244      2.188965
  C      -5.595253     -6.728948      3.032984
  N      -5.656183     -5.337007      3.484820
  Mo     -3.928751     -4.294857      3.636637
  N      -2.721381     -4.999499      5.090224
  C      -3.048287     -6.400285      5.365207
  C      -2.825197     -7.244991      4.103151
  H      -4.098097     -6.506493      5.690034
  H      -2.434994     -6.806350      6.185890
  H      -3.422038     -8.169583      4.130482
  H      -1.768714     -7.539240      4.018581
  H      -6.460925     -6.990789      2.403589
  H      -5.602565     -7.442616      3.883656
  H      -4.448977     -6.381248      1.254735
  H      -4.238013     -8.021438      1.930865
  H      -1.417461     -4.551726      0.759726
  H      -2.929341     -5.332073      0.312466
  H      -1.247671     -5.749427      2.818913
  H      -1.625784     -6.933817      1.533445
  C      -0.589406      1.655831      4.203392
  C      -1.479576      2.432675      3.235119
  C      -2.962185      2.358862      3.575751
  O      -3.442820      0.996762      3.607151
  C      -3.733293      0.442375      2.385301
  O      -3.758941      1.076771      1.331280
  N      -3.975031     -0.880301      2.535708
  C      -4.418726     -1.716756      1.454059
  C      -3.396500     -2.737798      0.886222
  C      -4.050452     -3.272852     -0.434121
  C      -3.076097     -3.391859     -1.608485
  C      -2.456362     -2.029774     -1.967414
  C      -2.190997     -1.159689     -0.718011
  C      -2.078801     -1.992777      0.562534
  C      -9.336839      0.462838      9.777280
  C      -9.479189     -0.890907      9.082593
  C      -8.203226     -1.272624      8.359112
  O      -8.417482     -2.560227      7.728156
  C      -7.342463     -3.048637      7.046193
  O      -6.262347     -2.467530      6.961947
  N      -7.638982     -4.256284      6.496069
  C      -6.691609     -4.971002      5.665981
  C      -6.935918     -4.895317      4.126749
  C      -8.133330     -5.816612      3.791247
  C      -8.729491     -5.514109      2.416859
  C      -9.414469     -4.130048      2.423726
  C      -8.809792     -3.217041      3.505135
  C      -7.306998     -3.455477      3.662939
  C      -4.155124      2.900353      8.572501
  C      -4.169236      1.673087      7.663350
  C      -2.815557      0.988256      7.623372
  O      -2.936569     -0.142733      6.741643
  C      -1.824742     -0.933553      6.618044
  O      -0.775925     -0.745969      7.231526
  N      -2.084356     -1.920830      5.728371
  C      -1.205477     -3.026592      5.457295
  C      -1.664640     -4.427766      5.959679
  C      -2.186003     -4.333064      7.409630
  C      -1.136957     -3.885200      8.444077
  C       0.259725     -4.495782      8.188546
  C       0.174440     -5.718599      7.276136
  C      -0.380765     -5.332295      5.900564
  H      -0.696591      2.029186      5.233349
  H       0.470335      1.742365      3.924787
  H      -0.849018      0.588098      4.213514
  H      -1.339104      2.069003      2.205129
  H      -1.198848      3.499684      3.230054
  H      -3.559750      2.938126      2.857735
  H      -3.151085      2.732011      4.593217
  H      -4.057368     -1.301882      3.477283
  H      -4.713887     -1.053289      0.631717
  H      -5.315003     -2.273655      1.773112
  H      -4.551323     -4.231541     -0.228819
  H      -4.854724     -2.579931     -0.730370
  H      -3.597877     -3.813700     -2.481765
  H      -2.274274     -4.103083     -1.360004
  H      -1.520787     -2.197368     -2.523716
  H      -3.128247     -1.487981     -2.651561
  H      -2.995358     -0.421318     -0.586818
  H      -1.271177     -0.571171     -0.852502
  H      -1.250298     -2.708336      0.455820
  H      -1.826643     -1.352468      1.420101
  H      -9.117253      1.261662      9.053027
  H      -8.521014      0.448252     10.515617
  H     -10.261438      0.733532     10.304957
  H     -10.309243     -0.862605      8.358837
  H      -9.722855     -1.673463      9.818671
  H      -7.352806     -1.350130      9.054252
  H      -7.939130     -0.534237      7.586150
  H      -8.574368     -4.618257      6.647586
  H      -6.677082     -6.032031      5.965222
  H      -5.705907     -4.546754      5.889495
  H      -7.854765     -6.872868      3.901355
  H      -8.910066     -5.642541      4.555126
  H      -9.440360     -6.299404      2.119811
  H      -7.921689     -5.525323      1.667272
  H      -9.304518     -3.658522      1.434883
  H     -10.496000     -4.243209      2.596892
  H      -9.317228     -3.377577      4.469221
  H      -8.983911     -2.161059      3.248656
  H      -6.865980     -2.711304      4.335212
  H      -6.826930     -3.301936      2.685160
  H      -5.140699      3.385720      8.596103
  H      -3.423550      3.645718      8.224855
  H      -3.889426      2.629986      9.605775
  H      -4.922925      0.946339      8.007186
  H      -4.453085      1.959022      6.637963
  H      -2.505791      0.646085      8.623869
  H      -2.033321      1.667198      7.245265
  H      -3.007102     -1.942487      5.276003
  H      -0.244318     -2.787941      5.929099
  H      -1.027581     -3.106901      4.369208
  H      -3.051931     -3.654983      7.425359
  H      -2.569755     -5.325574      7.690793
  H      -1.058256     -2.790099      8.452313
  H      -1.499012     -4.181244      9.441141
  H       0.743866     -4.756893      9.141540
  H       0.911557     -3.745929      7.709575
  H      -0.472965     -6.481948      7.741943
  H       1.164590     -6.185276      7.153756
  H      -0.585087     -6.238404      5.315258
  H       0.399946     -4.791054      5.339895
  N      -4.452257     -2.769798      4.473664
  H      -4.923998     -2.616598      5.383945
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293778237706
  N      -3.135765     -3.865771      1.849728
  C      -2.357713     -4.923367      1.186095
  C      -2.013388     -6.064001      2.118067
  N      -3.182242     -6.433296      2.925727
  C      -4.340764     -6.948562      2.189369
  C      -5.587231     -6.730297      3.030034
  N      -5.652498     -5.339216      3.484464
  Mo     -3.928695     -4.293615      3.645210
  N      -2.725351     -5.000518      5.100745
  C      -3.049708     -6.402621      5.371275
  C      -2.819811     -7.242960      4.107361
  H      -4.100536     -6.511953      5.692006
  H      -2.438368     -6.808689      6.193251
  H      -3.413197     -8.169978      4.129542
  H      -1.761904     -7.533047      4.026152
  H      -6.450625     -6.992756      2.397894
  H      -5.595360     -7.445542      3.879320
  H      -4.436123     -6.377141      1.255787
  H      -4.224079     -8.018052      1.929854
  H      -1.408986     -4.537465      0.775115
  H      -2.917982     -5.320150      0.320777
  H      -1.241831     -5.740441      2.830536
  H      -1.614188     -6.922355      1.541372
  C      -0.547084      1.641247      4.177583
  C      -1.447044      2.424590      3.223486
  C      -2.925547      2.355135      3.582316
  O      -3.411412      0.994943      3.616461
  C      -3.717986      0.444492      2.396888
  O      -3.750705      1.080862      1.344349
  N      -3.965092     -0.877241      2.547470
  C      -4.419846     -1.710949      1.468321
  C      -3.404302     -2.734847      0.894703
  C      -4.072467     -3.277591     -0.415243
  C      -3.114845     -3.385701     -1.603773
  C      -2.516781     -2.017157     -1.971555
  C      -2.220047     -1.152865     -0.724600
  C      -2.091118     -1.989270      0.552592
  C      -9.420714      0.411003      9.780511
  C      -9.544201     -0.942840      9.082497
  C      -8.268313     -1.297435      8.345001
  O      -8.463844     -2.586358      7.710837
  C      -7.377606     -3.063626      7.038217
  O      -6.303138     -2.471200      6.961327
  N      -7.657285     -4.274526      6.486658
  C      -6.698880     -4.979483      5.661091
  C      -6.936329     -4.901755      4.121216
  C      -8.130223     -5.824551      3.777947
  C      -8.718427     -5.520432      2.400536
  C      -9.406522     -4.137990      2.406239
  C      -8.810169     -3.225314      3.492316
  C      -7.308185     -3.461585      3.659505
  C      -4.055863      2.963954      8.558003
  C      -4.101775      1.726628      7.663504
  C      -2.762792      1.013719      7.623683
  O      -2.911383     -0.126262      6.757740
  C      -1.807890     -0.927018      6.623500
  O      -0.749004     -0.742941      7.220584
  N      -2.087362     -1.921356      5.747822
  C      -1.211352     -3.027461      5.467634
  C      -1.668614     -4.428991      5.969956
  C      -2.189661     -4.334668      7.420069
  C      -1.140808     -3.881308      8.452095
  C       0.257450     -4.487824      8.195918
  C       0.173863     -5.713604      7.286994
  C      -0.384197     -5.332786      5.911160
  H      -0.640815      2.010592      5.210310
  H       0.509306      1.726982      3.886559
  H      -0.808780      0.574024      4.186724
  H      -1.321086      2.064043      2.190499
  H      -1.162185      3.490444      3.219066
  H      -3.530239      2.938574      2.873792
  H      -3.099693      2.725752      4.603188
  H      -4.043973     -1.298647      3.488954
  H      -4.716025     -1.045422      0.647859
  H      -5.317036     -2.263671      1.791010
  H      -4.559391     -4.241572     -0.201812
  H      -4.889230     -2.594003     -0.699482
  H      -3.644269     -3.813623     -2.469564
  H      -2.300314     -4.087203     -1.367948
  H      -1.598138     -2.174308     -2.558196
  H      -3.213844     -1.476199     -2.630755
  H      -3.014112     -0.406570     -0.577042
  H      -1.297452     -0.572355     -0.874195
  H      -1.263670     -2.703790      0.432787
  H      -1.826580     -1.350718      1.407917
  H      -9.221296      1.216134      9.057375
  H      -8.598493      0.408378     10.511908
  H     -10.345607      0.663227     10.316804
  H     -10.381746     -0.927733      8.366989
  H      -9.765581     -1.732404      9.818111
  H      -7.409395     -1.361211      9.030822
  H      -8.027157     -0.550895      7.572259
  H      -8.589621     -4.646421      6.632959
  H      -6.678142     -6.041291      5.957384
  H      -5.717799     -4.548216      5.891607
  H      -7.850723     -6.880578      3.888112
  H      -8.911646     -5.653034      4.537535
  H      -9.425310     -6.306650      2.096655
  H      -7.905407     -5.527713      1.656563
  H      -9.292737     -3.664690      1.418729
  H     -10.488606     -4.254112      2.573806
  H      -9.323215     -3.387477      4.453214
  H      -8.984054     -2.169338      3.235744
  H      -6.873241     -2.718342      4.336776
  H      -6.822510     -3.303757      2.685161
  H      -5.029860      3.472059      8.579669
  H      -3.308656      3.688012      8.198646
  H      -3.791914      2.699352      9.593190
  H      -4.868471      1.020545      8.020835
  H      -4.386223      2.006253      6.636580
  H      -2.454533      0.677613      8.626800
  H      -1.969230      1.672132      7.233649
  H      -3.011746     -1.938152      5.298579
  H      -0.246982     -2.790017      5.933079
  H      -1.041717     -3.105633      4.377960
  H      -3.057607     -3.659130      7.435557
  H      -2.570308     -5.327998      7.702711
  H      -1.065171     -2.785929      8.457730
  H      -1.500516     -4.176318      9.450270
  H       0.744239     -4.744764      9.148677
  H       0.906147     -3.737324      7.713672
  H      -0.470254     -6.477377      7.756470
  H       1.164987     -6.178385      7.164646
  H      -0.588178     -6.240948      5.328954
  H       0.394814     -4.792237      5.347392
  N      -4.455068     -2.769523      4.482993
  H      -4.933582     -2.617594      5.389844
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293797689696
  N      -3.133744     -3.860250      1.860399
  C      -2.350040     -4.913326      1.195819
  C      -2.005153     -6.056102      2.125292
  N      -3.174574     -6.431099      2.929126
  C      -4.330356     -6.946750      2.188812
  C      -5.578767     -6.733930      3.027774
  N      -5.648252     -5.344087      3.486024
  Mo     -3.928137     -4.295037      3.653661
  N      -2.725610     -5.004047      5.108520
  C      -3.048130     -6.407154      5.375302
  C      -2.813511     -7.243331      4.109278
  H      -4.099692     -6.518772      5.692991
  H      -2.438259     -6.813857      6.197957
  H      -3.404636     -8.171923      4.126662
  H      -1.754630     -7.530640      4.030389
  H      -6.440601     -6.996615      2.393725
  H      -5.586628     -7.451490      3.875063
  H      -4.424765     -6.372296      1.256998
  H      -4.210576     -8.015092      1.926007
  H      -1.401071     -4.522951      0.789929
  H      -2.906728     -5.308616      0.327500
  H      -1.235660     -5.733130      2.840266
  H      -1.602442     -6.911591      1.546680
  C      -0.522945      1.635669      4.165241
  C      -1.430517      2.420666      3.219872
  C      -2.905606      2.352443      3.591363
  O      -3.393471      0.993046      3.628043
  C      -3.711125      0.444878      2.410386
  O      -3.749603      1.082555      1.358980
  N      -3.961223     -0.876388      2.561286
  C      -4.424158     -1.708240      1.484206
  C      -3.413542     -2.732956      0.904317
  C      -4.094287     -3.282812     -0.396329
  C      -3.153134     -3.376889     -1.598543
  C      -2.577534     -2.000906     -1.971636
  C      -2.251073     -1.143971     -0.726294
  C      -2.105568     -1.985554      0.545746
  C      -9.470031      0.400572      9.749097
  C      -9.588047     -0.953669      9.050659
  C      -8.305800     -1.307650      8.324034
  O      -8.494113     -2.596904      7.687869
  C      -7.398743     -3.075238      7.030395
  O      -6.324039     -2.481786      6.964270
  N      -7.670141     -4.288053      6.479190
  C      -6.704807     -4.989413      5.658651
  C      -6.935738     -4.910657      4.118072
  C      -8.125902     -5.835413      3.767989
  C      -8.707927     -5.530358      2.388264
  C      -9.399407     -4.149634      2.392999
  C      -8.810474     -3.236960      3.483049
  C      -7.308930     -3.470422      3.657200
  C      -3.984190      2.996741      8.562857
  C      -4.054778      1.750708      7.681983
  C      -2.722185      1.026856      7.627735
  O      -2.892183     -0.120387      6.775424
  C      -1.793796     -0.926002      6.629054
  O      -0.725647     -0.742386      7.209694
  N      -2.088277     -1.924745      5.763535
  C      -1.214064     -3.030439      5.475106
  C      -1.668834     -4.432406      5.977487
  C      -2.189023     -4.339226      7.427946
  C      -1.140640     -3.880275      8.457890
  C       0.260160     -4.479784      8.199702
  C       0.180431     -5.708114      7.293630
  C      -0.383725     -5.334906      5.918114
  H      -0.605840      2.005378      5.198716
  H       0.530614      1.719770      3.863781
  H      -0.786219      0.568820      4.176999
  H      -1.314147      2.060874      2.185522
  H      -1.144245      3.486128      3.214168
  H      -3.516079      2.937941      2.889542
  H      -3.069854      2.721342      4.614473
  H      -4.036194     -1.297764      3.502738
  H      -4.722185     -1.041234      0.665456
  H      -5.321247     -2.258650      1.810250
  H      -4.565503     -4.253044     -0.176672
  H      -4.924303     -2.609649     -0.667418
  H      -3.689544     -3.809037     -2.458053
  H      -2.326186     -4.069031     -1.377301
  H      -1.676032     -2.146206     -2.587125
  H      -3.298563     -1.460604     -2.605149
  H      -3.035069     -0.390654     -0.562068
  H      -1.326167     -0.570848     -0.889762
  H      -1.279336     -2.698902      0.412074
  H      -1.829301     -1.350468      1.400070
  H      -9.259224      1.204581      9.027937
  H      -8.656882      0.395999     10.490569
  H     -10.400909      0.655656     10.273566
  H     -10.419450     -0.938333      8.328042
  H      -9.815912     -1.742565      9.784975
  H      -7.451964     -1.370307      9.016152
  H      -8.060064     -0.560759      7.552968
  H      -8.603155     -4.661554      6.616726
  H      -6.681943     -6.051493      5.953977
  H      -5.726616     -4.554747      5.894869
  H      -7.844730     -6.891025      3.878244
  H      -8.911111     -5.666857      4.524280
  H      -9.411604     -6.317542      2.079470
  H      -7.891188     -5.534788      1.648397
  H      -9.282855     -3.674672      1.406650
  H     -10.481855     -4.268918      2.555774
  H      -9.328011     -3.401062      4.441186
  H      -8.984988     -2.181022      3.226766
  H      -6.878610     -2.727159      4.337400
  H      -6.819377     -3.309658      2.685263
  H      -4.953057      3.513991      8.593830
  H      -3.235626      3.710131      8.185414
  H      -3.707310      2.739585      9.596526
  H      -4.821507      1.055485      8.059728
  H      -4.353966      2.021792      6.656976
  H      -2.401412      0.697340      8.629145
  H      -1.929762      1.675738      7.219996
  H      -3.014163     -1.937892      5.317675
  H      -0.247169     -2.793280      5.935106
  H      -1.051460     -3.106620      4.384147
  H      -3.059433     -3.666866      7.443851
  H      -2.566114     -5.333647      7.711632
  H      -1.069634     -2.784568      8.462351
  H      -1.496887     -4.176417      9.456948
  H       0.750833     -4.732353      9.151597
  H       0.903748     -3.726993      7.714189
  H      -0.457857     -6.474172      7.767306
  H       1.173648     -6.168114      7.169914
  H      -0.589000     -6.246729      5.342177
  H       0.391950     -4.796810      5.347368
  N      -4.457449     -2.773899      4.494986
  H      -4.939420     -2.624458      5.400303
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293824750297
  N      -3.127529     -3.850418      1.877086
  C      -2.335713     -4.896486      1.210623
  C      -1.990844     -6.043149      2.135850
  N      -3.161914     -6.427034      2.933099
  C      -4.313791     -6.941870      2.186345
  C      -5.565312     -6.736768      3.022466
  N      -5.639667     -5.349331      3.488078
  Mo     -3.924133     -4.296015      3.666612
  N      -2.724331     -5.010592      5.120237
  C      -3.045272     -6.415123      5.379609
  C      -2.803152     -7.244413      4.110190
  H      -4.098176     -6.529937      5.691618
  H      -2.438751     -6.824266      6.203584
  H      -3.391573     -8.174846      4.120006
  H      -1.743062     -7.528132      4.034305
  H      -6.424681     -6.997976      2.384656
  H      -5.574086     -7.458591      3.866057
  H      -4.406557     -6.362704      1.257350
  H      -4.190133     -8.008478      1.918209
  H      -1.386195     -4.500026      0.812452
  H      -2.886292     -5.288840      0.337051
  H      -1.225495     -5.721647      2.855885
  H      -1.582352     -6.893804      1.554044
  C      -0.481219      1.627034      4.144792
  C      -1.400790      2.416859      3.215416
  C      -2.870161      2.349924      3.607684
  O      -3.359902      0.991249      3.647958
  C      -3.695299      0.446633      2.433531
  O      -3.744391      1.086501      1.383970
  N      -3.949475     -0.873823      2.585118
  C      -4.427586     -1.702857      1.512390
  C      -3.426353     -2.729000      0.920290
  C      -4.129627     -3.290044     -0.363594
  C      -3.217375     -3.362909     -1.588848
  C      -2.677370     -1.975658     -1.970103
  C      -2.301138     -1.130573     -0.729628
  C      -2.127576     -1.979833      0.533704
  C      -9.558402      0.374537      9.706090
  C      -9.657653     -0.982389      9.009597
  C      -8.366070     -1.324988      8.294124
  O      -8.536762     -2.617153      7.658623
  C      -7.429355     -3.090735      7.017622
  O      -6.358144     -2.490003      6.961603
  N      -7.685679     -4.308396      6.469828
  C      -6.710028     -5.001976      5.654864
  C      -6.932091     -4.921057      4.113287
  C      -8.117651     -5.848031      3.753762
  C      -8.692916     -5.540582      2.371766
  C      -9.388555     -4.161971      2.376831
  C      -8.807377     -3.250107      3.471915
  C      -7.306164     -3.480510      3.653239
  C      -3.879172      3.052227      8.548223
  C      -3.983357      1.790633      7.693099
  C      -2.661872      1.047697      7.628038
  O      -2.861772     -0.112656      6.800019
  C      -1.771163     -0.926009      6.638637
  O      -0.690520     -0.743574      7.196392
  N      -2.088085     -1.932435      5.790611
  C      -1.216774     -3.036920      5.488386
  C      -1.668350     -4.439606      5.990325
  C      -2.188665     -4.348075      7.440666
  C      -1.141871     -3.882230      8.468977
  C       0.261710     -4.475242      8.210505
  C       0.187029     -5.705790      7.306949
  C      -0.382436     -5.340500      5.931204
  H      -0.547648      1.993649      5.180487
  H       0.567847      1.709807      3.827509
  H      -0.746284      0.560568      4.156942
  H      -1.299629      2.060752      2.178243
  H      -1.112640      3.481859      3.209488
  H      -3.489765      2.938550      2.916550
  H      -3.019034      2.716309      4.634123
  H      -4.018048     -1.295835      3.526334
  H      -4.732505     -1.034952      0.696815
  H      -5.322439     -2.250372      1.848444
  H      -4.574743     -4.270133     -0.134121
  H      -4.980839     -2.634286     -0.611552
  H      -3.766677     -3.801331     -2.437077
  H      -2.371720     -4.040434     -1.392345
  H      -1.805867     -2.101556     -2.631244
  H      -3.435777     -1.437443     -2.560383
  H      -3.067567     -0.366081     -0.537458
  H      -1.372737     -0.570487     -0.917105
  H      -1.304842     -2.692234      0.377154
  H      -1.830718     -1.349418      1.384662
  H      -9.345079      1.178331      8.985509
  H      -8.754145      0.377605     10.457144
  H     -10.497398      0.623783     10.218706
  H     -10.483282     -0.976419      8.280244
  H      -9.883936     -1.771621      9.744021
  H      -7.516665     -1.377264      8.992334
  H      -8.122964     -0.576989      7.523188
  H      -8.617491     -4.687882      6.598821
  H      -6.682030     -6.064368      5.948488
  H      -5.736322     -4.561400      5.898313
  H      -7.834279     -6.903176      3.862969
  H      -8.907525     -5.683797      4.506100
  H      -9.393250     -6.328582      2.057341
  H      -7.872618     -5.541560      1.635841
  H      -9.269701     -3.684226      1.392111
  H     -10.471277     -4.285244      2.534649
  H      -9.329656     -3.417222      4.426830
  H      -8.982728     -2.193975      3.216923
  H      -6.880741     -2.737651      4.337000
  H      -6.812154     -3.316792      2.684083
  H      -4.839634      3.584467      8.585622
  H      -3.126667      3.747058      8.144912
  H      -3.588546      2.810356      9.581808
  H      -4.752646      1.114277      8.099095
  H      -4.298466      2.046115      6.668862
  H      -2.327384      0.732232      8.629531
  H      -1.868435      1.678022      7.194097
  H      -3.015886     -1.939147      5.349300
  H      -0.246151     -2.800771      5.940823
  H      -1.063862     -3.109438      4.395677
  H      -3.062057     -3.679715      7.456281
  H      -2.560851     -5.344146      7.725208
  H      -1.075440     -2.786181      8.471256
  H      -1.495407     -4.178118      9.469063
  H       0.754671     -4.723866      9.162202
  H       0.900894     -3.720084      7.722994
  H      -0.446304     -6.474028      7.783868
  H       1.182437     -6.160773      7.182662
  H      -0.589098     -6.256465      5.362477
  H       0.390188     -4.805581      5.353392
  N      -4.455571     -2.778618      4.513584
  H      -4.944976     -2.632609      5.415256
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293850443750
  N      -3.121730     -3.843221      1.894126
  C      -2.320077     -4.882675      1.228920
  C      -1.980630     -6.034226      2.150671
  N      -3.156041     -6.424010      2.938705
  C      -4.303911     -6.934921      2.183321
  C      -5.559338     -6.735519      3.014953
  N      -5.636324     -5.350800      3.489224
  Mo     -3.923060     -4.296381      3.679086
  N      -2.725015     -5.017037      5.130663
  C      -3.047589     -6.421558      5.385198
  C      -2.803029     -7.247127      4.113319
  H      -4.101459     -6.536303      5.693705
  H      -2.444008     -6.833793      6.209995
  H      -3.394275     -8.175754      4.117673
  H      -1.743547     -7.533713      4.039616
  H      -6.415940     -6.992823      2.372017
  H      -5.571565     -7.462053      3.854364
  H      -4.392517     -6.350090      1.257557
  H      -4.178228     -7.999796      1.909141
  H      -1.367548     -4.480998      0.843844
  H      -2.859982     -5.270836      0.346771
  H      -1.220646     -5.716356      2.877815
  H      -1.567135     -6.880963      1.566608
  C      -0.459555      1.631263      4.124376
  C      -1.389395      2.421144      3.205602
  C      -2.853891      2.354493      3.614868
  O      -3.342605      0.995533      3.661839
  C      -3.689637      0.449725      2.451203
  O      -3.749664      1.089158      1.401949
  N      -3.944350     -0.870238      2.605864
  C      -4.430318     -1.700250      1.537212
  C      -3.432961     -2.725607      0.937309
  C      -4.147689     -3.294369     -0.337069
  C      -3.252515     -3.348671     -1.575496
  C      -2.740799     -1.951522     -1.957922
  C      -2.330628     -1.117321     -0.719924
  C      -2.140511     -1.974527      0.535571
  C      -9.640342      0.347862      9.669706
  C      -9.722138     -1.009589      8.971437
  C      -8.415783     -1.348822      8.281759
  O      -8.570930     -2.641963      7.644305
  C      -7.454416     -3.109044      7.014271
  O      -6.387191     -2.500825      6.965677
  N      -7.698408     -4.329749      6.467269
  C      -6.715250     -5.013555      5.652922
  C      -6.931914     -4.927175      4.110920
  C      -8.114678     -5.854514      3.743205
  C      -8.687217     -5.541825      2.361228
  C      -9.384773     -4.164139      2.370460
  C      -8.807396     -3.256052      3.470989
  C      -7.306132     -3.485135      3.654641
  C      -3.788328      3.096606      8.518480
  C      -3.920349      1.816733      7.694985
  C      -2.605612      1.063482      7.615974
  O      -2.830683     -0.110843      6.813940
  C      -1.745747     -0.928841      6.638007
  O      -0.654521     -0.746375      7.175001
  N      -2.081339     -1.941292      5.804675
  C      -1.215273     -3.047142      5.492284
  C      -1.666202     -4.448071      5.998460
  C      -2.182709     -4.354308      7.449736
  C      -1.133791     -3.884367      8.473741
  C       0.269290     -4.478784      8.214341
  C       0.193325     -5.710723      7.312997
  C      -0.382247     -5.351042      5.937980
  H      -0.512437      1.998977      5.160395
  H       0.585577      1.711847      3.793493
  H      -0.725913      0.565114      4.140569
  H      -1.299827      2.065015      2.167416
  H      -1.101253      3.486189      3.195908
  H      -3.481273      2.942578      2.930297
  H      -2.991449      2.722182      4.642517
  H      -4.006880     -1.291776      3.547357
  H      -4.743359     -1.034455      0.723001
  H      -5.320973     -2.248625      1.882405
  H      -4.572093     -4.282630     -0.103819
  H      -5.014218     -2.652946     -0.569576
  H      -3.806692     -3.791956     -2.418046
  H      -2.393343     -4.013485     -1.394302
  H      -1.891771     -2.059256     -2.650574
  H      -3.526163     -1.416237     -2.514803
  H      -3.083242     -0.344605     -0.508123
  H      -1.398584     -0.568399     -0.922056
  H      -1.321290     -2.686821      0.362876
  H      -1.830226     -1.349589      1.385822
  H      -9.410937      1.151391      8.953877
  H      -8.854118      0.351702     10.439487
  H     -10.591367      0.596586     10.159765
  H     -10.533265     -1.005883      8.225938
  H      -9.961043     -1.798954      9.701758
  H      -7.579697     -1.397438      8.996042
  H      -8.160453     -0.600885      7.514734
  H      -8.628961     -4.714791      6.588850
  H      -6.681266     -6.076655      5.942933
  H      -5.745254     -4.567573      5.901151
  H      -7.829824     -6.909618      3.848679
  H      -8.907010     -5.694966      4.493990
  H      -9.386748     -6.329095      2.042990
  H      -7.866176     -5.540112      1.626114
  H      -9.264517     -3.681948      1.388045
  H     -10.467745     -4.289643      2.524903
  H      -9.331954     -3.427860      4.423695
  H      -8.983529     -2.199019      3.220153
  H      -6.882787     -2.744408      4.342015
  H      -6.810066     -3.317838      2.687183
  H      -4.744528      3.635746      8.566301
  H      -3.041412      3.777593      8.082652
  H      -3.475300      2.876117      9.550370
  H      -4.684531      1.155672      8.134675
  H      -4.258052      2.051063      6.672853
  H      -2.250876      0.765426      8.615781
  H      -1.817906      1.679257      7.151801
  H      -3.012217     -1.942928      5.370007
  H      -0.240121     -2.812291      5.935638
  H      -1.072853     -3.120200      4.398203
  H      -3.056865     -3.687135      7.466194
  H      -2.552271     -5.350647      7.737008
  H      -1.066811     -2.788336      8.471106
  H      -1.484644     -4.175390      9.476173
  H       0.762972     -4.727051      9.165714
  H       0.908301     -3.724487      7.725533
  H      -0.437581     -6.478757      7.793617
  H       1.189011     -6.164248      7.186397
  H      -0.594040     -6.270692      5.377191
  H       0.388188     -4.822026      5.351951
  N      -4.453111     -2.781495      4.531968
  H      -4.947849     -2.638982      5.431067
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293872502109
  N      -3.117875     -3.840915      1.900326
  C      -2.311809     -4.878769      1.238178
  C      -1.978247     -6.032414      2.159589
  N      -3.157579     -6.422174      2.941765
  C      -4.303211     -6.929483      2.180761
  C      -5.561247     -6.730858      3.008652
  N      -5.637695     -5.347630      3.487656
  Mo     -3.923890     -4.294519      3.682804
  N      -2.728122     -5.018476      5.134762
  C      -3.053056     -6.422400      5.388056
  C      -2.809692     -7.248238      4.115861
  H      -4.107144     -6.535708      5.696082
  H      -2.450596     -6.836292      6.213012
  H      -3.405437     -8.173931      4.118932
  H      -1.751565     -7.539868      4.042942
  H      -6.416094     -6.984499      2.361913
  H      -5.577399     -7.459768      3.845878
  H      -4.387901     -6.341903      1.256422
  H      -4.177905     -7.993709      1.903853
  H      -1.356337     -4.476542      0.861106
  H      -2.844734     -5.265014      0.350916
  H      -1.221616     -5.716947      2.891123
  H      -1.563050     -6.878512      1.575868
  C      -0.456326      1.636458      4.113035
  C      -1.390102      2.426574      3.198404
  C      -2.853155      2.359313      3.613594
  O      -3.340531      0.999840      3.663899
  C      -3.689547      0.452040      2.454631
  O      -3.753021      1.090372      1.404819
  N      -3.942121     -0.868091      2.610705
  C      -4.428362     -1.699714      1.543181
  C      -3.430526     -2.724381      0.942571
  C      -4.145375     -3.294890     -0.331031
  C      -3.250325     -3.347555     -1.569682
  C      -2.744454     -1.948414     -1.952828
  C      -2.330126     -1.115141     -0.715458
  C      -2.138899     -1.973038      0.539663
  C      -9.676945      0.323953      9.670950
  C      -9.747945     -1.032403      8.969276
  C      -8.434656     -1.367092      8.290691
  O      -8.581378     -2.660248      7.651883
  C      -7.464187     -3.117888      7.016512
  O      -6.401452     -2.502350      6.965557
  N      -7.702168     -4.339692      6.468929
  C      -6.716974     -5.016337      5.651171
  C      -6.933759     -4.925618      4.109482
  C      -8.116698     -5.852061      3.739400
  C      -8.691386     -5.535156      2.359191
  C      -9.388384     -4.157184      2.373250
  C      -8.809078     -3.252507      3.475767
  C      -7.307487     -3.482464      3.656560
  C      -3.754338      3.118796      8.493172
  C      -3.896355      1.829399      7.686454
  C      -2.584655      1.071142      7.606849
  O      -2.818076     -0.109196      6.815434
  C      -1.735544     -0.929860      6.636430
  O      -0.641310     -0.747964      7.167459
  N      -2.077537     -1.944291      5.808018
  C      -1.214776     -3.051726      5.492212
  C      -1.666755     -4.451553      6.000686
  C      -2.179929     -4.356417      7.452872
  C      -1.128623     -3.885514      8.473778
  C       0.273046     -4.483164      8.212918
  C       0.194020     -5.715297      7.312411
  C      -0.384502     -5.356668      5.938195
  H      -0.504949      2.003317      5.149560
  H       0.587457      1.716773      3.777686
  H      -0.722702      0.570343      4.129483
  H      -1.304220      2.071036      2.159730
  H      -1.102735      3.491851      3.187627
  H      -3.483213      2.946075      2.930310
  H      -2.987670      2.728787      4.640971
  H      -4.004896     -1.288990      3.552490
  H      -4.745624     -1.036423      0.728688
  H      -5.316395     -2.249931      1.892476
  H      -4.566331     -4.284564     -0.097344
  H      -5.013855     -2.656115     -0.563172
  H      -3.802803     -3.793654     -2.411799
  H      -2.389196     -4.008904     -1.386347
  H      -1.898790     -2.051248     -2.650308
  H      -3.535443     -1.415716     -2.504256
  H      -3.080738     -0.341210     -0.501700
  H      -1.396587     -0.569488     -0.919448
  H      -1.320840     -2.685898      0.364948
  H      -1.826885     -1.348674      1.389639
  H      -9.445620      1.129765      8.958303
  H      -8.896914      0.329692     10.446922
  H     -10.632833      0.567777     10.153936
  H     -10.552487     -1.030170      8.216719
  H      -9.990827     -1.823866      9.696027
  H      -7.605060     -1.413824      9.012776
  H      -8.173927     -0.618335      7.526425
  H      -8.630923     -4.729156      6.589950
  H      -6.678738     -6.080091      5.938023
  H      -5.748371     -4.567564      5.899897
  H      -7.831617     -6.907422      3.841206
  H      -8.908535     -5.694795      4.491274
  H      -9.392122     -6.321244      2.040581
  H      -7.872147     -5.532208      1.622025
  H      -9.268901     -3.672106      1.392075
  H     -10.471352     -4.282587      2.528318
  H      -9.332442     -3.427026      4.428649
  H      -8.985413     -2.194696      3.228338
  H      -6.882738     -2.743785      4.345286
  H      -6.812465     -3.313843      2.688800
  H      -4.709219      3.660100      8.543650
  H      -3.010761      3.793340      8.041952
  H      -3.431849      2.910673      9.524743
  H      -4.659175      1.175999      8.139764
  H      -4.240911      2.052507      6.664114
  H      -2.224223      0.781301      8.606931
  H      -1.797968      1.679852      7.131769
  H      -3.010100     -1.944062      5.376578
  H      -0.237306     -2.818475      5.931536
  H      -1.076572     -3.125633      4.397657
  H      -3.054119     -3.689424      7.470691
  H      -2.547958     -5.352872      7.741826
  H      -1.060147     -2.789590      8.468272
  H      -1.477986     -4.172704      9.477829
  H       0.766740     -4.732724      9.163988
  H       0.913268     -3.730112      7.723868
  H      -0.437034     -6.482366      7.794429
  H       1.189093     -6.169503      7.183937
  H      -0.599593     -6.277509      5.380631
  H       0.385203     -4.830585      5.348656
  N      -4.451367     -2.779318      4.537287
  H      -4.948754     -2.637538      5.434982
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293890098512
  N      -3.113805     -3.839995      1.904242
  C      -2.303969     -4.877023      1.245893
  C      -1.977107     -6.032462      2.167565
  N      -3.160700     -6.420891      2.943923
  C      -4.303864     -6.924298      2.176820
  C      -5.564836     -6.725668      3.000313
  N      -5.640408     -5.344015      3.483817
  Mo     -3.925661     -4.292878      3.684169
  N      -2.733318     -5.019719      5.137952
  C      -3.060392     -6.423175      5.390316
  C      -2.818781     -7.249724      4.118015
  H      -4.114544     -6.535150      5.698582
  H      -2.458476     -6.838169      6.215138
  H      -3.419676     -8.172022      4.120021
  H      -1.762252     -7.547252      4.046094
  H      -6.417685     -6.975538      2.349350
  H      -5.585434     -7.456959      3.835345
  H      -4.383645     -6.333864      1.253849
  H      -4.179419     -7.987929      1.897298
  H      -1.345207     -4.475017      0.876669
  H      -2.830182     -5.261423      0.353867
  H      -1.223446     -5.719258      2.903019
  H      -1.560954     -6.878746      1.584915
  C      -0.458845      1.644488      4.098418
  C      -1.397069      2.433419      3.187142
  C      -2.859076      2.363941      3.607175
  O      -3.344123      1.003650      3.661034
  C      -3.693191      0.453162      2.452980
  O      -3.758452      1.089781      1.402125
  N      -3.941812     -0.867535      2.610366
  C      -4.425456     -1.700709      1.542693
  C      -3.425262     -2.724436      0.944681
  C      -4.136349     -3.296092     -0.330558
  C      -3.237521     -3.348062     -1.566789
  C      -2.734351     -1.947710     -1.949134
  C      -2.322918     -1.113807     -0.711176
  C      -2.133578     -1.971722      0.544647
  C      -9.695425      0.300840      9.682509
  C      -9.760641     -1.053117      8.975916
  C      -8.442489     -1.386439      8.306159
  O      -8.584870     -2.678532      7.664768
  C      -7.468897     -3.127600      7.021619
  O      -6.409231     -2.507171      6.969276
  N      -7.703682     -4.348559      6.470389
  C      -6.718274     -5.019010      5.648014
  C      -6.936498     -4.923540      4.106871
  C      -8.120052     -5.848983      3.735335
  C      -8.697683     -5.527375      2.357359
  C      -9.394175     -4.149234      2.377212
  C      -8.811976     -3.248026      3.481045
  C      -7.310159     -3.479473      3.658149
  C      -3.727747      3.138542      8.471547
  C      -3.878208      1.842343      7.677317
  C      -2.570096      1.077839      7.600692
  O      -2.809229     -0.105442      6.814947
  C      -1.729780     -0.930446      6.637220
  O      -0.634340     -0.750735      7.166355
  N      -2.076368     -1.946038      5.812082
  C      -1.216717     -3.055509      5.494981
  C      -1.670640     -4.454980      6.003480
  C      -2.182200     -4.359619      7.456126
  C      -1.129778     -3.887060      8.475057
  C       0.271761     -4.484058      8.212034
  C       0.191602     -5.717584      7.313775
  C      -0.389535     -5.361808      5.939804
  H      -0.503506      2.011382      5.135126
  H       0.583532      1.725116      3.758886
  H      -0.724668      0.578304      4.116122
  H      -1.314036      2.078115      2.148168
  H      -1.111782      3.499206      3.175254
  H      -3.491985      2.948418      2.924545
  H      -2.991576      2.735242      4.633992
  H      -4.007367     -1.287198      3.552780
  H      -4.743681     -1.038924      0.727466
  H      -5.312634     -2.252553      1.892067
  H      -4.555763     -4.286655     -0.097713
  H      -5.005129     -2.658851     -0.565241
  H      -3.786407     -3.796270     -2.410055
  H      -2.375859     -4.007205     -1.378276
  H      -1.888116     -2.046844     -2.646442
  H      -3.527335     -1.417590     -2.500266
  H      -3.074939     -0.340826     -0.499042
  H      -1.388825     -0.568591     -0.913444
  H      -1.315017     -2.684105      0.370822
  H      -1.823780     -1.347074      1.395154
  H      -9.463194      1.109582      8.973375
  H      -8.918713      0.306040     10.461795
  H     -10.653950      0.540829     10.162275
  H     -10.559509     -1.048935      8.217449
  H     -10.008724     -1.847064      9.698163
  H      -7.618952     -1.435266      9.035298
  H      -8.174456     -0.636651      7.545635
  H      -8.632436     -4.739023      6.587691
  H      -6.677326     -6.083804      5.930726
  H      -5.750206     -4.569177      5.897145
  H      -7.834693     -6.904648      3.832778
  H      -8.910931     -5.694364      4.488879
  H      -9.399177     -6.312388      2.037834
  H      -7.880170     -5.521878      1.618201
  H      -9.276287     -3.661221      1.397212
  H     -10.476971     -4.274658      2.534130
  H      -9.333536     -3.424653      4.434654
  H      -8.988226     -2.189508      3.236704
  H      -6.883273     -2.742962      4.347843
  H      -6.817119     -3.309627      2.689595
  H      -4.680863      3.682826      8.523207
  H      -2.985528      3.806870      8.008920
  H      -3.398999      2.939457      9.502898
  H      -4.642262      1.196299      8.138799
  H      -4.224740      2.057820      6.654043
  H      -2.209355      0.791688      8.601611
  H      -1.781402      1.680485      7.121252
  H      -3.009914     -1.944198      5.382490
  H      -0.237735     -2.824932      5.932363
  H      -1.080460     -3.129439      4.400136
  H      -3.057238     -3.693800      7.474908
  H      -2.547953     -5.356625      7.746191
  H      -1.062434     -2.791066      8.468685
  H      -1.477470     -4.173080      9.480026
  H       0.767075     -4.732352      9.162687
  H       0.910780     -3.731055      7.721304
  H      -0.438612     -6.484069      7.797683
  H       1.186684     -6.171468      7.184223
  H      -0.606596     -6.284372      5.385818
  H       0.379131     -4.838075      5.346851
  N      -4.451414     -2.777191      4.539154
  H      -4.950367     -2.635178      5.435964
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293898725600
  N      -3.112511     -3.841078      1.906288
  C      -2.299493     -4.877030      1.250579
  C      -1.976285     -6.033385      2.172582
  N      -3.162229     -6.421283      2.945598
  C      -4.303834     -6.922751      2.174954
  C      -5.566623     -6.724342      2.995835
  N      -5.641988     -5.343664      3.481840
  Mo     -3.927122     -4.293291      3.685104
  N      -2.736466     -5.021234      5.139910
  C      -3.064228     -6.424448      5.392283
  C      -2.823724     -7.251396      4.119874
  H      -4.118342     -6.535923      5.700952
  H      -2.462192     -6.839446      6.216923
  H      -3.427521     -8.171771      4.121254
  H      -1.768065     -7.552270      4.048671
  H      -6.418323     -6.972320      2.342533
  H      -5.589498     -7.457053      3.829569
  H      -4.380557     -6.330499      1.252852
  H      -4.179773     -7.985997      1.893869
  H      -1.338954     -4.474361      0.886399
  H      -2.821376     -5.260671      0.355763
  H      -1.224220     -5.721138      2.910056
  H      -1.559435     -6.879876      1.590767
  C      -0.466465      1.656521      4.094080
  C      -1.409869      2.441830      3.184899
  C      -2.871039      2.365419      3.607036
  O      -3.350479      1.003128      3.661002
  C      -3.699378      0.452046      2.453153
  O      -3.767489      1.088857      1.402555
  N      -3.943043     -0.869673      2.610103
  C      -4.425172     -1.703459      1.542082
  C      -3.422973     -2.726039      0.945678
  C      -4.131321     -3.298417     -0.330736
  C      -3.230655     -3.348867     -1.565804
  C      -2.729730     -1.947687     -1.947003
  C      -2.319196     -1.114052     -0.708472
  C      -2.131022     -1.972547      0.547454
  C      -9.704437      0.293207      9.682261
  C      -9.767808     -1.060472      8.975264
  C      -8.447825     -1.394297      8.309277
  O      -8.588381     -2.686681      7.668155
  C      -7.472346     -3.132932      7.023110
  O      -6.413383     -2.511255      6.971469
  N      -7.705793     -4.353151      6.469658
  C      -6.720028     -5.021303      5.646022
  C      -6.938222     -4.923865      4.105065
  C      -8.121723     -5.848927      3.732251
  C      -8.700301     -5.524735      2.355249
  C      -9.396542     -4.146505      2.377812
  C      -8.813448     -3.246924      3.482363
  C      -7.311746     -3.479405      3.658323
  C      -3.701740      3.149017      8.466541
  C      -3.860329      1.850479      7.677659
  C      -2.555304      1.080970      7.599212
  O      -2.800016     -0.102238      6.814980
  C      -1.723567     -0.930980      6.636263
  O      -0.626330     -0.753417      7.162300
  N      -2.074998     -1.947269      5.813944
  C      -1.217817     -3.058266      5.495321
  C      -1.672862     -4.457211      6.004469
  C      -2.183393     -4.360656      7.457429
  C      -1.129892     -3.886858      8.474700
  C       0.271314     -4.484184      8.211066
  C       0.190051     -5.718880      7.314479
  C      -0.392517     -5.365207      5.940515
  H      -0.510555      2.023076      5.130968
  H       0.574865      1.741553      3.752580
  H      -0.727966      0.589271      4.112277
  H      -1.326996      2.087696      2.145528
  H      -1.129619      3.508920      3.173592
  H      -3.507556      2.947461      2.925708
  H      -3.003404      2.735542      4.634222
  H      -4.008681     -1.289408      3.552619
  H      -4.743551     -1.041766      0.726830
  H      -5.312152     -2.256448      1.890276
  H      -4.549574     -4.289629     -0.098822
  H      -5.000602     -2.662274     -0.566582
  H      -3.777633     -3.797931     -2.409818
  H      -2.368210     -4.006606     -1.375451
  H      -1.883907     -2.044457     -2.645109
  H      -3.524221     -1.418553     -2.496951
  H      -3.071639     -0.341305     -0.496973
  H      -1.384882     -0.568974     -0.909805
  H      -1.312024     -2.684550      0.373874
  H      -1.822510     -1.348113      1.398554
  H      -9.473204      1.102575      8.973500
  H      -8.927781      0.299272     10.461629
  H     -10.663358      0.531686     10.162037
  H     -10.564453     -1.056053      8.214439
  H     -10.018081     -1.854702      9.696460
  H      -7.626847     -1.443585      9.041365
  H      -8.176521     -0.644892      7.549620
  H      -8.635461     -4.742747      6.582940
  H      -6.678494     -6.086693      5.926703
  H      -5.752331     -4.571259      5.896297
  H      -7.835956     -6.904723      3.827075
  H      -8.912364     -5.696257      4.486442
  H      -9.401802     -6.309251      2.034644
  H      -7.883183     -5.517575      1.615662
  H      -9.279034     -3.657110      1.398480
  H     -10.479235     -4.271916      2.535324
  H      -9.334533     -3.424312      4.436147
  H      -8.989363     -2.188094      3.239234
  H      -6.883848     -2.743841      4.348377
  H      -6.819585     -3.309099      2.689365
  H      -4.652913      3.696317      8.521633
  H      -2.960237      3.813237      7.996871
  H      -3.367518      2.952838      9.496667
  H      -4.625246      1.209065      8.143978
  H      -4.209367      2.063758      6.654819
  H      -2.193965      0.793920      8.599663
  H      -1.765177      1.680484      7.118331
  H      -3.009444     -1.944106      5.386217
  H      -0.237511     -2.829603      5.930538
  H      -1.084008     -3.132259      4.400115
  H      -3.058626     -3.695037      7.476470
  H      -2.548470     -5.357543      7.748874
  H      -1.062580     -2.790851      8.466921
  H      -1.476802     -4.171341      9.480379
  H       0.767382     -4.731433      9.161623
  H       0.910103     -3.731786      7.719144
  H      -0.439561     -6.484712      7.800068
  H       1.184969     -6.173083      7.184487
  H      -0.610612     -6.288785      5.388573
  H       0.375562     -4.842777      5.345631
  N      -4.452191     -2.777401      4.540309
  H      -4.951056     -2.635031      5.437118
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293904095635
  N      -3.110896     -3.840912      1.909342
  C      -2.294438     -4.875527      1.256080
  C      -1.974439     -6.032824      2.178260
  N      -3.162762     -6.421075      2.947453
  C      -4.302394     -6.920922      2.172893
  C      -5.567252     -6.723165      2.990810
  N      -5.643032     -5.343472      3.479097
  Mo     -3.928590     -4.293446      3.686572
  N      -2.740179     -5.022706      5.142630
  C      -3.068495     -6.425808      5.394498
  C      -2.827942     -7.252562      4.121773
  H      -4.122816     -6.537034      5.702659
  H      -2.466903     -6.840876      6.219322
  H      -3.434290     -8.171241      4.121738
  H      -1.772981     -7.556338      4.051902
  H      -6.417548     -6.969722      2.335064
  H      -5.592230     -7.457329      3.823232
  H      -4.375942     -6.326872      1.251666
  H      -4.178352     -7.983762      1.890317
  H      -1.332483     -4.471870      0.896706
  H      -2.812282     -5.258475      0.358639
  H      -1.224297     -5.721275      2.917958
  H      -1.556292     -6.879188      1.597197
  C      -0.468837      1.667597      4.084997
  C      -1.416366      2.449013      3.176915
  C      -2.876359      2.368251      3.601965
  O      -3.351515      1.004592      3.658032
  C      -3.701268      0.451739      2.451328
  O      -3.771847      1.087438      1.400235
  N      -3.942127     -0.870413      2.609780
  C      -4.424527     -1.704944      1.542486
  C      -3.421642     -2.727236      0.947275
  C      -4.128730     -3.301654     -0.328883
  C      -3.228460     -3.349275     -1.564472
  C      -2.731575     -1.946804     -1.945273
  C      -2.320191     -1.113467     -0.706722
  C      -2.130438     -1.972535      0.548597
  C      -9.718126      0.281317      9.682632
  C      -9.778568     -1.072044      8.975086
  C      -8.457159     -1.403888      8.310800
  O      -8.594755     -2.696402      7.669209
  C      -7.477559     -3.139546      7.023853
  O      -6.419418     -2.516257      6.973941
  N      -7.708747     -4.358839      6.467489
  C      -6.721669     -5.024043      5.643213
  C      -6.939601     -4.924873      4.102411
  C      -8.122356     -5.850211      3.728038
  C      -8.701475     -5.523784      2.351774
  C      -9.398533     -4.146020      2.376868
  C      -8.815610     -3.247757      3.482462
  C      -7.313872     -3.480112      3.657665
  C      -3.668162      3.161694      8.465804
  C      -3.838128      1.861636      7.681692
  C      -2.537833      1.084398      7.600489
  O      -2.790673     -0.097945      6.817702
  C      -1.718133     -0.931204      6.636780
  O      -0.618205     -0.756171      7.157960
  N      -2.075862     -1.948459      5.818426
  C      -1.220940     -3.060478      5.497363
  C      -1.676366     -4.459126      6.006862
  C      -2.186774     -4.361760      7.459883
  C      -1.133074     -3.886652      8.476496
  C       0.268728     -4.481838      8.212032
  C       0.188000     -5.718059      7.317454
  C      -0.396208     -5.367546      5.943316
  H      -0.511888      2.035644      5.121431
  H       0.571538      1.755349      3.741437
  H      -0.727495      0.599687      4.105343
  H      -1.334536      2.094193      2.137687
  H      -1.139590      3.516971      3.164508
  H      -3.516151      2.947686      2.921535
  H      -3.007456      2.738506      4.629253
  H      -4.007875     -1.288857      3.552845
  H      -4.742474     -1.043004      0.727216
  H      -5.311854     -2.257852      1.889798
  H      -4.544260     -4.294007     -0.097046
  H      -4.999809     -2.667780     -0.564393
  H      -3.774806     -3.799519     -2.408260
  H      -2.364093     -4.004788     -1.374706
  H      -1.887421     -2.040875     -2.645749
  H      -3.528616     -1.418752     -2.492604
  H      -3.073075     -0.341345     -0.494409
  H      -1.386503     -0.567467     -0.908370
  H      -1.310680     -2.683396      0.373969
  H      -1.822236     -1.347966      1.399729
  H      -9.490099      1.091856      8.974173
  H      -8.940366      0.289243     10.460939
  H     -10.677043      0.516706     10.163980
  H     -10.574100     -1.068420      8.213046
  H     -10.028656     -1.867190      9.695344
  H      -7.637471     -1.452665      9.044378
  H      -8.185272     -0.653903      7.551965
  H      -8.638924     -4.748454      6.576654
  H      -6.678650     -6.089995      5.921831
  H      -5.754900     -4.572804      5.894983
  H      -7.835513     -6.905965      3.820147
  H      -8.913036     -5.700157      4.482690
  H      -9.402258     -6.308291      2.029694
  H      -7.884344     -5.514381      1.612239
  H      -9.281461     -3.655102      1.398276
  H     -10.481071     -4.272242      2.534653
  H      -9.336328     -3.426470      4.436230
  H      -8.991914     -2.188704      3.240651
  H      -6.885716     -2.745176      4.348196
  H      -6.822549     -3.308692      2.688446
  H      -4.615955      3.714390      8.524682
  H      -2.925771      3.820045      7.989332
  H      -3.328804      2.966955      9.494503
  H      -4.605175      1.226330      8.152737
  H      -4.189675      2.074106      6.659558
  H      -2.176399      0.795259      8.600353
  H      -1.745050      1.679300      7.118270
  H      -3.011095     -1.943745      5.392794
  H      -0.239324     -2.833417      5.930227
  H      -1.089956     -3.134084      4.401728
  H      -3.062283     -3.696477      7.478599
  H      -2.551365     -5.358570      7.752266
  H      -1.067224     -2.790534      8.469002
  H      -1.479106     -4.171849      9.482298
  H       0.766431     -4.726652      9.162363
  H       0.905734     -3.729122      7.718316
  H      -0.440220     -6.483707      7.805053
  H       1.183191     -6.171713      7.187363
  H      -0.614751     -6.292462      5.393836
  H       0.370938     -4.846193      5.346256
  N      -4.453831     -2.777560      4.541863
  H      -4.953053     -2.635168      5.438423
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293902529321
  N      -3.111780     -3.847593      1.904384
  C      -2.295002     -4.883541      1.253916
  C      -1.977576     -6.039989      2.178174
  N      -3.167049     -6.425007      2.947184
  C      -4.307228     -6.923748      2.172627
  C      -5.572135     -6.723310      2.989977
  N      -5.645882     -5.343305      3.477251
  Mo     -3.929720     -4.295564      3.682416
  N      -2.740933     -5.023410      5.139174
  C      -3.070905     -6.425529      5.394553
  C      -2.834288     -7.255276      4.122879
  H      -4.124796     -6.534630      5.704962
  H      -2.468166     -6.839693      6.218916
  H      -3.444408     -8.171424      4.124997
  H      -1.780590     -7.563513      4.052766
  H      -6.422671     -6.969147      2.334196
  H      -5.598256     -7.457012      3.822806
  H      -4.379224     -6.330071      1.251015
  H      -4.185011     -7.987013      1.890899
  H      -1.332142     -4.480757      0.895918
  H      -2.811629     -5.267379      0.356140
  H      -1.227243     -5.728538      2.917682
  H      -1.560720     -6.888204      1.598874
  C      -0.496094      1.689124      4.093432
  C      -1.445827      2.462515      3.180869
  C      -2.906761      2.369803      3.599690
  O      -3.371411      1.002489      3.652652
  C      -3.713696      0.448101      2.444461
  O      -3.784682      1.083752      1.393426
  N      -3.946802     -0.875631      2.602046
  C      -4.423792     -1.711987      1.533601
  C      -3.416503     -2.732411      0.942203
  C      -4.115139     -3.304327     -0.339674
  C      -3.205818     -3.355442     -1.568531
  C      -2.700551     -1.955080     -1.946178
  C      -2.304688     -1.119185     -0.704542
  C      -2.122733     -1.977177      0.552553
  C      -9.683259      0.301795      9.683230
  C      -9.753935     -1.051394      8.976479
  C      -8.433756     -1.394740      8.315591
  O      -8.579970     -2.686567      7.674159
  C      -7.465683     -3.135439      7.027580
  O      -6.403842     -2.518236      6.978313
  N      -7.703691     -4.352341      6.469029
  C      -6.720267     -5.021183      5.643309
  C      -6.940707     -4.922658      4.102830
  C      -8.125103     -5.846737      3.730727
  C      -8.706221     -5.519938      2.355419
  C      -9.401584     -4.141339      2.381236
  C      -8.815874     -3.243482      3.485630
  C      -7.314177     -3.477582      3.658240
  C      -3.690398      3.138876      8.484573
  C      -3.852551      1.844418      7.689563
  C      -2.548063      1.074503      7.604385
  O      -2.793094     -0.101024      6.809392
  C      -1.718942     -0.932525      6.630226
  O      -0.620924     -0.757569      7.155409
  N      -2.073386     -1.948401      5.808761
  C      -1.219308     -3.062060      5.491169
  C      -1.676455     -4.459472      6.002457
  C      -2.186689     -4.359463      7.455489
  C      -1.132025     -3.886227      8.472203
  C       0.269150     -4.482323      8.207363
  C       0.186883     -5.719355      7.314024
  C      -0.397393     -5.369592      5.939767
  H      -0.546658      2.058046      5.129266
  H       0.545066      1.784878      3.754503
  H      -0.746726      0.619321      4.113803
  H      -1.356884      2.108058      2.142088
  H      -1.177622      3.532665      3.169727
  H      -3.548517      2.944721      2.917303
  H      -3.044490      2.737718      4.627016
  H      -4.011908     -1.294170      3.545271
  H      -4.740319     -1.050279      0.717521
  H      -5.311297     -2.267019      1.877192
  H      -4.536976     -4.294825     -0.111369
  H      -4.981367     -2.666465     -0.582215
  H      -3.747994     -3.803784     -2.416017
  H      -2.345650     -4.014508     -1.372508
  H      -1.846791     -2.053449     -2.634360
  H      -3.488077     -1.426071     -2.506186
  H      -3.063787     -0.351045     -0.499759
  H      -1.372373     -0.567982     -0.898199
  H      -1.301258     -2.687647      0.384003
  H      -1.821237     -1.351866      1.405532
  H      -9.449258      1.110351      8.974491
  H      -8.905191      0.304333     10.461330
  H     -10.640173      0.544545     10.164895
  H     -10.547533     -1.041198      8.212429
  H     -10.012586     -1.844118      9.696395
  H      -7.616480     -1.450122      9.051397
  H      -8.153453     -0.647407      7.557203
  H      -8.636410     -4.736500      6.576380
  H      -6.679573     -6.087193      5.922279
  H      -5.752037     -4.572139      5.893300
  H      -7.839030     -6.902776      3.821894
  H      -8.914185     -5.696193      4.486914
  H      -9.408369     -6.303767      2.034699
  H      -7.890248     -5.511610      1.614639
  H      -9.285420     -3.650873      1.402357
  H     -10.483969     -4.266147      2.540912
  H      -9.335277     -3.421472      4.440242
  H      -8.991411     -2.184287      3.243910
  H      -6.883592     -2.742682      4.347303
  H      -6.824736     -3.307165      2.687874
  H      -4.641408      3.685497      8.548192
  H      -2.951934      3.805240      8.013212
  H      -3.349597      2.937615      9.511546
  H      -4.617424      1.201317      8.153492
  H      -4.202951      2.063650      6.668380
  H      -2.188780      0.776526      8.602462
  H      -1.756499      1.678414      7.131486
  H      -3.008801     -1.945232      5.383838
  H      -0.237939     -2.835416      5.924725
  H      -1.087223     -3.137717      4.395828
  H      -3.060487     -3.691880      7.473476
  H      -2.554186     -5.354875      7.748885
  H      -1.065114     -2.790194      8.465746
  H      -1.478280     -4.172327      9.477682
  H       0.767598     -4.726148      9.157530
  H       0.906204     -3.730511      7.712304
  H      -0.441786     -6.483860      7.802875
  H       1.181464     -6.174428      7.184037
  H      -0.617252     -6.294713      5.391137
  H       0.370162     -4.849598      5.342022
  N      -4.453594     -2.778457      4.536045
  H      -4.948751     -2.634930      5.434695
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293909109994
  N      -3.110449     -3.843825      1.909838
  C      -2.291376     -4.877788      1.258888
  C      -1.973457     -6.035104      2.181972
  N      -3.163337     -6.423230      2.948827
  C      -4.301968     -6.922266      2.172263
  C      -5.568031     -6.724246      2.988338
  N      -5.643746     -5.344880      3.477258
  Mo     -3.929385     -4.295297      3.686471
  N      -2.741945     -5.024517      5.143247
  C      -3.070751     -6.427246      5.396167
  C      -2.830985     -7.254822      4.123593
  H      -4.125089     -6.537857      5.704440
  H      -2.469090     -6.841860      6.221144
  H      -3.439744     -8.171891      4.123381
  H      -1.776729     -7.561384      4.054603
  H      -6.417562     -6.970146      2.331332
  H      -5.594373     -7.458959      3.820259
  H      -4.373535     -6.327603      1.251276
  H      -4.178191     -7.985062      1.889414
  H      -1.328707     -4.473270      0.902558
  H      -2.806474     -5.261055      0.359975
  H      -1.224687     -5.723677      2.923059
  H      -1.554375     -6.881716      1.601909
  C      -0.481518      1.685964      4.086639
  C      -1.434728      2.461503      3.179540
  C      -2.893750      2.369505      3.605001
  O      -3.359251      1.002452      3.658594
  C      -3.707278      0.449540      2.451409
  O      -3.781008      1.086025      1.401094
  N      -3.942218     -0.873909      2.608977
  C      -4.424313     -1.709119      1.541979
  C      -3.420543     -2.730702      0.947128
  C      -4.126359     -3.306015     -0.329250
  C      -3.225814     -3.353682     -1.564574
  C      -2.728511     -1.951551     -1.945682
  C      -2.319466     -1.117293     -0.707021
  C      -2.129390     -1.975820      0.548431
  C      -9.716032      0.285991      9.675626
  C      -9.778360     -1.067793      8.969131
  C      -8.456606     -1.402498      8.306885
  O      -8.595665     -2.695005      7.665273
  C      -7.477920     -3.140196      7.022049
  O      -6.418268     -2.519150      6.974631
  N      -7.710309     -4.358655      6.464510
  C      -6.722978     -5.024604      5.641159
  C      -6.940269     -4.925785      4.100331
  C      -8.123110     -5.850684      3.725352
  C      -8.701867     -5.523650      2.349093
  C      -9.398436     -4.145654      2.374233
  C      -8.815542     -3.247844      3.480224
  C      -7.313914     -3.480730      3.655517
  C      -3.648122      3.160206      8.478932
  C      -3.824675      1.861808      7.693447
  C      -2.525874      1.082832      7.603821
  O      -2.783161     -0.096206      6.817729
  C      -1.712902     -0.931624      6.633197
  O      -0.610493     -0.757920      7.149645
  N      -2.075533     -1.949714      5.818129
  C      -1.222321     -3.062534      5.495078
  C      -1.677684     -4.460408      6.006463
  C      -2.187650     -4.360980      7.459562
  C      -1.133366     -3.885639      8.475628
  C       0.268733     -4.479279      8.210043
  C       0.187888     -5.717126      7.317713
  C      -0.398099     -5.369636      5.943579
  H      -0.527476      2.053052      5.123330
  H       0.558245      1.781868      3.743405
  H      -0.732475      0.616216      4.106064
  H      -1.350733      2.108587      2.139840
  H      -1.165549      3.531434      3.168759
  H      -3.538234      2.945766      2.926305
  H      -3.026408      2.736353      4.633406
  H      -4.006210     -1.292555      3.552011
  H      -4.742687     -1.047168      0.726801
  H      -5.311383     -2.262689      1.888864
  H      -4.542062     -4.298292     -0.097599
  H      -4.997429     -2.672288     -0.565515
  H      -3.772364     -3.803986     -2.408235
  H      -2.361511     -4.009439     -1.375320
  H      -1.883079     -2.046784     -2.644493
  H      -3.524029     -1.423407     -2.495110
  H      -3.073828     -0.346362     -0.495613
  H      -1.386861     -0.569173     -0.908019
  H      -1.309186     -2.686262      0.374125
  H      -1.821655     -1.350689      1.399329
  H      -9.487856      1.095940      8.966631
  H      -8.937435      0.293653     10.453144
  H     -10.674125      0.522557     10.157997
  H     -10.572799     -1.063001      8.205906
  H     -10.031005     -1.862076      9.689455
  H      -7.638028     -1.452568      9.041540
  H      -8.182401     -0.653244      7.548108
  H      -8.641530     -4.746569      6.571232
  H      -6.680018     -6.090550      5.919926
  H      -5.756560     -4.573026      5.893540
  H      -7.836306     -6.906517      3.816475
  H      -8.913814     -5.701344      4.480056
  H      -9.402947     -6.307833      2.026818
  H      -7.884611     -5.514652      1.609746
  H      -9.280957     -3.654616      1.395804
  H     -10.480988     -4.271479      2.531824
  H      -9.336564     -3.426788      4.433717
  H      -8.991484     -2.188650      3.238745
  H      -6.885229     -2.745824      4.345776
  H      -6.822762     -3.309467      2.686169
  H      -4.594842      3.713863      8.545524
  H      -2.908235      3.818375      7.998368
  H      -3.301738      2.963071      9.504835
  H      -4.590518      1.226926      8.167044
  H      -4.181133      2.076980      6.673551
  H      -2.161694      0.788916      8.601358
  H      -1.733768      1.678676      7.121719
  H      -3.011944     -1.944621      5.395346
  H      -0.239595     -2.835899      5.925571
  H      -1.094071     -3.136710      4.399140
  H      -3.062360     -3.694647      7.477571
  H      -2.553515     -5.356923      7.753222
  H      -1.068244     -2.789483      8.468997
  H      -1.478418     -4.172292      9.481362
  H       0.768456     -4.721461      9.159946
  H       0.903894     -3.726624      7.713851
  H      -0.439316     -6.482139      7.807752
  H       1.183035     -6.170820      7.187415
  H      -0.618058     -6.295774      5.396739
  H       0.368404     -4.850128      5.344084
  N      -4.454429     -2.779004      4.541165
  H      -4.952402     -2.636436      5.438358
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293910342823
  N      -3.110440     -3.843307      1.910128
  C      -2.292197     -4.877639      1.258600
  C      -1.973868     -6.034881      2.181571
  N      -3.163504     -6.423205      2.948781
  C      -4.302312     -6.922525      2.172652
  C      -5.568138     -6.724324      2.989002
  N      -5.643847     -5.344716      3.477280
  Mo     -3.929446     -4.295040      3.686572
  N      -2.742236     -5.024354      5.143307
  C      -3.070987     -6.427107      5.395988
  C      -2.830756     -7.254687      4.123484
  H      -4.125436     -6.537749      5.703828
  H      -2.469663     -6.841841      6.221198
  H      -3.439150     -8.172004      4.123352
  H      -1.776400     -7.560846      4.054495
  H      -6.417818     -6.970606      2.332341
  H      -5.594264     -7.458656      3.821262
  H      -4.374344     -6.328321      1.251429
  H      -4.178435     -7.985423      1.890206
  H      -1.329759     -4.473461      0.901310
  H      -2.808117     -5.260866      0.360105
  H      -1.225023     -5.723427      2.922564
  H      -1.554759     -6.881327      1.601279
  C      -0.479845      1.684907      4.085168
  C      -1.431442      2.460557      3.176517
  C      -2.890750      2.371137      3.601625
  O      -3.357718      1.004621      3.656816
  C      -3.705305      0.450509      2.450109
  O      -3.777908      1.085818      1.399001
  N      -3.941780     -0.872499      2.608948
  C      -4.424006     -1.708137      1.542463
  C      -3.420597     -2.730098      0.947641
  C      -4.126420     -3.305165     -0.328860
  C      -3.225479     -3.353184     -1.563906
  C      -2.726992     -1.951230     -1.944961
  C      -2.319582     -1.116714     -0.705998
  C      -2.129501     -1.975207      0.549317
  C      -9.718621      0.283345      9.678010
  C      -9.779435     -1.070553      8.971467
  C      -8.458104     -1.402735      8.307140
  O      -8.596268     -2.695164      7.665268
  C      -7.478627     -3.139505      7.021399
  O      -6.419709     -2.517361      6.972810
  N      -7.710556     -4.358369      6.464457
  C      -6.722951     -5.024063      5.641163
  C      -6.940375     -4.925634      4.100310
  C      -8.123063     -5.850930      3.725739
  C      -8.702078     -5.524553      2.349423
  C      -9.399057     -4.146761      2.374190
  C      -8.816131     -3.248478      3.479848
  C      -7.314321     -3.480794      3.654873
  C      -3.647442      3.160828      8.479286
  C      -3.824162      1.863014      7.692914
  C      -2.526062      1.082758      7.604593
  O      -2.783788     -0.095974      6.818113
  C      -1.713773     -0.931660      6.633595
  O      -0.611116     -0.757912      7.149544
  N      -2.076678     -1.949735      5.818672
  C      -1.223255     -3.062157      5.494955
  C      -1.677898     -4.460171      6.006491
  C      -2.187707     -4.361209      7.459633
  C      -1.133585     -3.886142      8.475959
  C       0.268626     -4.479441      8.210008
  C       0.187948     -5.716993      7.317329
  C      -0.398036     -5.368937      5.943344
  H      -0.525757      2.053453      5.121329
  H       0.560253      1.778649      3.742289
  H      -0.732560      0.615604      4.105716
  H      -1.347417      2.105969      2.137389
  H      -1.160701      3.530085      3.164074
  H      -3.534181      2.947253      2.921798
  H      -3.023610      2.739629      4.629408
  H      -4.006733     -1.290287      3.552248
  H      -4.742551     -1.046741      0.726956
  H      -5.310939     -2.261421      1.890148
  H      -4.542464     -4.297372     -0.097359
  H      -4.997252     -2.671259     -0.565373
  H      -3.772014     -3.803185     -2.407744
  H      -2.361595     -4.009419     -1.374560
  H      -1.880239     -2.047225     -2.642081
  H      -3.521176     -1.422959     -2.496161
  H      -3.074736     -0.346456     -0.494834
  H      -1.387315     -0.567713     -0.906261
  H      -1.309228     -2.685613      0.375213
  H      -1.821938     -1.350048      1.400273
  H      -9.492699      1.093667      8.968716
  H      -8.939177      0.292309     10.454649
  H     -10.676554      0.518272     10.161489
  H     -10.575054     -1.067250      8.209490
  H     -10.029498     -1.865275      9.692199
  H      -7.638209     -1.451538      9.040398
  H      -8.186584     -0.652765      7.548100
  H      -8.640886     -4.747748      6.573284
  H      -6.679300     -6.089820      5.920387
  H      -5.756683     -4.571892      5.893109
  H      -7.836016     -6.906668      3.817331
  H      -8.913727     -5.701436      4.480462
  H      -9.403110     -6.309004      2.027635
  H      -7.884996     -5.515812      1.609872
  H      -9.281995     -3.655963      1.395568
  H     -10.481561     -4.272865      2.532005
  H      -9.336884     -3.427413      4.433468
  H      -8.992487     -2.189379      3.238205
  H      -6.885762     -2.745551      4.344852
  H      -6.823254     -3.309773      2.685458
  H      -4.593703      3.715410      8.544732
  H      -2.906124      3.818593      8.000389
  H      -3.302949      2.962796      9.505670
  H      -4.591216      1.228597      8.165222
  H      -4.179207      2.079046      6.672687
  H      -2.162932      0.788750      8.602458
  H      -1.732978      1.677668      7.122876
  H      -3.013259     -1.944516      5.396310
  H      -0.240470     -2.834977      5.925100
  H      -1.095438     -3.136301      4.398985
  H      -3.062474     -3.694975      7.477813
  H      -2.553451     -5.357315      7.752880
  H      -1.068683     -2.789977      8.469886
  H      -1.478472     -4.173461      9.481549
  H       0.768491     -4.721825      9.159791
  H       0.903527     -3.726518      7.713889
  H      -0.439336     -6.482189      7.807019
  H       1.183140     -6.170501      7.186882
  H      -0.617783     -6.294864      5.396091
  H       0.368485     -4.849057      5.344207
  N      -4.454431     -2.778502      4.540916
  H      -4.953195     -2.635953      5.437679
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293911967708
  N      -3.109716     -3.843976      1.910953
  C      -2.291253     -4.878461      1.259853
  C      -1.973709     -6.035787      2.182976
  N      -3.163880     -6.424092      2.949390
  C      -4.302394     -6.923040      2.172623
  C      -5.568587     -6.724483      2.988307
  N      -5.644203     -5.344833      3.476547
  Mo     -3.929633     -4.295538      3.686805
  N      -2.743171     -5.025167      5.143870
  C      -3.072305     -6.427765      5.396604
  C      -2.831988     -7.255662      4.124216
  H      -4.126871     -6.538085      5.704117
  H      -2.471336     -6.842601      6.222057
  H      -3.441011     -8.172554      4.124013
  H      -1.777832     -7.562583      4.055649
  H      -6.417978     -6.970577      2.331214
  H      -5.595374     -7.458793      3.820565
  H      -4.373831     -6.328875      1.251335
  H      -4.178631     -7.985985      1.890288
  H      -1.328551     -4.474392      0.903185
  H      -2.806655     -5.261537      0.360993
  H      -1.225377     -5.724614      2.924586
  H      -1.554290     -6.882154      1.602782
  C      -0.483129      1.691648      4.083002
  C      -1.436829      2.465413      3.174921
  C      -2.895614      2.372933      3.601211
  O      -3.359582      1.005355      3.656578
  C      -3.706535      0.450494      2.450043
  O      -3.780118      1.085434      1.398791
  N      -3.941296     -0.872809      2.609181
  C      -4.423386     -1.709069      1.543136
  C      -3.419903     -2.730979      0.948330
  C      -4.125629     -3.306241     -0.328142
  C      -3.224463     -3.354953     -1.562992
  C      -2.724652     -1.953432     -1.944521
  C      -2.319506     -1.117957     -0.705557
  C      -2.129002     -1.975895      0.549956
  C      -9.719275      0.282545      9.677912
  C      -9.780385     -1.070912      8.970430
  C      -8.458765     -1.403367      8.306864
  O      -8.597435     -2.695025      7.663554
  C      -7.479586     -3.139803      7.020409
  O      -6.420441     -2.518034      6.972542
  N      -7.711776     -4.358517      6.463167
  C      -6.723907     -5.024228      5.640150
  C      -6.940881     -4.925618      4.099264
  C      -8.123720     -5.850579      3.724230
  C      -8.702254     -5.523966      2.347776
  C      -9.398893     -4.146015      2.372421
  C      -8.816129     -3.248078      3.478498
  C      -7.314369     -3.480610      3.653885
  C      -3.640269      3.160900      8.483056
  C      -3.819072      1.863440      7.696587
  C      -2.521487      1.082682      7.605380
  O      -2.781130     -0.095441      6.818566
  C      -1.712022     -0.931997      6.632806
  O      -0.608406     -0.758796      7.146942
  N      -2.077026     -1.950564      5.819490
  C      -1.224221     -3.063167      5.494607
  C      -1.678524     -4.461006      6.006789
  C      -2.187939     -4.361762      7.460011
  C      -1.133735     -3.886405      8.476148
  C       0.268942     -4.477867      8.208760
  C       0.188599     -5.716269      7.317306
  C      -0.398837     -5.369917      5.943493
  H      -0.529102      2.060234      5.119151
  H       0.556598      1.787240      3.739461
  H      -0.733956      0.621928      4.103611
  H      -1.352818      2.110903      2.135768
  H      -1.168142      3.535455      3.162067
  H      -3.540830      2.947762      2.921973
  H      -3.028556      2.741005      4.629140
  H      -4.005982     -1.290260      3.552639
  H      -4.742588     -1.048317      0.727390
  H      -5.309890     -2.262603      1.891578
  H      -4.541931     -4.298321     -0.096485
  H      -4.996300     -2.672271     -0.565016
  H      -3.771130     -3.804875     -2.406798
  H      -2.361014     -4.011713     -1.373572
  H      -1.876205     -2.050757     -2.639409
  H      -3.517102     -1.425240     -2.498256
  H      -3.075976     -0.348794     -0.495020
  H      -1.388009     -0.567435     -0.905305
  H      -1.308540     -2.686129      0.376111
  H      -1.821630     -1.350400      1.400730
  H      -9.492066      1.093089      8.969291
  H      -8.940614      0.290441     10.455339
  H     -10.677476      0.517925     10.160619
  H     -10.575395     -1.066596      8.207836
  H     -10.031566     -1.865858      9.690524
  H      -7.639320     -1.453311      9.040531
  H      -8.186430     -0.652843      7.548649
  H      -8.641881     -4.748263      6.572474
  H      -6.680069     -6.089918      5.919491
  H      -5.757758     -4.571831      5.892163
  H      -7.836959     -6.906390      3.815835
  H      -8.914570     -5.700994      4.478744
  H      -9.403549     -6.308166      2.025887
  H      -7.885031     -5.515670      1.608371
  H      -9.281467     -3.655067      1.393910
  H     -10.481485     -4.271899      2.529848
  H      -9.337243     -3.427281      4.431856
  H      -8.992284     -2.188871      3.237148
  H      -6.885857     -2.745578      4.344150
  H      -6.822930     -3.309467      2.684706
  H      -4.586259      3.715657      8.550957
  H      -2.899874      3.818755      8.002874
  H      -3.293566      2.962348      9.508607
  H      -4.585455      1.229179      8.170233
  H      -4.176197      2.080025      6.677179
  H      -2.156539      0.788120      8.602395
  H      -1.729097      1.677433      7.122302
  H      -3.014302     -1.945219      5.398735
  H      -0.240972     -2.835869      5.923659
  H      -1.097678     -3.137493      4.398509
  H      -3.062687     -3.695519      7.478166
  H      -2.553638     -5.357809      7.753470
  H      -1.070014     -2.790179      8.471158
  H      -1.477536     -4.175290      9.481654
  H       0.770405     -4.718736      9.158085
  H       0.902089     -3.724475      7.711116
  H      -0.437820     -6.481427      7.808216
  H       1.184008     -6.169155      7.186465
  H      -0.619420     -6.296624      5.397901
  H       0.367108     -4.851103      5.342699
  N      -4.454332     -2.778635      4.540670
  H      -4.953499     -2.636172      5.437229
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293913661506
  N      -3.109830     -3.845684      1.911253
  C      -2.291416     -4.880461      1.260560
  C      -1.974429     -6.037700      2.183968
  N      -3.164914     -6.425760      2.950072
  C      -4.303349     -6.924622      2.173150
  C      -5.569705     -6.725490      2.988456
  N      -5.645167     -5.345638      3.476143
  Mo     -3.930386     -4.296617      3.686764
  N      -2.744539     -5.026199      5.144183
  C      -3.073716     -6.428654      5.397293
  C      -2.833482     -7.257089      4.125167
  H      -4.128320     -6.538781      5.704733
  H      -2.472833     -6.843265      6.222929
  H      -3.442930     -8.173696      4.125265
  H      -1.779470     -7.564562      4.056840
  H      -6.419001     -6.971699      2.331271
  H      -5.596874     -7.459466      3.821001
  H      -4.374421     -6.330729      1.251655
  H      -4.179757     -7.987680      1.891160
  H      -1.328538     -4.476569      0.904085
  H      -2.806630     -5.263545      0.361617
  H      -1.226293     -5.726627      2.925805
  H      -1.554934     -6.884158      1.603950
  C      -0.490778      1.702146      4.083237
  C      -1.447006      2.472603      3.174956
  C      -2.905448      2.375013      3.601279
  O      -3.364758      1.005802      3.656345
  C      -3.710053      0.450087      2.449743
  O      -3.784574      1.084737      1.398367
  N      -3.941921     -0.873760      2.608849
  C      -4.423092     -1.710678      1.542925
  C      -3.418901     -2.732329      0.948726
  C      -4.123290     -3.306792     -0.328851
  C      -3.220367     -3.356949     -1.562381
  C      -2.716847     -1.956484     -1.943497
  C      -2.316692     -1.119842     -0.703855
  C      -2.127432     -1.977318      0.552095
  C      -9.719166      0.283907      9.676988
  C      -9.780574     -1.069813      8.969972
  C      -8.459505     -1.402037      8.305215
  O      -8.598631     -2.693568      7.661758
  C      -7.480891     -3.138823      7.018769
  O      -6.421606     -2.517320      6.970790
  N      -7.713439     -4.357576      6.461739
  C      -6.725405     -5.023911      5.639388
  C      -6.941930     -4.925948      4.098407
  C      -8.124897     -5.850801      3.723453
  C      -8.703090     -5.524589      2.346769
  C      -9.399324     -4.146426      2.370687
  C      -8.816600     -3.248209      3.476553
  C      -7.314947     -3.481046      3.652344
  C      -3.629907      3.160077      8.489728
  C      -3.811396      1.864132      7.701387
  C      -2.514823      1.082131      7.606752
  O      -2.776931     -0.094355      6.818226
  C      -1.709388     -0.932621      6.631247
  O      -0.604516     -0.760403      7.143033
  N      -2.077194     -1.951421      5.819482
  C      -1.225375     -3.064338      5.492933
  C      -1.679130     -4.461922      6.006137
  C      -2.187560     -4.362168      7.459666
  C      -1.132755     -3.886552      8.475096
  C       0.270076     -4.476807      8.206109
  C       0.189427     -5.715977      7.315770
  C      -0.399651     -5.371004      5.942272
  H      -0.537841      2.071021      5.119242
  H       0.548635      1.800695      3.739592
  H      -0.738517      0.631725      4.104075
  H      -1.361768      2.118163      2.135887
  H      -1.181924      3.543529      3.161816
  H      -3.552720      2.947795      2.922266
  H      -3.039681      2.742316      4.629317
  H      -4.006741     -1.291086      3.552369
  H      -4.742605     -1.050464      0.726897
  H      -5.309309     -2.264666      1.891436
  H      -4.541203     -4.298344     -0.097849
  H      -4.992812     -2.671811     -0.567121
  H      -3.766646     -3.805906     -2.406952
  H      -2.358462     -4.015405     -1.371887
  H      -1.864795     -2.056317     -2.633617
  H      -3.505387     -1.427801     -2.502271
  H      -3.075468     -0.352412     -0.495168
  H      -1.386110     -0.567027     -0.901522
  H      -1.306676     -2.687587      0.379493
  H      -1.821269     -1.351642      1.403161
  H      -9.492866      1.094245      8.967845
  H      -8.939759      0.292237     10.453658
  H     -10.676954      0.519199     10.160548
  H     -10.576285     -1.065930      8.208111
  H     -10.030930     -1.864521      9.690615
  H      -7.639313     -1.451958      9.038041
  H      -8.188092     -0.651320      7.546846
  H      -8.643250     -4.747717      6.572107
  H      -6.681673     -6.089427      5.919376
  H      -5.759287     -4.571406      5.891370
  H      -7.838373     -6.906633      3.815540
  H      -8.915852     -5.700797      4.477764
  H      -9.404589     -6.308707      2.025105
  H      -7.885730     -5.516945      1.607513
  H      -9.281587     -3.655877      1.392023
  H     -10.481975     -4.271957      2.527897
  H      -9.337965     -3.427002      4.429838
  H      -8.992470     -2.189041      3.234810
  H      -6.886383     -2.745851      4.342422
  H      -6.823230     -3.310417      2.683218
  H      -4.575285      3.715522      8.560545
  H      -2.889870      3.818172      8.009326
  H      -3.281406      2.959433      9.514269
  H      -4.577716      1.229927      8.175232
  H      -4.170012      2.082842      6.682958
  H      -2.148617      0.785453      8.602660
  H      -1.722551      1.676818      7.123399
  H      -3.015555     -1.945811      5.401198
  H      -0.241336     -2.837051      5.920144
  H      -1.100992     -3.138901      4.396591
  H      -3.062272     -3.695884      7.478126
  H      -2.553154     -5.358108      7.753605
  H      -1.069804     -2.790284      8.470741
  H      -1.475308     -4.176462      9.480728
  H       0.773101     -4.716453      9.154921
  H       0.901802     -3.723229      7.706965
  H      -0.436170     -6.480995      7.807962
  H       1.184906     -6.168506      7.184248
  H      -0.621048     -6.298334      5.398066
  H       0.365649     -4.853007      5.339950
  N      -4.454659     -2.779084      4.539772
  H      -4.954109     -2.636478      5.436178
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5661784-rkLT/orca E -6507.293913971411
  N      -3.109737     -3.845886      1.911673
  C      -2.291355     -4.880747      1.261110
  C      -1.974610     -6.038047      2.184515
  N      -3.165230     -6.426013      2.950422
  C      -4.303577     -6.924677      2.173294
  C      -5.570059     -6.725388      2.988355
  N      -5.645513     -5.345541      3.476110
  Mo     -3.930629     -4.296700      3.687009
  N      -2.745003     -5.026401      5.144562
  C      -3.074373     -6.428795      5.397691
  C      -2.834088     -7.257318      4.125622
  H      -4.129026     -6.538781      5.705041
  H      -2.473638     -6.843441      6.223407
  H      -3.443560     -8.173909      4.125689
  H      -1.780076     -7.564829      4.057459
  H      -6.419236     -6.971472      2.330977
  H      -5.597481     -7.459369      3.820885
  H      -4.374360     -6.330737      1.251796
  H      -4.180109     -7.987744      1.891274
  H      -1.328360     -4.476965      0.904792
  H      -2.806482     -5.263723      0.362084
  H      -1.226518     -5.727072      2.926440
  H      -1.555132     -6.884506      1.604486
  C      -0.491997      1.703727      4.081497
  C      -1.449188      2.473978      3.174042
  C      -2.907328      2.375404      3.601160
  O      -3.365793      1.005909      3.656352
  C      -3.711251      0.450039      2.449868
  O      -3.786495      1.084663      1.398514
  N      -3.942265     -0.873950      2.608997
  C      -4.423197     -1.711073      1.543104
  C      -3.418641     -2.732505      0.949083
  C      -4.122634     -3.306913     -0.328748
  C      -3.219263     -3.357429     -1.561944
  C      -2.714858     -1.957247     -1.943001
  C      -2.316268     -1.120038     -0.703296
  C      -2.127148     -1.977236      0.552895
  C      -9.720033      0.282913      9.677525
  C      -9.781834     -1.070403      8.969778
  C      -8.460591     -1.403044      8.305606
  O      -8.599949     -2.694146      7.661360
  C      -7.481980     -3.139483      7.018808
  O      -6.422577     -2.518137      6.971413
  N      -7.714414     -4.358079      6.461398
  C      -6.726262     -5.024312      5.639125
  C      -6.942420     -4.925934      4.098114
  C      -8.125383     -5.850564      3.722620
  C      -8.703016     -5.523998      2.345795
  C      -9.399116     -4.145771      2.369819
  C      -8.816735     -3.247842      3.476082
  C      -7.315211     -3.480896      3.652442
  C      -3.626668      3.160599      8.490466
  C      -3.808754      1.864783      7.702054
  C      -2.512399      1.082557      7.606625
  O      -2.775359     -0.094022      6.818478
  C      -1.708197     -0.932655      6.631009
  O      -0.603037     -0.760793      7.142279
  N      -2.076850     -1.951575      5.819756
  C      -1.225497     -3.064790      5.492902
  C      -1.679307     -4.462281      6.006282
  C      -2.187392     -4.362381      7.459937
  C      -1.132372     -3.886365      8.474988
  C       0.270656     -4.475712      8.205222
  C       0.190119     -5.715375      7.315563
  C      -0.399977     -5.371532      5.942176
  H      -0.538422      2.072364      5.117618
  H       0.547128      1.802663      3.737116
  H      -0.739433      0.633238      4.102283
  H      -1.364410      2.119841      2.134826
  H      -1.184712      3.545046      3.161006
  H      -3.555357      2.947872      2.922608
  H      -3.041232      2.742463      4.629324
  H      -4.006636     -1.291368      3.552540
  H      -4.742845     -1.050966      0.727047
  H      -5.309298     -2.265307      1.891525
  H      -4.540760     -4.298381     -0.097752
  H      -4.991975     -2.671820     -0.567344
  H      -3.765350     -3.806199     -2.406730
  H      -2.357732     -4.016261     -1.371029
  H      -1.861756     -2.057694     -2.631734
  H      -3.502402     -1.428637     -2.503244
  H      -3.075925     -0.353318     -0.495168
  H      -1.386091     -0.566396     -0.900513
  H      -1.306165     -2.687341      0.380690
  H      -1.821510     -1.351416      1.404035
  H      -9.491916      1.093341      8.969058
  H      -8.941714      0.290087     10.455291
  H     -10.678282      0.518946     10.159807
  H     -10.577095     -1.065639      8.207446
  H     -10.033124     -1.865293      9.689899
  H      -7.640834     -1.453863      9.038866
  H      -8.188285     -0.652024      7.547855
  H      -8.644192     -4.748343      6.571652
  H      -6.682830     -6.089916      5.918832
  H      -5.760098     -4.572079      5.891418
  H      -7.839069     -6.906453      3.814707
  H      -8.916583     -5.700484      4.476664
  H      -9.404426     -6.307976      2.023621
  H      -7.885336     -5.516161      1.606885
  H      -9.280996     -3.654999      1.391312
  H     -10.481837     -4.271248      2.526621
  H      -9.338479     -3.426743      4.429156
  H      -8.992388     -2.188615      3.234459
  H      -6.886920     -2.745972      4.342982
  H      -6.823077     -3.309949      2.683582
  H      -4.571894      3.716270      8.561609
  H      -2.886625      3.818595      8.009932
  H      -3.277937      2.959789      9.514893
  H      -4.574886      1.230678      8.176322
  H      -4.167919      2.083652      6.683850
  H      -2.145443      0.785935      8.602268
  H      -1.720372      1.676957      7.122534
  H      -3.015596     -1.945986      5.402369
  H      -0.241187     -2.837751      5.919579
  H      -1.101715     -3.139416      4.396490
  H      -3.062270     -3.696321      7.478540
  H      -2.552637     -5.358371      7.754144
  H      -1.070049     -2.790063      8.470913
  H      -1.474269     -4.176727      9.480716
  H       0.774486     -4.714601      9.153801
  H       0.901542     -3.721920      7.705358
  H      -0.434794     -6.480439      7.808523
  H       1.185765     -6.167448      7.183706
  H      -0.621822     -6.299385      5.399051
  H       0.364846     -4.854136      5.338725
  N      -4.454793     -2.779034      4.539828
  H      -4.954522     -2.636620      5.436119
