131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.561742539430
  N      -3.173477     -3.549378      2.057355
  C      -2.489178     -4.531671      1.200229
  C      -1.999130     -5.706451      2.022600
  N      -3.052071     -6.131586      2.968457
  C      -4.196165     -6.790134      2.298888
  C      -5.418717     -6.707918      3.192311
  N      -5.623643     -5.311161      3.594218
  Mo     -3.893596     -4.276710      3.824618
  N      -2.661972     -4.840841      5.334638
  C      -2.909437     -6.286570      5.419836
  C      -2.520731     -6.952750      4.096594
  H      -3.972455     -6.497654      5.636828
  H      -2.344233     -6.763641      6.240571
  H      -2.905538     -7.983975      4.027963
  H      -1.426365     -6.998095      4.003304
  H      -6.264571     -7.117545      2.615941
  H      -5.289322     -7.387755      4.062366
  H      -4.404085     -6.240770      1.369904
  H      -3.950792     -7.837678      2.039805
  H      -1.603210     -4.103640      0.698305
  H      -3.148760     -4.889731      0.379223
  H      -1.148565     -5.385827      2.640188
  H      -1.666620     -6.536149      1.366712
  C       1.249078      1.427760      1.808680
  C       0.159756      2.286450      2.448687
  C      -0.435614      1.673500      3.706994
  O      -1.016825      0.371356      3.452337
  C      -2.323345      0.374076      3.047301
  O      -2.994673      1.380734      2.852857
  N      -2.765509     -0.911571      2.934764
  C      -3.979524     -1.260457      2.218927
  C      -3.695169     -2.408793      1.240407
  C      -5.024921     -2.794328      0.524062
  C      -5.178104     -2.224795     -0.893527
  C      -4.694394     -0.775465     -0.963134
  C      -3.197282     -0.669238     -0.585901
  C      -2.692721     -1.910298      0.171344
  C     -10.836198     -1.162762     10.257677
  C     -10.593842     -2.428178      9.435799
  C      -9.259323     -2.373338      8.718831
  O      -9.116627     -3.596228      7.955263
  C      -7.960848     -3.698501      7.236826
  O      -7.075807     -2.842941      7.231663
  N      -7.936328     -4.863273      6.541623
  C      -6.813040     -5.249915      5.707183
  C      -6.964611     -5.015457      4.174186
  C      -8.105018     -5.936215      3.683646
  C      -8.471233     -5.813566      2.195333
  C      -8.338712     -4.367961      1.682507
  C      -8.497806     -3.381940      2.836976
  C      -7.361404     -3.544178      3.855125
  C      -3.669327      3.757199      7.063182
  C      -3.688317      2.394390      6.373158
  C      -2.627275      1.470571      6.939654
  O      -2.701843      0.225992      6.209668
  C      -1.806065     -0.737833      6.584940
  O      -1.006131     -0.616461      7.505450
  N      -1.977779     -1.835165      5.793623
  C      -1.076190     -2.966035      5.819165
  C      -1.654484     -4.322994      6.288437
  C      -2.295899     -4.188726      7.688526
  C      -1.319317     -3.846839      8.824162
  C      -0.035158     -4.713332      8.794247
  C      -0.133592     -5.839366      7.762989
  C      -0.394285     -5.262203      6.370301
  H       2.081155      1.255718      2.508757
  H       1.657795      1.911270      0.910343
  H       0.853728      0.445799      1.512167
  H      -0.652898      2.478513      1.730928
  H       0.568343      3.271728      2.729860
  H      -1.205678      2.327468      4.137861
  H       0.341624      1.478285      4.460098
  H      -2.067101     -1.657164      2.924914
  H      -4.350473     -0.367084      1.702798
  H      -4.765492     -1.598817      2.910706
  H      -5.098939     -3.891922      0.498496
  H      -5.864712     -2.452181      1.151387
  H      -6.230502     -2.297890     -1.210240
  H      -4.600497     -2.836535     -1.607016
  H      -4.866325     -0.358568     -1.966705
  H      -5.303745     -0.169240     -0.272408
  H      -3.025389      0.237258      0.014217
  H      -2.587372     -0.552822     -1.495347
  H      -2.517915     -2.714238     -0.556875
  H      -1.716052     -1.697736      0.634495
  H     -10.838449     -0.266660      9.619031
  H     -10.056329     -1.026276     11.021945
  H     -11.805106     -1.208919     10.773155
  H     -11.396046     -2.557329      8.691924
  H     -10.616084     -3.315772     10.087848
  H      -8.421661     -2.292174      9.428741
  H      -9.204563     -1.513289      8.033194
  H      -8.736589     -5.478629      6.641220
  H      -6.613040     -6.320834      5.871013
  H      -5.931825     -4.699825      6.058884
  H      -7.891397     -6.984820      3.942935
  H      -8.990781     -5.659797      4.280142
  H      -9.508033     -6.163993      2.067373
  H      -7.847180     -6.482316      1.583076
  H      -7.344464     -4.223572      1.233818
  H      -9.076531     -4.172826      0.889406
  H      -9.476681     -3.538763      3.323149
  H      -8.502372     -2.344326      2.467344
  H      -7.630390     -3.007322      4.776493
  H      -6.457980     -3.061467      3.455668
  H      -4.442599      4.418114      6.648269
  H      -2.697405      4.257272      6.933099
  H      -3.853743      3.662719      8.144212
  H      -4.675446      1.919877      6.493624
  H      -3.522193      2.507532      5.290225
  H      -2.786830      1.273719      8.011527
  H      -1.617938      1.897293      6.822984
  H      -4.071074     -2.539799      5.963955
  H      -0.247277     -2.695004      6.486904
  H      -0.663153     -3.116111      4.807041
  H      -3.089232     -3.426562      7.642345
  H      -2.805062     -5.141261      7.905699
  H      -1.053927     -2.781544      8.766238
  H      -1.846207     -3.981383      9.781505
  H       0.176740     -5.125997      9.792076
  H       0.831688     -4.084367      8.530947
  H      -0.939742     -6.537967      8.045467
  H       0.796718     -6.429238      7.749577
  H      -0.479274     -6.065405      5.628451
  H       0.497584     -4.685080      6.071847
  N      -4.726442     -2.556260      5.174683
  H      -5.648073     -2.711549      5.603348
  H      -4.749094     -1.587472      4.834370
  H      -2.491091     -1.666023      4.927285
  N      -5.058817     -3.779185      3.056609
  N      -5.833681     -3.503284      2.317410
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.656927830149
  N      -3.188676     -3.503655      2.060414
  C      -2.509814     -4.490864      1.208702
  C      -2.031607     -5.665332      2.027945
  N      -3.078685     -6.093003      2.978015
  C      -4.229306     -6.754655      2.314578
  C      -5.451430     -6.690373      3.214950
  N      -5.674149     -5.299945      3.628083
  Mo     -3.922435     -4.241213      3.854617
  N      -2.662298     -4.813138      5.357382
  C      -2.906929     -6.262146      5.429512
  C      -2.532810     -6.917161      4.097108
  H      -3.966580     -6.478563      5.656731
  H      -2.330702     -6.745414      6.239555
  H      -2.915636     -7.948899      4.025660
  H      -1.439570     -6.958104      3.991795
  H      -6.296092     -7.104430      2.640689
  H      -5.307590     -7.376902      4.078955
  H      -4.446417     -6.202300      1.389350
  H      -3.978726     -7.798982      2.050118
  H      -1.617559     -4.071533      0.710608
  H      -3.169922     -4.841703      0.385020
  H      -1.179485     -5.348224      2.645162
  H      -1.703777     -6.495086      1.370640
  C       1.331868      1.345791      1.818605
  C       0.259073      2.235765      2.442027
  C      -0.368835      1.643174      3.694103
  O      -0.976936      0.355678      3.431608
  C      -2.272900      0.391790      2.999662
  O      -2.912117      1.412348      2.787656
  N      -2.749801     -0.877434      2.881682
  C      -3.954270     -1.197243      2.135772
  C      -3.663086     -2.371380      1.188691
  C      -4.962684     -2.753234      0.419710
  C      -5.083990     -2.247356     -0.995952
  C      -4.588194     -0.801939     -1.093713
  C      -3.093646     -0.699141     -0.680405
  C      -2.621581     -1.923439      0.131152
  C     -10.955272     -1.348554     10.366780
  C     -10.690559     -2.596207      9.524892
  C      -9.360066     -2.503605      8.804357
  O      -9.195641     -3.711672      8.021732
  C      -8.040900     -3.779814      7.297985
  O      -7.172680     -2.906764      7.302567
  N      -7.995126     -4.932784      6.584897
  C      -6.866345     -5.280296      5.742017
  C      -7.026564     -5.023747      4.212558
  C      -8.141863     -5.951724      3.681418
  C      -8.509284     -5.783922      2.185349
  C      -8.425230     -4.312578      1.703518
  C      -8.616957     -3.384934      2.905786
  C      -7.479136     -3.545965      3.928496
  C      -3.600123      3.830442      6.998868
  C      -3.624558      2.458521      6.327365
  C      -2.574537      1.534561      6.912611
  O      -2.658366      0.283352      6.196270
  C      -1.775296     -0.687617      6.581231
  O      -0.973865     -0.570472      7.500577
  N      -1.963091     -1.786252      5.796096
  C      -1.075069     -2.931724      5.825039
  C      -1.647592     -4.293637      6.301298
  C      -2.275542     -4.164883      7.708432
  C      -1.289665     -3.820915      8.835629
  C      -0.001770     -4.681182      8.791469
  C      -0.104879     -5.805342      7.758829
  C      -0.382049     -5.227088      6.369679
  H       2.150289      1.152543      2.529175
  H       1.764864      1.814570      0.923850
  H       0.910182      0.374692      1.520181
  H      -0.538313      2.446321      1.712435
  H       0.689222      3.211091      2.725696
  H      -1.128451      2.318695      4.111014
  H       0.390652      1.429856      4.460300
  H      -2.075451     -1.645029      2.894357
  H      -4.288198     -0.302595      1.597560
  H      -4.766553     -1.503124      2.807494
  H      -5.045494     -3.849833      0.420201
  H      -5.819086     -2.379341      0.988640
  H      -6.140771     -2.355433     -1.301131
  H      -4.496959     -2.883417     -1.681527
  H      -4.740140     -0.411698     -2.111236
  H      -5.202456     -0.170511     -0.430307
  H      -2.923841      0.221781     -0.100981
  H      -2.461094     -0.615149     -1.577754
  H      -2.440438     -2.751353     -0.568002
  H      -1.653823     -1.712225      0.613590
  H     -10.977872     -0.443099      9.741873
  H     -10.175505     -1.207993     11.130420
  H     -11.921157     -1.422045     10.884744
  H     -11.492717     -2.730189      8.781833
  H     -10.692572     -3.493865     10.163404
  H      -8.521587     -2.416373      9.512593
  H      -9.325134     -1.632330      8.131733
  H      -8.781694     -5.566644      6.676703
  H      -6.641662     -6.348942      5.887634
  H      -5.997485     -4.716323      6.102114
  H      -7.904349     -7.002526      3.910003
  H      -9.038613     -5.715388      4.277991
  H      -9.536894     -6.157948      2.049253
  H      -7.867858     -6.417008      1.553219
  H      -7.432848     -4.097894      1.242075
  H      -9.173275     -4.115588      0.919838
  H      -9.587054     -3.594835      3.389569
  H      -8.660371     -2.335828      2.572010
  H      -7.771004     -3.048943      4.867355
  H      -6.583242     -3.017823      3.537218
  H      -4.365793      4.491161      6.569820
  H      -2.623740      4.321659      6.868456
  H      -3.792304      3.752112      8.079831
  H      -4.615883      1.992190      6.447608
  H      -3.450184      2.555518      5.243906
  H      -2.741170      1.351978      7.985922
  H      -1.561104      1.951500      6.796302
  H      -4.085855     -2.522808      6.016420
  H      -0.241219     -2.664925      6.488311
  H      -0.669476     -3.084920      4.810343
  H      -3.072538     -3.405846      7.671911
  H      -2.778479     -5.120116      7.928249
  H      -1.029705     -2.754289      8.777452
  H      -1.806595     -3.959860      9.797816
  H       0.221768     -5.094999      9.786272
  H       0.859483     -4.047497      8.521179
  H      -0.904945     -6.508221      8.047817
  H       0.828083     -6.390788      7.735234
  H      -0.470495     -6.029894      5.627668
  H       0.504075     -4.645287      6.063166
  N      -4.749272     -2.535958      5.233116
  H      -5.666003     -2.701459      5.669792
  H      -4.779984     -1.564445      4.901363
  H      -2.476543     -1.607589      4.928469
  N      -5.134194     -3.732829      3.083546
  N      -5.939721     -3.447585      2.352247
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.734906706423
  N      -3.165984     -3.483197      2.051602
  C      -2.488667     -4.476569      1.208144
  C      -2.026113     -5.649722      2.032086
  N      -3.077208     -6.076862      2.980236
  C      -4.228615     -6.744353      2.317439
  C      -5.455866     -6.692906      3.218597
  N      -5.706764     -5.307474      3.629980
  Mo     -3.925704     -4.223501      3.860252
  N      -2.653579     -4.804160      5.373648
  C      -2.901957     -6.253515      5.433917
  C      -2.530508     -6.902100      4.098665
  H      -3.961434     -6.470937      5.660314
  H      -2.325392     -6.742410      6.241023
  H      -2.914188     -7.933195      4.023435
  H      -1.437499     -6.942578      3.993111
  H      -6.295242     -7.117672      2.645359
  H      -5.298620     -7.379515      4.081783
  H      -4.449365     -6.196291      1.390392
  H      -3.969446     -7.786974      2.057117
  H      -1.589652     -4.066110      0.715837
  H      -3.145246     -4.825186      0.380610
  H      -1.176225     -5.334226      2.653323
  H      -1.699163     -6.482742      1.379230
  C       1.372542      1.348286      1.792677
  C       0.308879      2.238991      2.430042
  C      -0.311288      1.641665      3.683769
  O      -0.924465      0.357767      3.417081
  C      -2.221842      0.401958      2.990961
  O      -2.856399      1.426763      2.786429
  N      -2.706955     -0.862711      2.868227
  C      -3.916071     -1.171743      2.122420
  C      -3.630474     -2.348411      1.172631
  C      -4.926316     -2.727856      0.398292
  C      -5.060124     -2.233893     -1.008980
  C      -4.567684     -0.786404     -1.108425
  C      -3.068446     -0.682087     -0.701716
  C      -2.589221     -1.905171      0.110460
  C     -10.990629     -1.402089     10.396633
  C     -10.718160     -2.649761      9.557242
  C      -9.396945     -2.542308      8.821875
  O      -9.224486     -3.751386      8.042466
  C      -8.077045     -3.806677      7.306562
  O      -7.220233     -2.921964      7.297727
  N      -8.022335     -4.961388      6.596943
  C      -6.895894     -5.289394      5.745067
  C      -7.072543     -5.037626      4.216868
  C      -8.171918     -5.981041      3.679011
  C      -8.561142     -5.816914      2.183539
  C      -8.524413     -4.342036      1.696013
  C      -8.726098     -3.430697      2.917633
  C      -7.577117     -3.556242      3.940489
  C      -3.556741      3.858580      6.959404
  C      -3.583936      2.481114      6.299505
  C      -2.544836      1.555335      6.900664
  O      -2.632562      0.299915      6.192624
  C      -1.758897     -0.674978      6.587955
  O      -0.960682     -0.559151      7.509704
  N      -1.950655     -1.775357      5.805910
  C      -1.068495     -2.926401      5.841414
  C      -1.640941     -4.288797      6.318443
  C      -2.268971     -4.162443      7.726111
  C      -1.284281     -3.819632      8.854736
  C       0.004001     -4.679131      8.809908
  C      -0.098077     -5.801571      7.775383
  C      -0.374868     -5.221624      6.386859
  H       2.196227      1.147090      2.494894
  H       1.800025      1.820102      0.896867
  H       0.942414      0.381146      1.492436
  H      -0.493338      2.456301      1.707828
  H       0.744537      3.211287      2.715807
  H      -1.065880      2.317734      4.109739
  H       0.452187      1.421089      4.443918
  H      -2.038885     -1.636165      2.875674
  H      -4.245002     -0.273496      1.587317
  H      -4.728845     -1.472139      2.794008
  H      -5.007477     -3.824345      0.402155
  H      -5.780977     -2.351475      0.959076
  H      -6.124669     -2.360079     -1.290399
  H      -4.477650     -2.867595     -1.701722
  H      -4.730037     -0.395075     -2.123968
  H      -5.175092     -0.155656     -0.438203
  H      -2.895786      0.238367     -0.122103
  H      -2.441302     -0.597002     -1.602533
  H      -2.411400     -2.733072     -0.588758
  H      -1.618896     -1.694065      0.588234
  H     -11.032282     -0.499801      9.768126
  H     -10.204619     -1.247611     11.151136
  H     -11.949764     -1.486329     10.925389
  H     -11.526413     -2.797837      8.823534
  H     -10.701104     -3.544542     10.199560
  H      -8.552074     -2.440612      9.520535
  H      -9.381201     -1.673595      8.145224
  H      -8.797447     -5.607830      6.697698
  H      -6.649580     -6.353442      5.889802
  H      -6.035467     -4.708476      6.098217
  H      -7.911566     -7.027411      3.902566
  H      -9.070614     -5.764269      4.279502
  H      -9.581871     -6.214425      2.063822
  H      -7.913901     -6.435322      1.542492
  H      -7.545912     -4.092863      1.211372
  H      -9.290902     -4.163786      0.925120
  H      -9.682579     -3.678182      3.410674
  H      -8.807781     -2.381235      2.591605
  H      -7.882865     -3.076139      4.885024
  H      -6.689902     -2.986652      3.545122
  H      -4.314649      4.520207      6.518185
  H      -2.576290      4.342703      6.833100
  H      -3.758540      3.790743      8.039308
  H      -4.579125      2.021825      6.415350
  H      -3.399478      2.567618      5.216588
  H      -2.720194      1.381767      7.974109
  H      -1.527958      1.964994      6.788699
  H      -4.091235     -2.513977      6.034556
  H      -0.235253     -2.661207      6.506123
  H      -0.662361     -3.081638      4.827327
  H      -3.066283     -3.403429      7.690613
  H      -2.771574     -5.118302      7.943954
  H      -1.024858     -2.752685      8.798475
  H      -1.801639     -3.960366      9.816448
  H       0.227210     -5.094525      9.804105
  H       0.865067     -4.044541      8.541167
  H      -0.897970     -6.505226      8.062847
  H       0.835216     -6.386506      7.751404
  H      -0.462502     -6.023867      5.643892
  H       0.511100     -4.639043      6.081480
  N      -4.754192     -2.526097      5.250181
  H      -5.671264     -2.698019      5.685142
  H      -4.785476     -1.554504      4.919836
  H      -2.459848     -1.593490      4.936413
  N      -5.196224     -3.692588      3.054892
  N      -6.014651     -3.401722      2.321654
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.792187394130
  N      -3.154375     -3.464375      2.047546
  C      -2.483358     -4.465163      1.211262
  C      -2.036359     -5.638291      2.037596
  N      -3.090506     -6.059291      2.985321
  C      -4.245353     -6.728208      2.326554
  C      -5.472378     -6.685871      3.231550
  N      -5.745742     -5.307408      3.643021
  Mo     -3.936245     -4.202325      3.870772
  N      -2.650639     -4.793454      5.384527
  C      -2.902662     -6.242585      5.438402
  C      -2.540426     -6.886572      4.100597
  H      -3.961384     -6.458832      5.669222
  H      -2.323098     -6.737187      6.240342
  H      -2.926709     -7.916568      4.024551
  H      -1.448056     -6.928487      3.989872
  H      -6.309997     -7.119274      2.661700
  H      -5.300481     -7.372687      4.092830
  H      -4.470273     -6.183543      1.398453
  H      -3.982049     -7.770201      2.069178
  H      -1.578085     -4.064631      0.722144
  H      -3.139435     -4.809824      0.381421
  H      -1.186201     -5.327500      2.660951
  H      -1.713929     -6.475847      1.388668
  C       1.415821      1.337204      1.795361
  C       0.358997      2.234311      2.435049
  C      -0.267042      1.637774      3.686363
  O      -0.887555      0.358489      3.414337
  C      -2.182362      0.412640      2.980562
  O      -2.807957      1.443680      2.772858
  N      -2.677086     -0.847654      2.853506
  C      -3.882709     -1.146049      2.095851
  C      -3.599304     -2.331627      1.153693
  C      -4.883309     -2.709764      0.363326
  C      -5.014335     -2.235825     -1.046369
  C      -4.519002     -0.789662     -1.153056
  C      -3.020180     -0.689145     -0.736216
  C      -2.547721     -1.905650      0.092984
  C     -11.041094     -1.481331     10.447977
  C     -10.760373     -2.723560      9.603250
  C      -9.445762     -2.598955      8.858852
  O      -9.264891     -3.803785      8.074677
  C      -8.122409     -3.843634      7.330610
  O      -7.275482     -2.949253      7.318312
  N      -8.058682     -4.995406      6.616421
  C      -6.932283     -5.300879      5.757012
  C      -7.117144     -5.044619      4.231935
  C      -8.193318     -5.998417      3.672538
  C      -8.579986     -5.816696      2.176326
  C      -8.582863     -4.333453      1.705817
  C      -8.814011     -3.454375      2.949541
  C      -7.666883     -3.561482      3.977243
  C      -3.514235      3.887517      6.918829
  C      -3.552493      2.506732      6.266474
  C      -2.520834      1.575468      6.872195
  O      -2.618525      0.316728      6.170951
  C      -1.750507     -0.661346      6.570927
  O      -0.950178     -0.544619      7.490493
  N      -1.947951     -1.765781      5.794921
  C      -1.067074     -2.918036      5.835952
  C      -1.636150     -4.278530      6.322455
  C      -2.257129     -4.148225      7.733000
  C      -1.267785     -3.801351      8.856126
  C       0.020649     -4.660367      8.808000
  C      -0.085811     -5.785988      7.777392
  C      -0.369298     -5.210459      6.388457
  H       2.237687      1.126673      2.496941
  H       1.847407      1.808233      0.901112
  H       0.976539      0.375089      1.491831
  H      -0.440823      2.459357      1.712629
  H       0.801228      3.202700      2.724110
  H      -1.017963      2.318043      4.112327
  H       0.492853      1.409652      4.447853
  H      -2.017421     -1.628264      2.867602
  H      -4.197737     -0.246225      1.555048
  H      -4.703389     -1.434224      2.761987
  H      -4.968035     -3.806023      0.377651
  H      -5.741964     -2.322186      0.904368
  H      -6.085035     -2.379076     -1.311528
  H      -4.432045     -2.874570     -1.735397
  H      -4.677749     -0.403470     -2.171116
  H      -5.124416     -0.152101     -0.487584
  H      -2.846593      0.234702     -0.162348
  H      -2.388069     -0.613943     -1.634284
  H      -2.370247     -2.740993     -0.597401
  H      -1.578636     -1.694213      0.573427
  H     -11.097554     -0.577919      9.822235
  H     -10.251550     -1.319853     11.197304
  H     -11.995416     -1.577945     10.983288
  H     -11.572072     -2.878916      8.874881
  H     -10.728547     -3.619808     10.242973
  H      -8.597145     -2.489443      9.551767
  H      -9.444825     -1.728296      8.184514
  H      -8.823895     -5.653223      6.718865
  H      -6.667225     -6.361471      5.894697
  H      -6.080844     -4.707312      6.110226
  H      -7.913308     -7.043043      3.880016
  H      -9.099604     -5.809444      4.270857
  H      -9.591173     -6.235645      2.050465
  H      -7.917355     -6.411745      1.528526
  H      -7.613181     -4.040706      1.217413
  H      -9.356256     -4.165687      0.939589
  H      -9.763055     -3.743464      3.434125
  H      -8.928309     -2.401444      2.644965
  H      -7.988433     -3.111034      4.930452
  H      -6.798484     -2.952792      3.589474
  H      -4.266757      4.552774      6.473891
  H      -2.529920      4.363052      6.789949
  H      -3.716621      3.827256      7.999074
  H      -4.551354      2.056278      6.384821
  H      -3.367073      2.585674      5.183156
  H      -2.696706      1.408674      7.946667
  H      -1.500827      1.976522      6.757342
  H      -4.091542     -2.502868      6.057628
  H      -0.231388     -2.649632      6.496346
  H      -0.664608     -3.078692      4.821355
  H      -3.054948     -3.389526      7.698873
  H      -2.758263     -5.103687      7.955931
  H      -1.009222     -2.734339      8.795390
  H      -1.780566     -3.939341      9.820641
  H       0.248673     -5.072668      9.802366
  H       0.880147     -4.026202      8.533348
  H      -0.884042     -6.489115      8.070679
  H       0.847613     -6.370563      7.750841
  H      -0.460035     -6.015301      5.648448
  H       0.514944     -4.628513      6.077144
  N      -4.756643     -2.512810      5.274911
  H      -5.672378     -2.689916      5.710942
  H      -4.787687     -1.541442      4.945548
  H      -2.457696     -1.585040      4.925608
  N      -5.270348     -3.645777      3.035324
  N      -6.095983     -3.349248      2.317792
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.833241239905
  N      -3.132921     -3.449312      2.042924
  C      -2.465367     -4.458937      1.216564
  C      -2.035967     -5.632029      2.048663
  N      -3.098617     -6.043919      2.990493
  C      -4.252732     -6.714251      2.331338
  C      -5.480956     -6.679421      3.235902
  N      -5.774835     -5.307434      3.643733
  Mo     -3.943957     -4.180459      3.872417
  N      -2.657990     -4.782674      5.391561
  C      -2.913652     -6.230316      5.442840
  C      -2.552563     -6.872809      4.106508
  H      -3.973232     -6.443710      5.672462
  H      -2.336466     -6.729302      6.244112
  H      -2.941777     -7.901623      4.029689
  H      -1.460261     -6.917579      3.996792
  H      -6.314139     -7.122911      2.667080
  H      -5.298389     -7.364496      4.097269
  H      -4.476901     -6.174265      1.400243
  H      -3.985459     -7.756532      2.079495
  H      -1.552584     -4.068579      0.733344
  H      -3.117823     -4.800985      0.382666
  H      -1.188069     -5.325801      2.677437
  H      -1.715255     -6.475281      1.406460
  C       1.456980      1.343514      1.779527
  C       0.405380      2.241712      2.426580
  C      -0.218422      1.642332      3.677781
  O      -0.842389      0.364984      3.403606
  C      -2.137160      0.424065      2.969391
  O      -2.758750      1.458629      2.762494
  N      -2.637309     -0.833866      2.840930
  C      -3.842826     -1.125186      2.079308
  C      -3.564420     -2.316373      1.141586
  C      -4.842814     -2.694268      0.345527
  C      -4.977936     -2.231123     -1.067589
  C      -4.482241     -0.785606     -1.178128
  C      -2.983015     -0.687622     -0.758599
  C      -2.509863     -1.899317      0.079226
  C     -11.054238     -1.551824     10.499569
  C     -10.769446     -2.789100      9.648951
  C      -9.464457     -2.648644      8.890609
  O      -9.279091     -3.849548      8.101428
  C      -8.144632     -3.875056      7.344852
  O      -7.307315     -2.971809      7.325750
  N      -8.075898     -5.024327      6.626216
  C      -6.953890     -5.309201      5.754406
  C      -7.151889     -5.050291      4.232885
  C      -8.210429     -6.016010      3.662560
  C      -8.610052     -5.829161      2.169914
  C      -8.657948     -4.344012      1.708969
  C      -8.901456     -3.489973      2.971173
  C      -7.748030     -3.569546      3.998975
  C      -3.475410      3.912097      6.881782
  C      -3.521953      2.529287      6.234328
  C      -2.503569      1.590485      6.850689
  O      -2.608065      0.329895      6.153296
  C      -1.749631     -0.652906      6.561891
  O      -0.952851     -0.537959      7.484794
  N      -1.949490     -1.759470      5.788786
  C      -1.071868     -2.913356      5.838490
  C      -1.645539     -4.269968      6.329274
  C      -2.268128     -4.133377      7.738591
  C      -1.279952     -3.785674      8.862216
  C       0.005962     -4.648744      8.818953
  C      -0.102210     -5.777362      7.791709
  C      -0.381483     -5.205275      6.400595
  H       2.280884      1.127270      2.476933
  H       1.886642      1.816409      0.885339
  H       1.012629      0.384456      1.473914
  H      -0.396305      2.471306      1.707756
  H       0.851132      3.207942      2.717503
  H      -0.966848      2.322983      4.107686
  H       0.542705      1.409900      4.436692
  H      -1.982825     -1.618688      2.857329
  H      -4.149586     -0.224115      1.535722
  H      -4.666485     -1.404195      2.745132
  H      -4.930901     -3.790229      0.367302
  H      -5.703387     -2.298771      0.876152
  H      -6.053442     -2.387650     -1.312680
  H      -4.398919     -2.871310     -1.758202
  H      -4.641611     -0.399826     -2.196193
  H      -5.084269     -0.145607     -0.511984
  H      -2.808536      0.237937     -0.187955
  H      -2.350391     -0.617243     -1.656609
  H      -2.334263     -2.738456     -0.606781
  H      -1.539994     -1.686054      0.557565
  H     -11.127225     -0.647712      9.876542
  H     -10.258343     -1.383497     11.240625
  H     -12.001579     -1.659840     11.045013
  H     -11.587317     -2.951546      8.929088
  H     -10.721078     -3.686380     10.286193
  H      -8.609531     -2.531536      9.574470
  H      -9.480277     -1.776502      8.218359
  H      -8.831157     -5.692661      6.733979
  H      -6.670464     -6.366078      5.885128
  H      -6.109616     -4.703185      6.103409
  H      -7.910805     -7.057255      3.858019
  H      -9.118785     -5.850379      4.264824
  H      -9.612696     -6.270326      2.052411
  H      -7.940537     -6.405408      1.511895
  H      -7.708344     -4.015522      1.204504
  H      -9.447879     -4.192294      0.956263
  H      -9.837032     -3.820027      3.455388
  H      -9.053248     -2.436572      2.684863
  H      -8.082843     -3.147263      4.959210
  H      -6.902959     -2.922830      3.620617
  H      -4.218265      4.582683      6.428700
  H      -2.485716      4.377845      6.758433
  H      -3.686351      3.857923      7.960711
  H      -4.525886      2.088761      6.346964
  H      -3.327471      2.602112      5.152190
  H      -2.687964      1.428964      7.924534
  H      -1.479179      1.981608      6.741040
  H      -4.098931     -2.487960      6.067401
  H      -0.237307     -2.644042      6.499992
  H      -0.666588     -3.079475      4.825976
  H      -3.063684     -3.372413      7.700652
  H      -2.772406     -5.086692      7.963641
  H      -1.018208     -2.719555      8.798474
  H      -1.794660     -3.919016      9.826315
  H       0.231085     -5.058581      9.814978
  H       0.867801     -4.018038      8.543710
  H      -0.903063     -6.477191      8.085717
  H       0.829474     -6.364799      7.768553
  H      -0.473418     -6.012289      5.662908
  H       0.505005     -4.626987      6.089010
  N      -4.761561     -2.496093      5.282757
  H      -5.678531     -2.677086      5.713864
  H      -4.789466     -1.525216      4.952634
  H      -2.453931     -1.578276      4.916868
  N      -5.329436     -3.598246      3.000174
  N      -6.158064     -3.293587      2.294380
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.863377301389
  N      -3.117167     -3.435544      2.040387
  C      -2.455063     -4.454516      1.223192
  C      -2.043610     -5.628708      2.060643
  N      -3.115387     -6.028849      2.996398
  C      -4.269060     -6.698659      2.337571
  C      -5.495328     -6.669890      3.243972
  N      -5.803288     -5.304207      3.649040
  Mo     -3.956711     -4.156160      3.873486
  N      -2.673598     -4.771404      5.393874
  C      -2.932945     -6.217148      5.446865
  C      -2.574050     -6.860352      4.112735
  H      -3.993475     -6.425842      5.676553
  H      -2.358290     -6.720039      6.247577
  H      -2.967227     -7.887669      4.036389
  H      -1.481952     -6.909530      4.003294
  H      -6.325491     -7.122544      2.677134
  H      -5.302704     -7.353580      4.105002
  H      -4.492110     -6.162372      1.404039
  H      -4.000587     -7.741930      2.090125
  H      -1.534855     -4.074814      0.745176
  H      -3.104922     -4.792709      0.385610
  H      -1.197286     -5.328494      2.694453
  H      -1.725876     -6.478088      1.425133
  C       1.500391      1.342316      1.775923
  C       0.453041      2.244849      2.424320
  C      -0.174792      1.646292      3.674005
  O      -0.803721      0.371356      3.398388
  C      -2.096645      0.436271      2.958269
  O      -2.711861      1.474507      2.747107
  N      -2.602972     -0.819294      2.829520
  C      -3.805728     -1.104225      2.060263
  C      -3.532574     -2.303154      1.130405
  C      -4.805160     -2.678731      0.326751
  C      -4.937790     -2.225903     -1.093950
  C      -4.435592     -0.783895     -1.209372
  C      -2.938111     -0.693640     -0.781601
  C      -2.471393     -1.899774      0.069093
  C     -11.067210     -1.635423     10.562604
  C     -10.779470     -2.864907      9.701722
  C      -9.482613     -2.708369      8.932682
  O      -9.293793     -3.902493      8.134059
  C      -8.166022     -3.912900      7.367230
  O      -7.336771     -3.002426      7.346899
  N      -8.093245     -5.056903      6.639793
  C      -6.974858     -5.321030      5.756365
  C      -7.181001     -5.054406      4.238463
  C      -8.220098     -6.029582      3.653252
  C      -8.616411     -5.829302      2.162974
  C      -8.699019     -4.341066      1.721226
  C      -8.966982     -3.515958      2.998459
  C      -7.815689     -3.578308      4.029586
  C      -3.437420      3.938280      6.836400
  C      -3.496777      2.553878      6.193434
  C      -2.491029      1.606013      6.816868
  O      -2.605261      0.343204      6.124109
  C      -1.755482     -0.643886      6.540348
  O      -0.960708     -0.529216      7.465125
  N      -1.958400     -1.753958      5.772213
  C      -1.082694     -2.908213      5.831198
  C      -1.661251     -4.259306      6.329747
  C      -2.283884     -4.112536      7.738067
  C      -1.295152     -3.762175      8.860107
  C      -0.012552     -4.630486      8.822368
  C      -0.124500     -5.764470      7.801357
  C      -0.400579     -5.198847      6.407053
  H       2.322999      1.120237      2.472991
  H       1.932638      1.814647      0.882683
  H       1.050960      0.386466      1.468122
  H      -0.347237      2.479141      1.705510
  H       0.903092      3.208567      2.716917
  H      -0.921136      2.329427      4.103460
  H       0.584341      1.409925      4.433654
  H      -1.954235     -1.608478      2.853317
  H      -4.100818     -0.202904      1.510561
  H      -4.634977     -1.371050      2.724448
  H      -4.902219     -3.773757      0.357674
  H      -5.667066     -2.270892      0.844991
  H      -6.017678     -2.388138     -1.324191
  H      -4.362473     -2.871301     -1.782609
  H      -4.588361     -0.399262     -2.228805
  H      -5.035248     -0.138244     -0.546561
  H      -2.762042      0.234691     -0.216232
  H      -2.300942     -0.632834     -1.677050
  H      -2.298163     -2.745358     -0.609642
  H      -1.501611     -1.685650      0.547309
  H     -11.153590     -0.728160      9.945894
  H     -10.266137     -1.464788     11.297528
  H     -12.008642     -1.754953     11.115835
  H     -11.602348     -3.029947      8.988186
  H     -10.717704     -3.765682     10.332847
  H      -8.622617     -2.588080      9.609605
  H      -9.512028     -1.832186      8.266137
  H      -8.840091     -5.734361      6.748991
  H      -6.675954     -6.374904      5.877501
  H      -6.137151     -4.705661      6.104597
  H      -7.904667     -7.068593      3.833536
  H      -9.133082     -5.888849      4.255263
  H      -9.609744     -6.289487      2.039631
  H      -7.934734     -6.384847      1.499397
  H      -7.763137     -3.979563      1.214210
  H      -9.496872     -4.200866      0.974864
  H      -9.893651     -3.885347      3.470630
  H      -9.150081     -2.461501      2.735268
  H      -8.163420     -3.189709      4.997587
  H      -7.001611     -2.895603      3.666316
  H      -4.170956      4.615464      6.377992
  H      -2.442142      4.392620      6.715419
  H      -3.653235      3.890224      7.914654
  H      -4.505982      2.125101      6.303573
  H      -3.296968      2.620625      5.111985
  H      -2.680842      1.450257      7.890612
  H      -1.462173      1.985742      6.709272
  H      -4.106832     -2.469710      6.074989
  H      -0.248428     -2.636042      6.491926
  H      -0.675692     -3.082257      4.820772
  H      -3.076590     -3.348814      7.695362
  H      -2.791899     -5.062680      7.968106
  H      -1.029361     -2.697410      8.790479
  H      -1.810785     -3.888107      9.824666
  H       0.210441     -5.035609      9.820783
  H       0.851841     -4.004648      8.544057
  H      -0.928207     -6.459653      8.098607
  H       0.804937     -6.355543      7.782009
  H      -0.495105     -6.009529      5.673691
  H       0.488262     -4.625641      6.092940
  N      -4.767405     -2.475641      5.288931
  H      -5.685727     -2.659282      5.715071
  H      -4.791078     -1.505594      4.957130
  H      -2.458772     -1.574879      4.897910
  N      -5.386741     -3.547369      2.968622
  N      -6.220221     -3.230895      2.277881
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.886106784897
  N      -3.096849     -3.422668      2.037217
  C      -2.438025     -4.451181      1.230936
  C      -2.046282     -5.626331      2.075611
  N      -3.131137     -6.013238      3.001119
  C      -4.281010     -6.682450      2.338621
  C      -5.506250     -6.659074      3.244483
  N      -5.825427     -5.298245      3.645617
  Mo     -3.970508     -4.128838      3.867497
  N      -2.699949     -4.757972      5.392202
  C      -2.962834     -6.201359      5.449948
  C      -2.600137     -6.847507      4.120432
  H      -4.025313     -6.404088      5.675745
  H      -2.394354     -6.706844      6.253320
  H      -2.997334     -7.873192      4.043912
  H      -1.507853     -6.901956      4.016173
  H      -6.331128     -7.121440      2.677648
  H      -5.306895     -7.340992      4.106018
  H      -4.499799     -6.149701      1.402073
  H      -4.011455     -7.726988      2.096017
  H      -1.509538     -4.081979      0.760430
  H      -3.082936     -4.785961      0.388135
  H      -1.203610     -5.331968      2.716933
  H      -1.729432     -6.482069      1.448311
  C       1.542191      1.349417      1.763411
  C       0.497267      2.254295      2.412904
  C      -0.132541      1.656084      3.661814
  O      -0.763999      0.382039      3.386458
  C      -2.055498      0.450104      2.941756
  O      -2.666437      1.490193      2.726555
  N      -2.565980     -0.803980      2.814413
  C      -3.766570     -1.085174      2.040117
  C      -3.497443     -2.291516      1.119697
  C      -4.765598     -2.667583      0.311377
  C      -4.895869     -2.225202     -1.116969
  C      -4.388608     -0.786427     -1.238743
  C      -2.893203     -0.700624     -0.803694
  C      -2.430973     -1.899812      0.059740
  C     -11.047954     -1.717632     10.633602
  C     -10.761698     -2.938147      9.759539
  C      -9.475360     -2.765914      8.976329
  O      -9.287261     -3.952107      8.165850
  C      -8.168545     -3.947729      7.385554
  O      -7.346351     -3.031164      7.363127
  N      -8.095734     -5.085642      6.647917
  C      -6.984745     -5.331532      5.749196
  C      -7.202545     -5.057074      4.234651
  C      -8.230241     -6.041623      3.645113
  C      -8.634155     -5.837114      2.159209
  C      -8.749668     -4.349646      1.729885
  C      -9.025944     -3.545359      3.018771
  C      -7.870424     -3.589760      4.048382
  C      -3.405972      3.962879      6.802230
  C      -3.473854      2.578505      6.160035
  C      -2.484678      1.620840      6.794739
  O      -2.604678      0.357759      6.102718
  C      -1.766507     -0.635058      6.528324
  O      -0.978836     -0.524250      7.459776
  N      -1.970610     -1.745956      5.761242
  C      -1.099809     -2.902658      5.830385
  C      -1.689803     -4.247527      6.331278
  C      -2.318652     -4.089969      7.735660
  C      -1.333363     -3.740343      8.860700
  C      -0.056240     -4.617183      8.833618
  C      -0.170321     -5.755439      7.817504
  C      -0.435382     -5.194534      6.419264
  H       2.364245      1.124079      2.460063
  H       1.975553      1.821620      0.870637
  H       1.090325      0.395327      1.454238
  H      -0.302566      2.491020      1.694441
  H       0.949718      3.216640      2.706199
  H      -0.878115      2.340230      4.090936
  H       0.625821      1.418199      4.421712
  H      -1.921238     -1.595920      2.845309
  H      -4.051892     -0.184839      1.483638
  H      -4.600306     -1.340470      2.703782
  H      -4.871817     -3.761371      0.352435
  H      -5.628506     -2.247596      0.818816
  H      -5.978678     -2.390890     -1.333079
  H      -4.324322     -2.876413     -1.802805
  H      -4.534128     -0.403623     -2.259838
  H      -4.987670     -0.135938     -0.580077
  H      -2.717445      0.231757     -0.245111
  H      -2.251463     -0.649245     -1.696488
  H      -2.259188     -2.751917     -0.611168
  H      -1.461418     -1.682541      0.537002
  H     -11.148376     -0.806231     10.025181
  H     -10.239296     -1.546891     11.360150
  H     -11.981739     -1.848385     11.197172
  H     -11.591890     -3.103617      9.054629
  H     -10.685807     -3.843406     10.382653
  H      -8.608215     -2.644604      9.643902
  H      -9.519157     -1.884686      8.317241
  H      -8.835001     -5.770812      6.760397
  H      -6.672651     -6.382750      5.860286
  H      -6.150978     -4.708566      6.093765
  H      -7.902145     -7.078087      3.814170
  H      -9.142790     -5.919581      4.252394
  H      -9.620317     -6.313990      2.040590
  H      -7.948215     -6.377993      1.487833
  H      -7.832506     -3.965171      1.210007
  H      -9.561996     -4.222643      0.996746
  H      -9.940647     -3.948554      3.486171
  H      -9.239307     -2.491782      2.775796
  H      -8.226917     -3.232341      5.023595
  H      -7.088287     -2.874270      3.700555
  H      -4.127297      4.647462      6.335520
  H      -2.404610      4.406206      6.691006
  H      -3.633375      3.918460      7.878255
  H      -4.488759      2.160828      6.260186
  H      -3.261934      2.641647      5.080779
  H      -2.686682      1.468468      7.866711
  H      -1.450858      1.989312      6.696660
  H      -4.123410     -2.446877      6.073273
  H      -0.268522     -2.630968      6.495039
  H      -0.686350     -3.083660      4.823836
  H      -3.106369     -3.321573      7.685262
  H      -2.833874     -5.035740      7.967723
  H      -1.060434     -2.677668      8.787191
  H      -1.854535     -3.858257      9.823255
  H       0.159066     -5.018868      9.835091
  H       0.813562     -3.998276      8.556649
  H      -0.980018     -6.444082      8.113742
  H       0.755384     -6.352496      7.805752
  H      -0.531262     -6.007975      5.689163
  H       0.458644     -4.628409      6.107143
  N      -4.778524     -2.450877      5.283051
  H      -5.700282     -2.636889      5.699645
  H      -4.796478     -1.481640      4.949079
  H      -2.462045     -1.565678      4.882292
  N      -5.432030     -3.493860      2.927918
  N      -6.268894     -3.162720      2.249352
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.903850754802
  N      -3.082944     -3.409642      2.036970
  C      -2.429239     -4.447377      1.239550
  C      -2.056778     -5.624543      2.089578
  N      -3.154037     -5.997580      3.005370
  C      -4.300778     -6.664237      2.339564
  C      -5.521927     -6.645340      3.248290
  N      -5.846377     -5.288365      3.648543
  Mo     -3.988277     -4.099823      3.862277
  N      -2.731487     -4.745254      5.386865
  C      -2.998205     -6.186396      5.451966
  C      -2.633465     -6.836223      4.126525
  H      -4.062336     -6.381859      5.675446
  H      -2.435184     -6.694046      6.257490
  H      -3.035511     -7.859874      4.049763
  H      -1.541203     -6.896973      4.026573
  H      -6.343668     -7.115243      2.682737
  H      -5.315943     -7.327044      4.108867
  H      -4.516593     -6.132836      1.401644
  H      -4.032252     -7.709960      2.098799
  H      -1.493013     -4.088824      0.775775
  H      -3.070555     -4.777047      0.391992
  H      -1.216835     -5.337251      2.737511
  H      -1.742247     -6.486048      1.469132
  C       1.587904      1.346567      1.764375
  C       0.545554      2.257608      2.409733
  C      -0.092291      1.663470      3.656530
  O      -0.728833      0.391603      3.381330
  C      -2.017164      0.465081      2.927220
  O      -2.620701      1.507979      2.703981
  N      -2.533796     -0.786897      2.801361
  C      -3.730556     -1.063957      2.019043
  C      -3.466477     -2.279689      1.110448
  C      -4.730448     -2.653173      0.294329
  C      -4.850854     -2.221940     -1.143562
  C      -4.332016     -0.789065     -1.272618
  C      -2.840550     -0.712183     -0.825111
  C      -2.390794     -1.904265      0.054565
  C     -11.039560     -1.815029     10.710600
  C     -10.752922     -3.023635      9.820244
  C      -9.474584     -2.833927      9.027996
  O      -9.285650     -4.009544      8.202571
  C      -8.173500     -3.988952      7.412735
  O      -7.357603     -3.066928      7.393624
  N      -8.099759     -5.118477      6.662005
  C      -6.994373     -5.346255      5.750882
  C      -7.219855     -5.059106      4.239188
  C      -8.236426     -6.050665      3.642858
  C      -8.635184     -5.835394      2.159572
  C      -8.772310     -4.346298      1.749458
  C      -9.066274     -3.564678      3.047048
  C      -7.912620     -3.602745      4.077956
  C      -3.374122      3.990915      6.751163
  C      -3.454916      2.605580      6.112485
  C      -2.480812      1.638429      6.756241
  O      -2.609649      0.373321      6.068490
  C      -1.781814     -0.624117      6.503442
  O      -0.998941     -0.514428      7.439135
  N      -1.988289     -1.737921      5.740603
  C      -1.121542     -2.896670      5.820213
  C      -1.721322     -4.234679      6.326969
  C      -2.353907     -4.064635      7.728247
  C      -1.370088     -3.713838      8.854073
  C      -0.098171     -4.598490      8.836630
  C      -0.215687     -5.742337      7.827194
  C      -0.472593     -5.188416      6.424728
  H       2.406164      1.116880      2.464058
  H       2.026974      1.816152      0.873001
  H       1.132474      0.394864      1.453543
  H      -0.250616      2.497967      1.688441
  H       1.002147      3.217694      2.703867
  H      -0.836627      2.351291      4.081709
  H       0.662160      1.423351      4.419584
  H      -1.894238     -1.582237      2.843100
  H      -4.002610     -0.165270      1.453313
  H      -4.570930     -1.304726      2.680300
  H      -4.851700     -3.744738      0.346854
  H      -5.593475     -2.216524      0.787879
  H      -5.936205     -2.382673     -1.352438
  H      -4.283539     -2.883114     -1.822839
  H      -4.463287     -0.409524     -2.296787
  H      -4.931574     -0.130418     -0.622494
  H      -2.663793      0.225225     -0.275458
  H      -2.190524     -0.674884     -1.712648
  H      -2.221372     -2.764853     -0.606074
  H      -1.422233     -1.685805      0.533210
  H     -11.151304     -0.897533     10.113428
  H     -10.225655     -1.647132     11.431930
  H     -11.967478     -1.958326     11.280783
  H     -11.588128     -3.186690      9.120712
  H     -10.665630     -3.935374     10.432310
  H      -8.602541     -2.714359      9.689505
  H      -9.529844     -1.945579      8.379398
  H      -8.832949     -5.810313      6.773554
  H      -6.671851     -6.395438      5.850390
  H      -6.164030     -4.718259      6.095238
  H      -7.898959     -7.085735      3.799287
  H      -9.150345     -5.947194      4.251890
  H      -9.614295     -6.325072      2.033352
  H      -7.940660     -6.360892      1.484852
  H      -7.865308     -3.943016      1.228483
  H      -9.591189     -4.226415      1.022434
  H      -9.974244     -3.996945      3.501248
  H      -9.302136     -2.511158      2.826186
  H      -8.277883     -3.278922      5.060649
  H      -7.162970     -2.856989      3.748840
  H      -4.084229      4.682792      6.278051
  H      -2.366803      4.421712      6.644715
  H      -3.608544      3.952460      7.825905
  H      -4.475402      2.200757      6.207672
  H      -3.235562      2.662900      5.034490
  H      -2.690958      1.492230      7.827486
  H      -1.442233      1.994442      6.662974
  H      -4.138980     -2.423512      6.072610
  H      -0.291981     -2.623708      6.486433
  H      -0.703871     -3.086565      4.817074
  H      -3.137054     -3.292093      7.670736
  H      -2.875578     -5.005829      7.964502
  H      -1.090610     -2.653348      8.774861
  H      -1.895011     -3.822727      9.815620
  H       0.111420     -4.995249      9.841263
  H       0.776204     -3.986463      8.558743
  H      -1.030452     -6.424382      8.124836
  H       0.706513     -6.344861      7.822245
  H      -0.570615     -6.005684      5.699391
  H       0.425679     -4.629358      6.112170
  N      -4.789502     -2.424968      5.278999
  H      -5.714376     -2.612835      5.686637
  H      -4.801690     -1.456634      4.943195
  H      -2.472520     -1.559201      4.857580
  N      -5.474659     -3.437315      2.895194
  N      -6.316492     -3.088298      2.232112
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.918179463212
  N      -3.065632     -3.398399      2.033963
  C      -2.415101     -4.445459      1.246739
  C      -2.061945     -5.623518      2.103560
  N      -3.173397     -5.982187      3.007369
  C      -4.314886     -6.646511      2.335700
  C      -5.532503     -6.630749      3.246336
  N      -5.859894     -5.275619      3.645317
  Mo     -4.004351     -4.069202      3.850329
  N      -2.767391     -4.730632      5.377580
  C      -3.038099     -6.169277      5.452285
  C      -2.667249     -6.824595      4.132583
  H      -4.104309     -6.356754      5.670816
  H      -2.482542     -6.677069      6.262500
  H      -3.074068     -7.846109      4.055005
  H      -1.574782     -6.892030      4.040725
  H      -6.350415     -7.107570      2.681506
  H      -5.322166     -7.312027      4.106377
  H      -4.526757     -6.115939      1.396494
  H      -4.047167     -7.693226      2.096344
  H      -1.471200     -4.097200      0.790620
  H      -3.051490     -4.771232      0.394034
  H      -1.226031     -5.342224      2.759113
  H      -1.748283     -6.490740      1.490818
  C       1.626690      1.354923      1.754496
  C       0.584117      2.268552      2.396006
  C      -0.059045      1.676373      3.640985
  O      -0.696741      0.404785      3.366201
  C      -1.982376      0.480170      2.904107
  O      -2.581709      1.523952      2.674244
  N      -2.502243     -0.770710      2.780374
  C      -3.696012     -1.046657      1.993023
  C      -3.434587     -2.271275      1.097728
  C      -4.695006     -2.646031      0.275883
  C      -4.805241     -2.228873     -1.170770
  C      -4.277798     -0.800937     -1.309936
  C      -2.790366     -0.727464     -0.850885
  C      -2.350888     -1.910311      0.045820
  C     -11.013158     -1.898808     10.781033
  C     -10.727009     -3.096245      9.875543
  C      -9.457204     -2.890130      9.073647
  O      -9.268538     -4.056004      8.234728
  C      -8.163497     -4.020817      7.434853
  O      -7.353423     -3.093931      7.417208
  N      -8.090641     -5.143050      6.672903
  C      -6.992921     -5.356884      5.748865
  C      -7.229737     -5.059705      4.239234
  C      -8.243345     -6.059061      3.647632
  C      -8.648704     -5.843325      2.167986
  C      -8.805121     -4.355236      1.767963
  C      -9.100253     -3.585576      3.071236
  C      -7.941605     -3.617031      4.098328
  C      -3.351214      4.013212      6.731892
  C      -3.437458      2.629869      6.089486
  C      -2.480311      1.653006      6.743621
  O      -2.611995      0.389550      6.052772
  C      -1.795852     -0.614111      6.495101
  O      -1.022467     -0.511109      7.439462
  N      -2.003151     -1.726336      5.729944
  C      -1.143884     -2.889799      5.817263
  C      -1.758564     -4.221513      6.322549
  C      -2.399219     -4.041241      7.718869
  C      -1.419989     -3.693914      8.849661
  C      -0.155046     -4.588650      8.843911
  C      -0.274911     -5.735262      7.837894
  C      -0.517959     -5.184536      6.431788
  H       2.442095      1.123789      2.457040
  H       2.069663      1.823366      0.864441
  H       1.171037      0.403934      1.442187
  H      -0.209487      2.510009      1.672288
  H       1.041903      3.227803      2.690863
  H      -0.804150      2.365380      4.062887
  H       0.692804      1.436483      4.406648
  H      -1.865563     -1.567492      2.831539
  H      -3.957629     -0.150999      1.417655
  H      -4.541683     -1.274616      2.652600
  H      -4.829735     -3.735058      0.341541
  H      -5.558531     -2.193713      0.755875
  H      -5.891655     -2.384515     -1.374467
  H      -4.241104     -2.900722     -1.841658
  H      -4.395122     -0.427372     -2.337937
  H      -4.880230     -0.134593     -0.670287
  H      -2.614700      0.216637     -0.312456
  H      -2.132256     -0.704288     -1.733017
  H      -2.182202     -2.779453     -0.603587
  H      -1.383735     -1.688068      0.525501
  H     -11.136300     -0.975972     10.194438
  H     -10.193618     -1.733126     11.496462
  H     -11.934794     -2.053976     11.358267
  H     -11.567580     -3.257524      9.182045
  H     -10.628194     -4.013690     10.477230
  H      -8.579942     -2.771726      9.728472
  H      -9.523986     -1.995513      8.434823
  H      -8.818652     -5.840191      6.785506
  H      -6.662176     -6.404251      5.838844
  H      -6.163936     -4.724646      6.089834
  H      -7.899084     -7.092519      3.797059
  H      -9.153728     -5.966868      4.263925
  H      -9.623140     -6.343550      2.044889
  H      -7.952806     -6.360053      1.488070
  H      -7.911371     -3.942686      1.235290
  H      -9.636198     -4.243687      1.053276
  H      -9.999844     -4.038545      3.522093
  H      -9.355456     -2.533472      2.866516
  H      -8.311971     -3.320810      5.087280
  H      -7.220093     -2.844949      3.785487
  H      -4.048744      4.712749      6.251400
  H      -2.338554      4.434376      6.638579
  H      -3.599169      3.975079      7.803606
  H      -4.462886      2.234601      6.171329
  H      -3.204107      2.686980      5.014493
  H      -2.704846      1.507378      7.811992
  H      -1.437377      1.999116      6.663331
  H      -4.158717     -2.396199      6.062988
  H      -0.318160     -2.620562      6.489667
  H      -0.718577     -3.085062      4.818376
  H      -3.176158     -3.263115      7.653888
  H      -2.929862     -4.977389      7.955197
  H      -1.131730     -2.635991      8.768443
  H      -1.952060     -3.795253      9.808069
  H       0.044691     -4.983367      9.851341
  H       0.725947     -3.984490      8.569695
  H      -1.097020     -6.409797      8.132480
  H       0.642542     -6.344979      7.841332
  H      -0.617289     -6.003709      5.708939
  H       0.386581     -4.633498      6.123184
  N      -4.802222     -2.396093      5.264119
  H      -5.731367     -2.585599      5.659816
  H      -4.808427     -1.428578      4.926122
  H      -2.476215     -1.543436      4.841698
  N      -5.504953     -3.379881      2.856123
  N      -6.349989     -3.011609      2.206849
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.930143231220
  N      -3.056339     -3.384655      2.036128
  C      -2.409689     -4.439057      1.255539
  C      -2.074351     -5.619910      2.115400
  N      -3.198181     -5.966707      3.007816
  C      -4.335827     -6.626403      2.330054
  C      -5.547447     -6.614641      3.246103
  N      -5.873226     -5.261228      3.649380
  Mo     -4.024231     -4.039384      3.841481
  N      -2.805728     -4.719953      5.366880
  C      -3.080195     -6.156610      5.450668
  C      -2.705358     -6.815354      4.134634
  H      -4.147771     -6.336470      5.665896
  H      -2.530312     -6.664517      6.264095
  H      -3.117004     -7.834505      4.054386
  H      -1.612891     -6.889322      4.049489
  H      -6.364944     -7.094334      2.683271
  H      -5.332192     -7.298491      4.102742
  H      -4.546373     -6.092657      1.392418
  H      -4.070079     -7.673161      2.086953
  H      -1.458931     -4.099858      0.806818
  H      -3.042246     -4.758535      0.397727
  H      -1.241677     -5.345929      2.777980
  H      -1.762377     -6.490877      1.507258
  C       1.670804      1.344093      1.768146
  C       0.630924      2.267316      2.400372
  C      -0.025256      1.683004      3.642265
  O      -0.670234      0.414800      3.367693
  C      -1.951301      0.496917      2.892969
  O      -2.541318      1.543829      2.652629
  N      -2.477772     -0.751523      2.769572
  C      -3.666724     -1.024476      1.973038
  C      -3.408814     -2.258763      1.090711
  C      -4.664697     -2.630858      0.258701
  C      -4.756323     -2.226870     -1.197312
  C      -4.215157     -0.805715     -1.344563
  C      -2.733943     -0.739537     -0.867966
  C      -2.312805     -1.914555      0.046739
  C     -10.999221     -1.998223     10.857262
  C     -10.712504     -3.181983      9.934124
  C      -9.448275     -2.959046      9.127811
  O      -9.259000     -4.112802      8.272777
  C      -8.158284     -4.062310      7.467086
  O      -7.352644     -3.131776      7.456410
  N      -8.085582     -5.174921      6.690943
  C      -6.993214     -5.374298      5.757405
  C      -7.237782     -5.061622      4.249713
  C      -8.247797     -6.065398      3.657608
  C      -8.647614     -5.840940      2.179673
  C      -8.812447     -4.350406      1.796591
  C      -9.118841     -3.595873      3.104269
  C      -7.961493     -3.632312      4.131589
  C      -3.326977      4.041319      6.668393
  C      -3.426800      2.656076      6.031948
  C      -2.483534      1.671793      6.695439
  O      -2.624047      0.404884      6.011701
  C      -1.817433     -0.601982      6.464465
  O      -1.048752     -0.498176      7.412517
  N      -2.026734     -1.717959      5.704767
  C      -1.172493     -2.884414      5.802685
  C      -1.796479     -4.209696      6.313383
  C      -2.441376     -4.018568      7.706425
  C      -1.464470     -3.670470      8.839057
  C      -0.204124     -4.571583      8.842856
  C      -0.326033     -5.722711      7.842398
  C      -0.561064     -5.178453      6.432441
  H       2.479376      1.108195      2.477001
  H       2.123682      1.807285      0.880318
  H       1.210799      0.395797      1.454350
  H      -0.156069      2.513233      1.670996
  H       1.094420      3.223549      2.696011
  H      -0.768342      2.378189      4.057161
  H       0.720072      1.440484      4.413454
  H      -1.846129     -1.551098      2.833184
  H      -3.913937     -0.131741      1.386778
  H      -4.520131     -1.237108      2.628038
  H      -4.817036     -3.716526      0.336768
  H      -5.528199     -2.160761      0.722466
  H      -5.842942     -2.370781     -1.404688
  H      -4.194652     -2.911443     -1.856897
  H      -4.312294     -0.438715     -2.377002
  H      -4.821889     -0.129750     -0.719140
  H      -2.558246      0.210845     -0.340722
  H      -2.064202     -0.732882     -1.741664
  H      -2.145093     -2.792334     -0.591052
  H      -1.348261     -1.691691      0.531247
  H     -11.130234     -1.068249     10.283803
  H     -10.176242     -1.838172     11.570006
  H     -11.916685     -2.165609     11.437727
  H     -11.556276     -3.338149      9.243344
  H     -10.605695     -4.106920     10.522824
  H      -8.567916     -2.845048      9.779306
  H      -9.522942     -2.056311      8.501395
  H      -8.810178     -5.876226      6.799984
  H      -6.656876     -6.420633      5.835664
  H      -6.165382     -4.740504      6.099310
  H      -7.898952     -7.098440      3.798170
  H      -9.157214     -5.984592      4.276805
  H      -9.617522     -6.347774      2.046683
  H      -7.945180     -6.347074      1.498734
  H      -7.922384     -3.930548      1.265382
  H      -9.646946     -4.239598      1.085736
  H     -10.016026     -4.064601      3.543874
  H      -9.385076     -2.543628      2.916114
  H      -8.338285     -3.364302      5.126023
  H      -7.265215     -2.836790      3.837493
  H      -4.014074      4.746829      6.181647
  H      -2.308977      4.449894      6.577489
  H      -3.579953      4.011063      7.739167
  H      -4.457189      2.273822      6.111209
  H      -3.188199      2.705617      4.957809
  H      -2.714720      1.534789      7.763526
  H      -1.436454      2.005798      6.618198
  H      -4.178351     -2.373526      6.059223
  H      -0.348650     -2.614497      6.477040
  H      -0.743308     -3.088302      4.807224
  H      -3.214301     -3.237069      7.635373
  H      -2.977937     -4.950578      7.945684
  H      -1.170537     -2.614559      8.753615
  H      -2.000743     -3.764338      9.795864
  H      -0.010290     -4.962168      9.853037
  H       0.680971     -3.973221      8.569067
  H      -1.152652     -6.391513      8.137490
  H       0.588313     -6.336996      7.852538
  H      -0.661375     -6.001182      5.714085
  H       0.347231     -4.633515      6.124096
  N      -4.815954     -2.371054      5.255998
  H      -5.748705     -2.562516      5.640952
  H      -4.817283     -1.404193      4.917235
  H      -2.491854     -1.537520      4.812075
  N      -5.535153     -3.321028      2.829180
  N      -6.384412     -2.930864      2.197635
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.940363431332
  N      -3.043615     -3.374768      2.030829
  C      -2.397539     -4.437316      1.260368
  C      -2.079074     -5.617999      2.126540
  N      -3.216202     -5.952781      3.005852
  C      -4.348191     -6.609712      2.320660
  C      -5.555344     -6.600268      3.240395
  N      -5.879151     -5.246774      3.645687
  Mo     -4.041410     -4.009561      3.823320
  N      -2.845073     -4.705433      5.352273
  C      -3.122778     -6.139869      5.447379
  C      -2.739545     -6.804606      4.137412
  H      -4.191934     -6.312770      5.656768
  H      -2.579774     -6.644325      6.267064
  H      -3.154948     -7.821817      4.054986
  H      -1.646837     -6.884387      4.062719
  H      -6.372188     -7.082541      2.679750
  H      -5.337041     -7.285291      4.094931
  H      -4.557050     -6.073284      1.384201
  H      -4.083088     -7.656255      2.074683
  H      -1.440190     -4.106640      0.819663
  H      -3.024448     -4.753943      0.397551
  H      -1.251319     -5.348367      2.796875
  H      -1.766468     -6.493216      1.524995
  C       1.700882      1.353216      1.760022
  C       0.657940      2.278815      2.383703
  C      -0.006303      1.697659      3.622784
  O      -0.650376      0.429042      3.348109
  C      -1.927568      0.511580      2.862798
  O      -2.514070      1.558530      2.615043
  N      -2.455850     -0.735991      2.741110
  C      -3.641289     -1.010008      1.940052
  C      -3.383180     -2.253817      1.073496
  C      -4.634322     -2.629678      0.234452
  C      -4.707725     -2.244314     -1.230376
  C      -4.158427     -0.828070     -1.390373
  C      -2.683427     -0.760550     -0.897482
  C      -2.276492     -1.924132      0.036870
  C     -10.960043     -2.060873     10.918409
  C     -10.676427     -3.235628      9.982879
  C      -9.419198     -3.001450      9.168727
  O      -9.232550     -4.147298      8.302909
  C      -8.137601     -4.086444      7.489422
  O      -7.335458     -3.153282      7.479947
  N      -8.067505     -5.193132      6.704397
  C      -6.982555     -5.383867      5.760872
  C      -7.238986     -5.063066      4.254127
  C      -8.251304     -6.073785      3.673560
  C      -8.657417     -5.853317      2.197944
  C      -8.830171     -4.363605      1.819353
  C      -9.132916     -3.610816      3.127461
  C      -7.970885     -3.647747      4.150677
  C      -3.319357      4.056813      6.679120
  C      -3.417448      2.675956      6.032713
  C      -2.490496      1.682939      6.705397
  O      -2.628520      0.420861      6.012274
  C      -1.832733     -0.592869      6.468353
  O      -1.075902     -0.500100      7.427024
  N      -2.042013     -1.703260      5.700610
  C      -1.197641     -2.876350      5.801379
  C      -1.837365     -4.196856      6.304958
  C      -2.491009     -3.999791      7.693040
  C      -1.519861     -3.658322      8.832623
  C      -0.266480     -4.568885      8.846431
  C      -0.389806     -5.719683      7.845851
  C      -0.610316     -5.174868      6.433836
  H       2.504526      1.117969      2.474704
  H       2.160114      1.814314      0.874357
  H       1.242728      0.404542      1.444898
  H      -0.124473      2.524129      1.649260
  H       1.120955      3.234988      2.680196
  H      -0.751826      2.393937      4.031731
  H       0.734568      1.457047      4.398831
  H      -1.825983     -1.535841      2.814759
  H      -3.878293     -0.122279      1.341990
  H      -4.500417     -1.209230      2.591930
  H      -4.799990     -3.711996      0.328147
  H      -5.499093     -2.144079      0.681859
  H      -5.792851     -2.380068     -1.443734
  H      -4.146044     -2.941754     -1.875930
  H      -4.237563     -0.472329     -2.428272
  H      -4.772298     -0.143033     -0.781888
  H      -2.510793      0.198072     -0.384270
  H      -2.002751     -0.770016     -1.762749
  H      -2.106655     -2.810555     -0.587972
  H      -1.315418     -1.696683      0.526046
  H     -11.098773     -1.126472     10.354035
  H     -10.131927     -1.904123     11.625906
  H     -11.872286     -2.236450     11.504660
  H     -11.524996     -3.388930      9.297353
  H     -10.561723     -4.165199     10.562734
  H      -8.534339     -2.889770      9.814553
  H      -9.501788     -2.093664      8.550652
  H      -8.789302     -5.897209      6.814414
  H      -6.641910     -6.429127      5.831800
  H      -6.154515     -4.747699      6.098909
  H      -7.898995     -7.105685      3.812804
  H      -9.155700     -5.996686      4.300353
  H      -9.624651     -6.365976      2.066497
  H      -7.954348     -6.355522      1.515012
  H      -7.947010     -3.944509      1.279237
  H      -9.672839     -4.256705      1.117401
  H     -10.026469     -4.086624      3.567124
  H      -9.407099     -2.559620      2.946282
  H      -8.351539     -3.398361      5.148537
  H      -7.294437     -2.833537      3.870230
  H      -3.994379      4.769419      6.185884
  H      -2.297540      4.459458      6.606612
  H      -3.589318      4.021731      7.745600
  H      -4.451246      2.299077      6.093393
  H      -3.161392      2.730471      4.962856
  H      -2.739205      1.541438      7.768934
  H      -1.440296      2.010593      6.646166
  H      -4.203510     -2.344661      6.041784
  H      -0.378394     -2.614349      6.484379
  H      -0.760253     -3.081370      4.809729
  H      -3.257765     -3.212849      7.617084
  H      -3.036480     -4.927455      7.928943
  H      -1.217460     -2.604676      8.748871
  H      -2.064027     -3.747778      9.785359
  H      -0.083215     -4.960364      9.858231
  H       0.625148     -3.977337      8.579077
  H      -1.223647     -6.381966      8.135341
  H       0.519740     -6.340885      7.863137
  H      -0.711121     -5.997629      5.715701
  H       0.304188     -4.636903      6.131749
  N      -4.832795     -2.342676      5.232493
  H      -5.769918     -2.535845      5.604542
  H      -4.830063     -1.376480      4.891431
  H      -2.494266     -1.513768      4.802933
  N      -5.554705     -3.265569      2.791800
  N      -6.406359     -2.854508      2.175469
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.949204555673
  N      -3.039623     -3.358037      2.037758
  C      -2.393742     -4.424162      1.270951
  C      -2.090901     -5.609582      2.136253
  N      -3.239628     -5.938945      3.001572
  C      -4.367313     -6.589052      2.306325
  C      -5.569083     -6.586459      3.231446
  N      -5.887999     -5.234673      3.648011
  Mo     -4.064172     -3.984415      3.812795
  N      -2.887726     -4.701565      5.340398
  C      -3.167851     -6.134912      5.441456
  C      -2.777606     -6.799210      4.133294
  H      -4.237948     -6.303049      5.645667
  H      -2.629935     -6.637980      6.264627
  H      -3.196047     -7.814342      4.043640
  H      -1.684787     -6.883655      4.067585
  H      -6.388289     -7.065348      2.671949
  H      -5.347819     -7.278222      4.079135
  H      -4.576505     -6.042939      1.375568
  H      -4.103156     -7.633420      2.049437
  H      -1.430195     -4.098993      0.840044
  H      -3.015117     -4.732967      0.401537
  H      -1.268006     -5.347306      2.815358
  H      -1.777371     -6.484991      1.535555
  C       1.744849      1.327433      1.795914
  C       0.706944      2.268101      2.405394
  C       0.024973      1.700658      3.641241
  O      -0.630736      0.437582      3.367884
  C      -1.902271      0.529846      2.868297
  O      -2.476171      1.581151      2.608528
  N      -2.438671     -0.714316      2.744149
  C      -3.618534     -0.983812      1.932227
  C      -3.363864     -2.235527      1.075116
  C      -4.610212     -2.605624      0.224252
  C      -4.658098     -2.231592     -1.247433
  C      -4.094429     -0.821885     -1.411903
  C      -2.627378     -0.760662     -0.898073
  C      -2.242762     -1.919213      0.050452
  C     -10.925248     -2.150853     10.993616
  C     -10.646667     -3.313382     10.041433
  C      -9.394940     -3.067656      9.222130
  O      -9.212443     -4.202367      8.341167
  C      -8.122027     -4.129887      7.521957
  O      -7.321585     -3.195580      7.518738
  N      -8.055334     -5.227287      6.723442
  C      -6.976447     -5.406542      5.771327
  C      -7.242433     -5.069803      4.267056
  C      -8.255684     -6.082698      3.689206
  C      -8.658852     -5.855480      2.215077
  C      -8.831457     -4.363045      1.849888
  C      -9.139042     -3.618251      3.159831
  C      -7.978246     -3.666085      4.183447
  C      -3.304050      4.085393      6.574049
  C      -3.419175      2.698198      5.944103
  C      -2.504568      1.702222      6.629900
  O      -2.654191      0.431903      5.953586
  C      -1.867056     -0.581876      6.424978
  O      -1.112515     -0.481656      7.384561
  N      -2.077548     -1.699984      5.668261
  C      -1.236583     -2.874645      5.783019
  C      -1.880904     -4.189809      6.294764
  C      -2.538423     -3.983953      7.679901
  C      -1.570475     -3.638882      8.821332
  C      -0.318714     -4.551329      8.844286
  C      -0.440491     -5.706819      7.849177
  C      -0.655701     -5.169390      6.433482
  H       2.538841      1.086400      2.519440
  H       2.217964      1.779046      0.912660
  H       1.279498      0.382376      1.480721
  H      -0.066023      2.519139      1.662982
  H       1.178824      3.220020      2.701571
  H      -0.716077      2.407084      4.040200
  H       0.756759      1.456302      4.424724
  H      -1.814969     -1.517482      2.830185
  H      -3.839660     -0.098746      1.323984
  H      -4.486126     -1.167187      2.577298
  H      -4.794075     -3.684019      0.327813
  H      -5.474640     -2.103622      0.655467
  H      -5.740851     -2.352096     -1.474740
  H      -4.097114     -2.941122     -1.879962
  H      -4.151135     -0.473404     -2.453745
  H      -4.714688     -0.127995     -0.820034
  H      -2.454924      0.202720     -0.393814
  H      -1.933611     -0.784875     -1.752659
  H      -2.072528     -2.811257     -0.565960
  H      -1.285818     -1.694127      0.548578
  H     -11.068625     -1.209508     10.442084
  H     -10.092454     -2.002291     11.697371
  H     -11.833341     -2.334766     11.583738
  H     -11.499547     -3.459031      9.359598
  H     -10.527134     -4.250064     10.608745
  H      -8.506199     -2.962899      9.863821
  H      -9.482484     -2.152235      8.616099
  H      -8.775816     -5.933300      6.829946
  H      -6.633285     -6.451515      5.830156
  H      -6.148170     -4.770769      6.110079
  H      -7.901109     -7.114649      3.822882
  H      -9.157852     -6.010985      4.319544
  H      -9.623426     -6.370633      2.073723
  H      -7.950779     -6.350035      1.531990
  H      -7.947568     -3.943748      1.313279
  H      -9.674869     -4.251972      1.149475
  H     -10.033942     -4.098529      3.592124
  H      -9.414475     -2.566151      2.987506
  H      -8.365235     -3.437369      5.184106
  H      -7.317699     -2.836025      3.920929
  H      -3.969775      4.800565      6.071982
  H      -2.277148      4.474031      6.497311
  H      -3.574885      4.066328      7.640681
  H      -4.457668      2.335902      6.008752
  H      -3.162185      2.737233      4.873861
  H      -2.756195      1.577478      7.694863
  H      -1.450582      2.017014      6.568113
  H      -4.232082     -2.331099      6.039678
  H      -0.419134     -2.609154      6.466778
  H      -0.796322     -3.089277      4.794749
  H      -3.303556     -3.196008      7.598833
  H      -3.086810     -4.909095      7.918676
  H      -1.265939     -2.586306      8.733702
  H      -2.118381     -3.722927      9.772409
  H      -0.139735     -4.938184      9.858631
  H       0.574874     -3.962479      8.577410
  H      -1.276297     -6.366274      8.139544
  H       0.467987     -6.329396      7.872687
  H      -0.754759     -5.996190      5.720129
  H       0.260570     -4.634491      6.131325
  N      -4.853961     -2.326857      5.224856
  H      -5.794720     -2.523411      5.584595
  H      -4.848639     -1.360641      4.885270
  H      -2.522659     -1.517871      4.765880
  N      -5.577476     -3.210528      2.771802
  N      -6.432037     -2.775408      2.174742
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.960774406367
  N      -3.022536     -3.340444      2.029392
  C      -2.377000     -4.420685      1.281281
  C      -2.101293     -5.603480      2.159538
  N      -3.269275     -5.915022      3.005537
  C      -4.390235     -6.560291      2.299857
  C      -5.587016     -6.554958      3.228691
  N      -5.895284     -5.203348      3.653866
  Mo     -4.089745     -3.931000      3.783129
  N      -2.952143     -4.670773      5.321557
  C      -3.241979     -6.099382      5.447281
  C      -2.833407     -6.776101      4.149793
  H      -4.315057     -6.258037      5.636943
  H      -2.718919     -6.591579      6.285701
  H      -3.256894     -7.788597      4.058266
  H      -1.740313     -6.869278      4.103042
  H      -6.409308     -7.029662      2.672193
  H      -5.366305     -7.250790      4.071905
  H      -4.594263     -6.009994      1.370365
  H      -4.130425     -7.605281      2.039673
  H      -1.403339     -4.109568      0.863175
  H      -2.988658     -4.727463      0.404622
  H      -1.286895     -5.345318      2.850085
  H      -1.786316     -6.486205      1.570487
  C       1.802738      1.307045      1.779308
  C       0.768655      2.261928      2.374975
  C       0.072202      1.708232      3.609398
  O      -0.591976      0.448334      3.340063
  C      -1.857934      0.547841      2.826463
  O      -2.420570      1.602338      2.552941
  N      -2.402716     -0.692904      2.705252
  C      -3.578466     -0.960683      1.886687
  C      -3.327895     -2.225932      1.050570
  C      -4.569603     -2.599638      0.194448
  C      -4.593049     -2.252566     -1.285846
  C      -4.016648     -0.850263     -1.468395
  C      -2.557156     -0.787173     -0.936060
  C      -2.193434     -1.930932      0.035463
  C     -10.900314     -2.314614     11.114015
  C     -10.623945     -3.454315     10.131734
  C      -9.381759     -3.182111      9.305212
  O      -9.199235     -4.296289      8.396602
  C      -8.115197     -4.197344      7.569546
  O      -7.322783     -3.256426      7.580158
  N      -8.045135     -5.279006      6.747600
  C      -6.970969     -5.432102      5.784935
  C      -7.245151     -5.069981      4.283928
  C      -8.251655     -6.089569      3.696905
  C      -8.645553     -5.844668      2.222571
  C      -8.822334     -4.345575      1.885552
  C      -9.147177     -3.622837      3.206430
  C      -7.993064     -3.686740      4.234464
  C      -3.266151      4.129373      6.533098
  C      -3.386647      2.742709      5.900444
  C      -2.496910      1.736292      6.602098
  O      -2.650922      0.467135      5.923410
  C      -1.883075     -0.556224      6.405892
  O      -1.142088     -0.465493      7.376211
  N      -2.098670     -1.672285      5.647135
  C      -1.276008     -2.858655      5.774232
  C      -1.946901     -4.161542      6.283718
  C      -2.616342     -3.938971      7.660804
  C      -1.655874     -3.602843      8.811386
  C      -0.417465     -4.533116      8.852379
  C      -0.544673     -5.691498      7.861274
  C      -0.737016     -5.157990      6.440725
  H       2.589087      1.062633      2.510557
  H       2.287487      1.748918      0.897083
  H       1.331118      0.363855      1.465984
  H       0.003167      2.515791      1.625568
  H       1.247828      3.211372      2.668766
  H      -0.666309      2.423653      3.998576
  H       0.796745      1.463056      4.399604
  H      -1.785068     -1.498986      2.806729
  H      -3.783527     -0.082826      1.262352
  H      -4.453822     -1.122466      2.526902
  H      -4.771682     -3.672057      0.318524
  H      -5.432699     -2.078148      0.604168
  H      -5.673656     -2.361876     -1.524506
  H      -4.032770     -2.979743     -1.898017
  H      -4.051939     -0.518878     -2.516520
  H      -4.643704     -0.143472     -0.899341
  H      -2.384986      0.185475     -0.450190
  H      -1.851414     -0.832945     -1.779374
  H      -2.023141     -2.832998     -0.564731
  H      -1.240424     -1.702639      0.539249
  H     -11.055028     -1.361063     10.585604
  H     -10.061299     -2.177286     11.812303
  H     -11.801139     -2.517309     11.709739
  H     -11.482375     -3.589905      9.455230
  H     -10.492665     -4.403546     10.676564
  H      -8.488111     -3.085928      9.940980
  H      -9.481051     -2.252997      8.720910
  H      -8.759467     -5.993065      6.845194
  H      -6.618415     -6.475583      5.823492
  H      -6.147551     -4.792615      6.129672
  H      -7.890162     -7.122212      3.816171
  H      -9.154333     -6.033961      4.330704
  H      -9.603637     -6.366749      2.061751
  H      -7.926152     -6.322071      1.536362
  H      -7.936974     -3.915597      1.360805
  H      -9.660799     -4.228166      1.185045
  H     -10.043780     -4.119161      3.621398
  H      -9.428105     -2.568514      3.056802
  H      -8.392684     -3.493174      5.240401
  H      -7.358734     -2.833277      4.006046
  H      -3.913601      4.853460      6.020243
  H      -2.233296      4.504840      6.474376
  H      -3.556309      4.113521      7.594766
  H      -4.430211      2.392097      5.946754
  H      -3.109601      2.778488      4.835064
  H      -2.769680      1.615274      7.662392
  H      -1.438159      2.037536      6.558839
  H      -4.265475     -2.273651      6.008329
  H      -0.464181     -2.603373      6.468424
  H      -0.825450     -3.082777      4.792327
  H      -3.369534     -3.140650      7.569900
  H      -3.180835     -4.854959      7.898108
  H      -1.335362     -2.554982      8.722771
  H      -2.215757     -3.675151      9.756672
  H      -0.255371     -4.918079      9.870436
  H       0.487533     -3.958143      8.593007
  H      -1.392877     -6.337877      8.145870
  H       0.354673     -6.326903      7.897390
  H      -0.839187     -5.987421      5.730933
  H       0.189924     -4.637407      6.145647
  N      -4.875609     -2.271680      5.185201
  H      -5.821866     -2.469313      5.527588
  H      -4.864355     -1.306927      4.840724
  H      -2.526782     -1.483941      4.737842
  N      -5.604169     -3.103259      2.716639
  N      -6.476687     -2.605933      2.188383
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.968952473258
  N      -3.011772     -3.332514      2.014670
  C      -2.360248     -4.421362      1.284071
  C      -2.101096     -5.599225      2.175028
  N      -3.283525     -5.902869      3.002861
  C      -4.394701     -6.546434      2.284281
  C      -5.592547     -6.544423      3.210674
  N      -5.899523     -5.193220      3.648863
  Mo     -4.110824     -3.901183      3.747358
  N      -3.007105     -4.648122      5.304395
  C      -3.302271     -6.073243      5.447667
  C      -2.870396     -6.759780      4.160105
  H      -4.377385     -6.230432      5.618657
  H      -2.793781     -6.551434      6.301873
  H      -3.293898     -7.771797      4.064652
  H      -1.777214     -6.855486      4.133507
  H      -6.413518     -7.014528      2.650850
  H      -5.374888     -7.246583      4.048726
  H      -4.594221     -5.989043      1.358077
  H      -4.133293     -7.589608      2.017965
  H      -1.379933     -4.116751      0.877559
  H      -2.961071     -4.730771      0.401050
  H      -1.296817     -5.339290      2.876627
  H      -1.779189     -6.485781      1.595791
  C       1.839883      1.315074      1.775737
  C       0.801017      2.271557      2.357982
  C       0.092481      1.722243      3.587273
  O      -0.568928      0.462258      3.315425
  C      -1.828258      0.562049      2.785719
  O      -2.385767      1.616210      2.503468
  N      -2.375685     -0.676944      2.665918
  C      -3.547665     -0.944791      1.842206
  C      -3.304669     -2.223967      1.023064
  C      -4.546767     -2.592585      0.162156
  C      -4.544054     -2.267939     -1.326953
  C      -3.949303     -0.874726     -1.525572
  C      -2.496447     -0.816974     -0.975606
  C      -2.156513     -1.951147      0.016222
  C     -10.797001     -2.373852     11.185026
  C     -10.546305     -3.506664     10.191806
  C      -9.315309     -3.238006      9.351429
  O      -9.153517     -4.344095      8.432437
  C      -8.079715     -4.241378      7.594713
  O      -7.285159     -3.304533      7.604484
  N      -8.022400     -5.314395      6.762659
  C      -6.959488     -5.459317      5.788922
  C      -7.249486     -5.084391      4.292084
  C      -8.263678     -6.100802      3.713863
  C      -8.663123     -5.853586      2.243039
  C      -8.831817     -4.357663      1.908300
  C      -9.152463     -3.638635      3.225168
  C      -8.003564     -3.714275      4.258947
  C      -3.272744      4.139251      6.558995
  C      -3.382852      2.762445      5.907544
  C      -2.515806      1.745916      6.622851
  O      -2.661919      0.487581      5.926667
  C      -1.909856     -0.544012      6.414403
  O      -1.187326     -0.468950      7.400837
  N      -2.124002     -1.651228      5.643954
  C      -1.316202     -2.845503      5.778217
  C      -2.008118     -4.140231      6.277557
  C      -2.691518     -3.909981      7.646003
  C      -1.742311     -3.582230      8.808495
  C      -0.512861     -4.523022      8.866135
  C      -0.637658     -5.680630      7.874578
  C      -0.808410     -5.146764      6.451625
  H       2.618179      1.072569      2.515713
  H       2.333746      1.754136      0.897487
  H       1.371465      0.371846      1.460342
  H       0.043407      2.523495      1.600378
  H       1.277859      3.220836      2.653711
  H      -0.649747      2.438263      3.966916
  H       0.809067      1.479847      4.385389
  H      -1.762246     -1.484133      2.780471
  H      -3.738322     -0.073293      1.203418
  H      -4.429028     -1.085631      2.478470
  H      -4.770407     -3.660109      0.305380
  H      -5.407299     -2.048368      0.554239
  H      -5.620650     -2.360350     -1.581525
  H      -3.987141     -3.013179     -1.921052
  H      -3.964883     -0.559807     -2.580008
  H      -4.579224     -0.152764     -0.977778
  H      -2.320343      0.162594     -0.504590
  H      -1.779476     -0.884221     -1.809414
  H      -1.987760     -2.863083     -0.570779
  H      -1.206968     -1.725279      0.527525
  H     -10.950773     -1.417610     10.665750
  H      -9.946016     -2.249083     11.872159
  H     -11.689525     -2.572368     11.791579
  H     -11.415792     -3.630223      9.526216
  H     -10.415207     -4.458655     10.727679
  H      -8.412054     -3.153157      9.976204
  H      -9.415712     -2.305800      8.776040
  H      -8.736500     -6.027078      6.861438
  H      -6.606071     -6.501169      5.816518
  H      -6.134598     -4.820427      6.129705
  H      -7.907201     -7.131723      3.833023
  H      -9.159137     -6.040521      4.351503
  H      -9.621439     -6.370843      2.078734
  H      -7.946481     -6.329657      1.559095
  H      -7.946019     -3.936115      1.384568
  H      -9.672913     -4.234447      1.207981
  H     -10.050133     -4.129208      3.631380
  H      -9.427403     -2.586932      3.076921
  H      -8.413073     -3.537178      5.260452
  H      -7.378312     -2.852119      4.057035
  H      -3.903681      4.871833      6.036897
  H      -2.236503      4.510119      6.532415
  H      -3.590520      4.111593      7.612514
  H      -4.428906      2.414543      5.921646
  H      -3.077500      2.809375      4.850165
  H      -2.816339      1.614216      7.674394
  H      -1.454161      2.041275      6.610833
  H      -4.304551     -2.238520      5.969724
  H      -0.512653     -2.601116      6.485947
  H      -0.852897     -3.071385      4.803086
  H      -3.436185     -3.105051      7.547047
  H      -3.267315     -4.820119      7.877102
  H      -1.411419     -2.537558      8.723669
  H      -2.314776     -3.649264      9.746299
  H      -0.367002     -4.908720      9.886290
  H       0.400219     -3.956254      8.618136
  H      -1.494363     -6.319774      8.149234
  H       0.255731     -6.323443      7.922077
  H      -0.907578     -5.976049      5.742076
  H       0.126188     -4.634191      6.167825
  N      -4.903904     -2.242081      5.138834
  H      -5.854290     -2.443705      5.466024
  H      -4.893329     -1.278498      4.790255
  H      -2.533333     -1.452060      4.727610
  N      -5.619918     -3.029938      2.665704
  N      -6.492245     -2.489762      2.182125
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.975141645151
  N      -3.013161     -3.297766      2.025442
  C      -2.358411     -4.390401      1.303016
  C      -2.115140     -5.571190      2.196132
  N      -3.310154     -5.872900      3.003836
  C      -4.413635     -6.505894      2.267074
  C      -5.612539     -6.512396      3.190330
  N      -5.912280     -5.166249      3.656222
  Mo     -4.140823     -3.861331      3.729728
  N      -3.070094     -4.622772      5.301837
  C      -3.372466     -6.045237      5.451171
  C      -2.920181     -6.733462      4.167671
  H      -4.449122     -6.202102      5.602387
  H      -2.877698     -6.514914      6.317146
  H      -3.344844     -7.744149      4.060431
  H      -1.827332     -6.832488      4.159701
  H      -6.436574     -6.967806      2.624032
  H      -5.401095     -7.229516      4.016642
  H      -4.608500     -5.930970      1.350722
  H      -4.152737     -7.544670      1.983678
  H      -1.371293     -4.090152      0.910148
  H      -2.950572     -4.694621      0.411943
  H      -1.319709     -5.315365      2.909837
  H      -1.788019     -6.456736      1.618966
  C       1.935521      1.210168      1.796547
  C       0.921121      2.208233      2.358560
  C       0.186855      1.696388      3.590703
  O      -0.510755      0.451420      3.331875
  C      -1.765107      0.579334      2.792373
  O      -2.294562      1.646708      2.494954
  N      -2.338460     -0.650041      2.673589
  C      -3.512493     -0.898759      1.845199
  C      -3.288772     -2.185932      1.032975
  C      -4.532322     -2.536560      0.163627
  C      -4.496175     -2.220190     -1.329164
  C      -3.879669     -0.837285     -1.526985
  C      -2.435218     -0.793349     -0.956590
  C      -2.125346     -1.928895      0.039916
  C     -10.791324     -2.631001     11.346883
  C     -10.537488     -3.726809     10.306649
  C      -9.317771     -3.411952      9.455990
  O      -9.150841     -4.486350      8.494891
  C      -8.083386     -4.344345      7.647955
  O      -7.298535     -3.398036      7.680057
  N      -8.019590     -5.394362      6.782624
  C      -6.958393     -5.504801      5.798164
  C      -7.259389     -5.093765      4.311561
  C      -8.266931     -6.109219      3.714777
  C      -8.659827     -5.832710      2.246990
  C      -8.831546     -4.324994      1.945796
  C      -9.163360     -3.629818      3.274897
  C      -8.021609     -3.731832      4.313577
  C      -3.212063      4.223327      6.297286
  C      -3.342583      2.819294      5.699807
  C      -2.500882      1.809956      6.458958
  O      -2.665911      0.524702      5.810508
  C      -1.937385     -0.507005      6.339410
  O      -1.221619     -0.412037      7.327738
  N      -2.157111     -1.633603      5.596853
  C      -1.364580     -2.834730      5.767116
  C      -2.076010     -4.112999      6.281378
  C      -2.771916     -3.857934      7.639537
  C      -1.833598     -3.525631      8.809742
  C      -0.614091     -4.477159      8.894223
  C      -0.737547     -5.646054      7.915492
  C      -0.886983     -5.128873      6.483471
  H       2.702030      0.952439      2.545025
  H       2.450063      1.622706      0.916081
  H       1.439405      0.276243      1.490524
  H       0.175555      2.474213      1.592815
  H       1.426627      3.147350      2.644687
  H      -0.536746      2.440413      3.956314
  H       0.892174      1.442796      4.396124
  H      -1.741411     -1.469042      2.798556
  H      -3.679345     -0.028036      1.197073
  H      -4.401397     -1.013262      2.476407
  H      -4.780323     -3.597308      0.315190
  H      -5.387488     -1.973597      0.542030
  H      -5.564407     -2.287545     -1.610290
  H      -3.942451     -2.977396     -1.909055
  H      -3.873120     -0.529697     -2.583291
  H      -4.511227     -0.105813     -0.995832
  H      -2.252120      0.185259     -0.488887
  H      -1.707358     -0.874171     -1.779004
  H      -1.960861     -2.842242     -0.543949
  H      -1.179581     -1.715339      0.563166
  H     -10.965695     -1.653115     10.864523
  H      -9.931778     -2.521797     12.025326
  H     -11.675115     -2.864283     11.962116
  H     -11.414911     -3.836800      9.649584
  H     -10.386271     -4.700367     10.807525
  H      -8.407701     -3.338356     10.071993
  H      -9.437292     -2.456857      8.913892
  H      -8.727309     -6.117531      6.866216
  H      -6.595639     -6.546168      5.796673
  H      -6.138008     -4.865510      6.149434
  H      -7.902306     -7.143540      3.813650
  H      -9.166444     -6.066576      4.354747
  H      -9.614275     -6.354940      2.061683
  H      -7.929941     -6.287432      1.555900
  H      -7.940810     -3.893284      1.436951
  H      -9.668464     -4.185603      1.242842
  H     -10.067665     -4.130012      3.668934
  H      -9.437080     -2.569530      3.144557
  H      -8.449566     -3.586225      5.318277
  H      -7.393520     -2.859107      4.148784
  H      -3.824955      4.950145      5.744054
  H      -2.168218      4.572007      6.260794
  H      -3.538665      4.244011      7.350634
  H      -4.395296      2.491804      5.722097
  H      -3.027582      2.818225      4.642045
  H      -2.813403      1.726044      7.514208
  H      -1.433164      2.083020      6.441549
  H      -4.346401     -2.211330      5.964417
  H      -0.566439     -2.585840      6.478953
  H      -0.892791     -3.085435      4.801111
  H      -3.506857     -3.046224      7.523772
  H      -3.360511     -4.758887      7.875297
  H      -1.491545     -2.485099      8.716394
  H      -2.418612     -3.575756      9.741233
  H      -0.484514     -4.851571      9.921018
  H       0.307332     -3.921924      8.650576
  H      -1.603043     -6.274346      8.188519
  H       0.149284     -6.296575      7.981291
  H      -0.984174     -5.967171      5.784334
  H       0.055455     -4.628374      6.203871
  N      -4.936828     -2.213284      5.127189
  H      -5.890166     -2.420536      5.440288
  H      -4.928028     -1.248186      4.782574
  H      -2.550496     -1.452875      4.670780
  N      -5.638858     -2.935168      2.651109
  N      -6.505585     -2.345011      2.215882
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.980426331438
  N      -2.999847     -3.324752      1.995143
  C      -2.348071     -4.432468      1.288499
  C      -2.119130     -5.607094      2.195076
  N      -3.322112     -5.891348      2.996897
  C      -4.430729     -6.513299      2.258990
  C      -5.628919     -6.510116      3.182355
  N      -5.910251     -5.163551      3.661552
  Mo     -4.141160     -3.863289      3.691202
  N      -3.091258     -4.618908      5.282600
  C      -3.404334     -6.037748      5.445598
  C      -2.946994     -6.743059      4.170977
  H      -4.481698     -6.190383      5.585746
  H      -2.918460     -6.494182      6.322873
  H      -3.378217     -7.751397      4.066609
  H      -1.854871     -6.850373      4.172011
  H      -6.461960     -6.949677      2.616139
  H      -5.426628     -7.234349      4.004112
  H      -4.623006     -5.928708      1.348154
  H      -4.179072     -7.552054      1.967991
  H      -1.356329     -4.144997      0.896668
  H      -2.939174     -4.741018      0.399117
  H      -1.326314     -5.351216      2.910827
  H      -1.794768     -6.500718      1.626693
  C       1.902835      1.291976      1.791599
  C       0.856081      2.262009      2.332173
  C       0.117708      1.738905      3.555121
  O      -0.542171      0.478426      3.290763
  C      -1.787477      0.575683      2.730175
  O      -2.333919      1.627386      2.422853
  N      -2.336386     -0.661025      2.613448
  C      -3.499886     -0.929034      1.780053
  C      -3.268178     -2.225714      0.984907
  C      -4.502973     -2.585857      0.104680
  C      -4.436890     -2.294935     -1.397306
  C      -3.822059     -0.914293     -1.608203
  C      -2.389725     -0.856411     -1.014027
  C      -2.093599     -1.979090      0.002052
  C     -10.709295     -2.560706     11.320839
  C     -10.482196     -3.664447     10.289964
  C      -9.253409     -3.384442      9.454356
  O      -9.109444     -4.462222      8.499043
  C      -8.039095     -4.342245      7.661534
  O      -7.239692     -3.410718      7.695233
  N      -7.995807     -5.390078      6.796019
  C      -6.941149     -5.514565      5.812848
  C      -7.249534     -5.095973      4.332900
  C      -8.270887     -6.094455      3.737228
  C      -8.661925     -5.805091      2.272509
  C      -8.807203     -4.295618      1.979608
  C      -9.128155     -3.597820      3.303408
  C      -7.995865     -3.731635      4.345968
  C      -3.267201      4.177943      6.500525
  C      -3.382003      2.800321      5.852326
  C      -2.539201      1.779246      6.582808
  O      -2.694244      0.520650      5.889480
  C      -1.960886     -0.516426      6.386309
  O      -1.249912     -0.446017      7.380393
  N      -2.180321     -1.623393      5.616854
  C      -1.388747     -2.824642      5.765240
  C      -2.099676     -4.106749      6.265263
  C      -2.798081     -3.858124      7.621731
  C      -1.864523     -3.529295      8.796563
  C      -0.644894     -4.478243      8.882463
  C      -0.763745     -5.642861      7.898819
  C      -0.909550     -5.120802      6.469105
  H       2.661220      1.060060      2.553813
  H       2.419173      1.712830      0.917969
  H       1.439048      0.346422      1.482394
  H       0.118118      2.503410      1.553306
  H       1.330721      3.212762      2.621845
  H      -0.629715      2.463203      3.905769
  H       0.815052      1.508925      4.372758
  H      -1.730408     -1.468313      2.751788
  H      -3.663800     -0.071084      1.116874
  H      -4.391284     -1.033234      2.405854
  H      -4.755932     -3.642067      0.274942
  H      -5.361232     -2.012294      0.462575
  H      -5.494618     -2.360202     -1.710455
  H      -3.872942     -3.062014     -1.953984
  H      -3.797784     -0.627886     -2.670955
  H      -4.466787     -0.175490     -1.102547
  H      -2.215675      0.130582     -0.557878
  H      -1.649704     -0.949570     -1.824602
  H      -1.917595     -2.898792     -0.570416
  H      -1.156905     -1.758537      0.538892
  H     -10.851045     -1.586112     10.836090
  H      -9.854189     -2.470387     12.005133
  H     -11.599833     -2.766046     11.925139
  H     -11.355255     -3.755055      9.626692
  H     -10.362401     -4.634186     10.792837
  H      -8.348547     -3.329676     10.077066
  H      -9.343799     -2.433459      8.911655
  H      -8.714890     -6.099590      6.876924
  H      -6.594137     -6.557619      5.807261
  H      -6.112828     -4.886310      6.162956
  H      -7.919520     -7.132627      3.833648
  H      -9.167480     -6.039061      4.377099
  H      -9.621451     -6.311409      2.077644
  H      -7.935637     -6.262435      1.582416
  H      -7.908150     -3.881670      1.482807
  H      -9.635808     -4.137346      1.271640
  H     -10.043111     -4.073540      3.693441
  H      -9.374763     -2.534909      3.168103
  H      -8.428965     -3.592166      5.346045
  H      -7.349771     -2.876159      4.201040
  H      -3.881563      4.912602      5.968540
  H      -2.229038      4.538669      6.488696
  H      -3.598801      4.158027      7.547021
  H      -4.429002      2.460588      5.851055
  H      -3.060911      2.839046      4.802319
  H      -2.855618      1.657075      7.627948
  H      -1.475851      2.061432      6.585932
  H      -4.330960     -2.199447      5.918862
  H      -0.591729     -2.584613      6.481240
  H      -0.916912     -3.061417      4.798067
  H      -3.532791     -3.046961      7.508846
  H      -3.387140     -4.759863      7.851124
  H      -1.523585     -2.488310      8.709076
  H      -2.452987     -3.583901      9.724650
  H      -0.518648     -4.856010      9.907755
  H       0.276460     -3.920931      8.645072
  H      -1.628627     -6.273824      8.166128
  H       0.123531     -6.291595      7.964870
  H      -1.001456     -5.956608      5.767078
  H       0.032644     -4.617364      6.195887
  N      -4.920963     -2.205180      5.082106
  H      -5.874714     -2.406850      5.393646
  H      -4.911736     -1.242395      4.730807
  H      -2.572277     -1.423727      4.695176
  N      -5.625218     -2.889204      2.629581
  N      -6.482757     -2.261087      2.230763
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.985182045611
  N      -3.011955     -3.309586      1.991741
  C      -2.348091     -4.412026      1.287420
  C      -2.118120     -5.585347      2.194463
  N      -3.325122     -5.880079      2.984752
  C      -4.426388     -6.498717      2.232648
  C      -5.633745     -6.515901      3.145635
  N      -5.924157     -5.176463      3.651323
  Mo     -4.168263     -3.864812      3.669034
  N      -3.129760     -4.606784      5.278411
  C      -3.430431     -6.028728      5.433492
  C      -2.956014     -6.729147      4.161833
  H      -4.505697     -6.195090      5.559571
  H      -2.946665     -6.477498      6.316149
  H      -3.378297     -7.739940      4.049074
  H      -1.863252     -6.828095      4.174115
  H      -6.461525     -6.946502      2.565070
  H      -5.438031     -7.255876      3.955597
  H      -4.619479     -5.896387      1.333503
  H      -4.164785     -7.529928      1.923026
  H      -1.354876     -4.118788      0.905381
  H      -2.930417     -4.720739      0.392136
  H      -1.333925     -5.325215      2.918215
  H      -1.781602     -6.473474      1.625280
  C       1.979751      1.242096      1.807351
  C       0.940105      2.231891      2.327761
  C       0.182779      1.730734      3.548931
  O      -0.491344      0.475110      3.292920
  C      -1.730766      0.584066      2.719881
  O      -2.260107      1.641880      2.398741
  N      -2.296860     -0.646521      2.607517
  C      -3.464629     -0.896769      1.774777
  C      -3.262043     -2.202502      0.983268
  C      -4.503607     -2.531811      0.101211
  C      -4.410497     -2.246177     -1.401249
  C      -3.763970     -0.877771     -1.613294
  C      -2.336620     -0.846304     -1.010052
  C      -2.075023     -1.977584      0.005738
  C     -10.630014     -2.660518     11.422573
  C     -10.419142     -3.748178     10.370478
  C      -9.206417     -3.449492      9.509014
  O      -9.075800     -4.513334      8.536077
  C      -8.016913     -4.380708      7.680824
  O      -7.215347     -3.450942      7.713915
  N      -7.983856     -5.420431      6.806421
  C      -6.936710     -5.542370      5.813327
  C      -7.260331     -5.119229      4.339840
  C      -8.301991     -6.102966      3.758513
  C      -8.706681     -5.814350      2.299369
  C      -8.825819     -4.309021      2.000459
  C      -9.121947     -3.594158      3.313844
  C      -7.994585     -3.747548      4.357784
  C      -3.303168      4.205049      6.377676
  C      -3.392383      2.822224      5.742183
  C      -2.585773      1.801808      6.527615
  O      -2.716925      0.539748      5.840306
  C      -2.001478     -0.497380      6.370022
  O      -1.318846     -0.425320      7.386470
  N      -2.204826     -1.607697      5.602014
  C      -1.421858     -2.813337      5.774762
  C      -2.148633     -4.090309      6.268787
  C      -2.863912     -3.832469      7.615163
  C      -1.944611     -3.504251      8.801361
  C      -0.730466     -4.459360      8.908239
  C      -0.841925     -5.627324      7.927714
  C      -0.965872     -5.109902      6.493684
  H       2.728012      1.007323      2.579645
  H       2.510816      1.648176      0.935122
  H       1.506226      0.298776      1.502773
  H       0.212275      2.475758      1.539323
  H       1.425270      3.179869      2.612393
  H      -0.559141      2.468827      3.884399
  H       0.869970      1.500841      4.375677
  H      -1.704474     -1.463935      2.755732
  H      -3.606293     -0.038102      1.104493
  H      -4.360949     -0.973398      2.399320
  H      -4.786508     -3.582066      0.276641
  H      -5.350343     -1.933772      0.453829
  H      -5.461974     -2.281951     -1.737378
  H      -3.857664     -3.029249     -1.948903
  H      -3.725266     -0.597836     -2.677206
  H      -4.399156     -0.123310     -1.117548
  H      -2.144643      0.137604     -0.553767
  H      -1.591698     -0.955329     -1.815716
  H      -1.912706     -2.899818     -0.567729
  H      -1.138673     -1.778938      0.550270
  H     -10.788636     -1.677451     10.953176
  H      -9.756737     -2.577912     12.088599
  H     -11.508044     -2.879514     12.046889
  H     -11.309297     -3.831597      9.725342
  H     -10.282826     -4.726907     10.858785
  H      -8.285706     -3.400600     10.113160
  H      -9.313614     -2.489249      8.979297
  H      -8.703585     -6.129756      6.891181
  H      -6.593295     -6.586647      5.801816
  H      -6.103477     -4.916117      6.157550
  H      -7.967792     -7.142419      3.860638
  H      -9.189424     -6.026128      4.402469
  H      -9.673843     -6.302625      2.111230
  H      -7.994900     -6.282149      1.608749
  H      -7.922945     -3.921008      1.502972
  H      -9.653549     -4.137763      1.293285
  H     -10.044416     -4.037384      3.710374
  H      -9.339513     -2.532326      3.163039
  H      -8.430457     -3.606205      5.352246
  H      -7.326455     -2.907132      4.224488
  H      -3.890183      4.939109      5.803045
  H      -2.259563      4.560007      6.410933
  H      -3.687544      4.197084      7.410991
  H      -4.443833      2.487141      5.695363
  H      -3.019127      2.849645      4.704321
  H      -2.951196      1.689555      7.562358
  H      -1.518163      2.077258      6.575013
  H      -4.380494     -2.216700      5.911495
  H      -0.638051     -2.574081      6.506309
  H      -0.930187     -3.057141      4.818129
  H      -3.592717     -3.016887      7.490562
  H      -3.462340     -4.729716      7.840129
  H      -1.597301     -2.464911      8.714316
  H      -2.547015     -3.552131      9.721391
  H      -0.620384     -4.833848      9.937062
  H       0.197586     -3.907801      8.681169
  H      -1.713626     -6.253226      8.186420
  H       0.041723     -6.280653      8.008029
  H      -1.051957     -5.948660      5.793972
  H      -0.017049     -4.612034      6.231223
  N      -4.966906     -2.225113      5.072223
  H      -5.921251     -2.441046      5.377862
  H      -4.971902     -1.260233      4.726891
  H      -2.571831     -1.410144      4.667156
  N      -5.640225     -2.865860      2.633201
  N      -6.491239     -2.219632      2.253260
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.989089973165
  N      -3.029072     -3.299364      2.000610
  C      -2.364271     -4.393247      1.283332
  C      -2.130764     -5.574757      2.177294
  N      -3.334022     -5.882142      2.965263
  C      -4.438185     -6.487645      2.207000
  C      -5.644622     -6.526946      3.121643
  N      -5.930805     -5.199385      3.665132
  Mo     -4.187035     -3.883137      3.659169
  N      -3.143844     -4.623375      5.271049
  C      -3.433696     -6.049195      5.413042
  C      -2.961070     -6.738396      4.135154
  H      -4.506436     -6.225587      5.537771
  H      -2.942563     -6.498751      6.291258
  H      -3.379517     -7.749728      4.012577
  H      -1.868041     -6.833193      4.145244
  H      -6.476058     -6.938530      2.532533
  H      -5.452263     -7.289629      3.912916
  H      -4.639802     -5.860215      1.326997
  H      -4.173898     -7.509095      1.868307
  H      -1.372156     -4.095383      0.905871
  H      -2.947520     -4.691898      0.385248
  H      -1.347403     -5.318643      2.903217
  H      -1.791433     -6.454221      1.598063
  C       2.004904      1.207296      1.911225
  C       0.969639      2.211523      2.414564
  C       0.190080      1.721726      3.626548
  O      -0.495280      0.471354      3.365635
  C      -1.727545      0.587547      2.776723
  O      -2.245889      1.649100      2.446836
  N      -2.296719     -0.641814      2.651880
  C      -3.464107     -0.881998      1.814713
  C      -3.273083     -2.179156      1.009864
  C      -4.517336     -2.481732      0.121400
  C      -4.399176     -2.180579     -1.371828
  C      -3.740093     -0.815887     -1.561486
  C      -2.319614     -0.797822     -0.945933
  C      -2.078224     -1.946066      0.046799
  C     -10.639054     -2.647011     11.374453
  C     -10.428122     -3.745298     10.339527
  C      -9.196648     -3.473387      9.508331
  O      -9.065843     -4.544342      8.548248
  C      -7.995717     -4.427113      7.710861
  O      -7.189214     -3.501803      7.745356
  N      -7.968541     -5.464818      6.835785
  C      -6.922330     -5.590814      5.841742
  C      -7.255992     -5.157029      4.376087
  C      -8.309296     -6.131586      3.795642
  C      -8.726908     -5.828687      2.343194
  C      -8.833778     -4.316082      2.058711
  C      -9.107587     -3.596816      3.376392
  C      -7.977783     -3.776974      4.413610
  C      -3.302079      4.229964      6.161003
  C      -3.417597      2.814113      5.593038
  C      -2.587760      1.825623      6.384349
  O      -2.748051      0.529606      5.758884
  C      -2.022587     -0.491912      6.302148
  O      -1.313355     -0.385231      7.293423
  N      -2.236956     -1.624379      5.567044
  C      -1.446789     -2.823770      5.743862
  C      -2.160321     -4.101437      6.254750
  C      -2.864872     -3.845597      7.607457
  C      -1.938558     -3.509473      8.785758
  C      -0.717384     -4.454695      8.883947
  C      -0.828259     -5.624118      7.904988
  C      -0.968050     -5.110099      6.471875
  H       2.740555      0.964695      2.695096
  H       2.553094      1.605654      1.045727
  H       1.523469      0.267551      1.601554
  H       0.254700      2.462638      1.615139
  H       1.463143      3.155425      2.703978
  H      -0.547657      2.469652      3.949918
  H       0.864899      1.486687      4.463177
  H      -1.708367     -1.460167      2.801775
  H      -3.595950     -0.021022      1.148481
  H      -4.361957     -0.950969      2.434171
  H      -4.815678     -3.527252      0.283083
  H      -5.357408     -1.878844      0.476505
  H      -5.439935     -2.194036     -1.739726
  H      -3.845612     -2.961381     -1.917270
  H      -3.690808     -0.528914     -2.620868
  H      -4.375236     -0.064412     -1.066587
  H      -2.122965      0.174713     -0.472350
  H      -1.569691     -0.898839     -1.744251
  H      -1.917594     -2.855610     -0.541739
  H      -1.146148     -1.765661      0.604481
  H     -10.767769     -1.670119     10.896751
  H      -9.781080     -2.570939     12.058287
  H     -11.531124     -2.845153     11.975843
  H     -11.303786     -3.821290      9.676571
  H     -10.321079     -4.717665     10.835025
  H      -8.289656     -3.430951     10.130409
  H      -9.276358     -2.519823      8.972709
  H      -8.695169     -6.167357      6.915093
  H      -6.586573     -6.638221      5.824581
  H      -6.085278     -4.968415      6.185664
  H      -7.979780     -7.175823      3.889054
  H      -9.193703     -6.049811      4.447390
  H      -9.699952     -6.309955      2.157715
  H      -8.021427     -6.292538      1.640868
  H      -7.924598     -3.936275      1.559771
  H      -9.664787     -4.126347      1.357193
  H     -10.039616     -4.021798      3.785820
  H      -9.304356     -2.525552      3.223324
  H      -8.417418     -3.645169      5.409848
  H      -7.279438     -2.950174      4.296427
  H      -3.908028      4.937544      5.582886
  H      -2.262468      4.583658      6.133448
  H      -3.643192      4.275207      7.206197
  H      -4.466094      2.481243      5.604879
  H      -3.086053      2.788735      4.543298
  H      -2.912651      1.765625      7.434760
  H      -1.522555      2.098331      6.375529
  H      -4.378547     -2.268266      5.934713
  H      -0.652822     -2.572745      6.459634
  H      -0.970228     -3.075747      4.781865
  H      -3.599337     -3.034811      7.490635
  H      -3.456751     -4.745390      7.837744
  H      -1.599788     -2.467978      8.695664
  H      -2.533605     -3.560626      9.709806
  H      -0.596588     -4.826863      9.911868
  H       0.204510     -3.896636      8.649746
  H      -1.692298     -6.256603      8.171309
  H       0.060614     -6.269945      7.978215
  H      -1.052239     -5.950683      5.773947
  H      -0.025888     -4.604458      6.201930
  N      -4.974706     -2.270141      5.102771
  H      -5.923133     -2.499308      5.416556
  H      -4.995413     -1.301010      4.771098
  H      -2.620679     -1.451330      4.637428
  N      -5.645474     -2.844237      2.676062
  N      -6.492002     -2.165945      2.332562
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.991697184187
  N      -3.022652     -3.319454      1.974502
  C      -2.366402     -4.433868      1.271864
  C      -2.152582     -5.609595      2.182401
  N      -3.364535     -5.891744      2.971091
  C      -4.477236     -6.484639      2.214292
  C      -5.687476     -6.503430      3.119926
  N      -5.948778     -5.174915      3.663838
  Mo     -4.201797     -3.878870      3.628310
  N      -3.171082     -4.599057      5.264085
  C      -3.471632     -6.023562      5.418236
  C      -3.005589     -6.736403      4.153129
  H      -4.547643     -6.189610      5.541114
  H      -2.985790     -6.466428      6.302942
  H      -3.436672     -7.744385      4.042401
  H      -1.912875     -6.845095      4.166936
  H      -6.525928     -6.895808      2.525472
  H      -5.517768     -7.269091      3.911787
  H      -4.670336     -5.852439      1.335639
  H      -4.225156     -7.508587      1.874955
  H      -1.366657     -4.155732      0.894007
  H      -2.951304     -4.733868      0.376063
  H      -1.368868     -5.354051      2.907873
  H      -1.820189     -6.501884      1.615461
  C       2.041000      1.193036      1.914064
  C       0.992175      2.201638      2.379225
  C       0.189362      1.730667      3.583782
  O      -0.487795      0.474862      3.330107
  C      -1.709087      0.579808      2.717660
  O      -2.225284      1.635537      2.366375
  N      -2.272151     -0.652044      2.598226
  C      -3.434887     -0.897646      1.757876
  C      -3.246050     -2.205546      0.969061
  C      -4.486131     -2.497127      0.068797
  C      -4.326620     -2.221151     -1.429758
  C      -3.649268     -0.865008     -1.632837
  C      -2.240245     -0.851586     -0.990467
  C      -2.032234     -1.995762      0.018862
  C     -10.645529     -2.835810     11.562561
  C     -10.423736     -3.880825     10.461033
  C      -9.211328     -3.539105      9.601843
  O      -9.073330     -4.570402      8.589040
  C      -8.012631     -4.413698      7.731319
  O      -7.209112     -3.484119      7.785658
  N      -7.979525     -5.437575      6.835439
  C      -6.929640     -5.554885      5.839565
  C      -7.260685     -5.119295      4.376753
  C      -8.318298     -6.087191      3.787338
  C      -8.724958     -5.782082      2.332868
  C      -8.803198     -4.266281      2.050663
  C      -9.066750     -3.525777      3.360129
  C      -7.951482     -3.729369      4.407445
  C      -3.328429      4.255481      6.186705
  C      -3.436025      2.845835      5.605410
  C      -2.626465      1.847669      6.408610
  O      -2.780237      0.558418      5.770470
  C      -2.057029     -0.466118      6.310306
  O      -1.353319     -0.366885      7.306699
  N      -2.269187     -1.594094      5.568231
  C      -1.478530     -2.793613      5.738725
  C      -2.190315     -4.072624      6.248013
  C      -2.896816     -3.815655      7.600694
  C      -1.973350     -3.475450      8.780017
  C      -0.750352     -4.418016      8.882688
  C      -0.856830     -5.589197      7.905274
  C      -0.994735     -5.077417      6.470839
  H       2.760636      0.966697      2.716596
  H       2.605614      1.578370      1.052950
  H       1.570011      0.246773      1.610982
  H       0.293664      2.436798      1.561247
  H       1.476323      3.151422      2.662518
  H      -0.556940      2.481878      3.879381
  H       0.847277      1.511630      4.437794
  H      -1.684035     -1.466964      2.764041
  H      -3.554954     -0.046183      1.076194
  H      -4.339876     -0.947582      2.371738
  H      -4.801097     -3.537110      0.242191
  H      -5.324739     -1.873697      0.408042
  H      -5.349025     -2.225058     -1.842596
  H      -3.766380     -3.019442     -1.946055
  H      -3.577904     -0.601858     -2.699965
  H      -4.288216     -0.095625     -1.165328
  H      -2.041921      0.125909     -0.523666
  H      -1.475287     -0.971736     -1.775766
  H      -1.870086     -2.913417     -0.560823
  H      -1.109040     -1.824079      0.594715
  H     -10.817424     -1.827788     11.135001
  H      -9.769450     -2.773705     12.227672
  H     -11.523010     -3.091796     12.185007
  H     -11.316875     -3.944688      9.817080
  H     -10.276317     -4.884147     10.909917
  H      -8.288149     -3.505832     10.204183
  H      -9.328028     -2.554389      9.107134
  H      -8.703599     -6.146504      6.908193
  H      -6.596454     -6.605338      5.818180
  H      -6.092225     -4.934931      6.187863
  H      -7.996651     -7.136890      3.883179
  H      -9.209643     -5.992996      4.432563
  H      -9.703936     -6.253642      2.138977
  H      -8.019192     -6.252591      1.631758
  H      -7.877711     -3.903909      1.568462
  H      -9.619041     -4.062116      1.338853
  H     -10.017422     -3.915640      3.770431
  H      -9.225381     -2.449346      3.192348
  H      -8.399066     -3.588746      5.397525
  H      -7.214027     -2.936010      4.303652
  H      -3.919057      4.969163      5.597961
  H      -2.285427      4.606893      6.188589
  H      -3.693802      4.292636      7.223131
  H      -4.487319      2.515563      5.588100
  H      -3.079823      2.829270      4.564223
  H      -2.972630      1.779918      7.451252
  H      -1.558285      2.116037      6.424942
  H      -4.347474     -2.245865      5.898939
  H      -0.683798     -2.543836      6.454042
  H      -1.003063     -3.042965      4.775587
  H      -3.632301     -3.005442      7.484513
  H      -3.488687     -4.715425      7.831273
  H      -1.636965     -2.433024      8.688837
  H      -2.570849     -3.526054      9.702856
  H      -0.631263     -4.788194      9.911783
  H       0.171128     -3.858683      8.649624
  H      -1.719786     -6.223502      8.171267
  H       0.033791     -6.232710      7.981020
  H      -1.073129     -5.919167      5.773924
  H      -0.053302     -4.568948      6.203262
  N      -4.953703     -2.247919      5.074779
  H      -5.898158     -2.466020      5.401903
  H      -4.972075     -1.280819      4.735349
  H      -2.651503     -1.416463      4.639122
  N      -5.627362     -2.798015      2.677678
  N      -6.457463     -2.089218      2.351529
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.993873746836
  N      -3.051933     -3.314981      1.968998
  C      -2.392444     -4.422849      1.260680
  C      -2.160960     -5.593001      2.169568
  N      -3.362770     -5.887709      2.965241
  C      -4.472715     -6.492428      2.213331
  C      -5.681031     -6.528150      3.123213
  N      -5.951750     -5.204212      3.677639
  Mo     -4.225448     -3.888264      3.616083
  N      -3.178181     -4.585828      5.254537
  C      -3.456153     -6.014606      5.412058
  C      -2.990781     -6.725170      4.146516
  H      -4.528167     -6.194324      5.544692
  H      -2.956863     -6.449079      6.292972
  H      -3.412684     -7.736994      4.040135
  H      -1.897742     -6.823683      4.153687
  H      -6.518858     -6.921177      2.526634
  H      -5.507249     -7.300485      3.909404
  H      -4.679037     -5.857327      1.339622
  H      -4.209568     -7.511147      1.865903
  H      -1.399548     -4.136749      0.878407
  H      -2.979545     -4.727862      0.368763
  H      -1.377491     -5.326393      2.889949
  H      -1.822041     -6.481697      1.602244
  C       2.077807      1.149563      1.896670
  C       1.032588      2.173303      2.340489
  C       0.222631      1.730612      3.550772
  O      -0.465464      0.476244      3.318484
  C      -1.686646      0.585072      2.708952
  O      -2.194659      1.642749      2.349156
  N      -2.257175     -0.644806      2.596294
  C      -3.432752     -0.882378      1.773992
  C      -3.268275     -2.189058      0.978446
  C      -4.517623     -2.452365      0.082928
  C      -4.342484     -2.168180     -1.411504
  C      -3.650478     -0.818197     -1.603490
  C      -2.243715     -0.823732     -0.960399
  C      -2.054152     -1.984116      0.028654
  C     -10.680367     -2.776291     11.460619
  C     -10.454243     -3.844785     10.391281
  C      -9.215532     -3.546422      9.574302
  O      -9.073502     -4.594746      8.586133
  C      -7.998130     -4.458896      7.752594
  O      -7.194094     -3.530136      7.805916
  N      -7.964021     -5.485235      6.860627
  C      -6.913734     -5.600458      5.864646
  C      -7.256590     -5.164597      4.403811
  C      -8.318570     -6.135416      3.825400
  C      -8.745549     -5.825330      2.377097
  C      -8.812127     -4.308371      2.095161
  C      -9.059908     -3.555007      3.400140
  C      -7.946570     -3.772412      4.442961
  C      -3.349976      4.250874      6.216840
  C      -3.427383      2.854880      5.609341
  C      -2.645539      1.845899      6.435680
  O      -2.770365      0.571182      5.771319
  C      -2.047963     -0.454492      6.311163
  O      -1.363921     -0.368518      7.324953
  N      -2.253408     -1.575822      5.558804
  C      -1.470078     -2.780362      5.728336
  C      -2.191817     -4.056926      6.232590
  C      -2.892129     -3.797341      7.588441
  C      -1.961735     -3.463970      8.764401
  C      -0.744113     -4.415076      8.862321
  C      -0.861910     -5.584904      7.884327
  C      -1.000810     -5.069450      6.451191
  H       2.793391      0.934575      2.704336
  H       2.647427      1.515640      1.030704
  H       1.603886      0.200166      1.610244
  H       0.338444      2.398247      1.517217
  H       1.521604      3.125137      2.607715
  H      -0.518096      2.494128      3.830769
  H       0.876131      1.521291      4.409315
  H      -1.673314     -1.463096      2.760146
  H      -3.550457     -0.029497      1.094591
  H      -4.331863     -0.920875      2.396361
  H      -4.848657     -3.488479      0.246603
  H      -5.344398     -1.821802      0.430638
  H      -5.353059     -2.156852     -1.849829
  H      -3.781778     -2.967917     -1.922816
  H      -3.576422     -0.551226     -2.667663
  H      -4.281302     -0.046002     -1.133384
  H      -2.035259      0.143184     -0.479455
  H      -1.479481     -0.939317     -1.744055
  H      -1.907020     -2.894364     -0.563668
  H      -1.128699     -1.835244      0.605903
  H     -10.809161     -1.781473     11.012494
  H      -9.829702     -2.718016     12.153096
  H     -11.578282     -2.996829     12.049830
  H     -11.323455     -3.903293      9.720142
  H     -10.347917     -4.835123     10.858104
  H      -8.314296     -3.517515     10.203487
  H      -9.294442     -2.575323      9.063875
  H      -8.690067     -6.191792      6.929429
  H      -6.576260     -6.650434      5.843585
  H      -6.079211     -4.975512      6.211103
  H      -7.994864     -7.187189      3.918035
  H      -9.203490     -6.038144      4.481729
  H      -9.729938     -6.288990      2.196880
  H      -8.053367     -6.298994      1.663308
  H      -7.882056     -3.958958      1.617103
  H      -9.623824     -4.095337      1.383565
  H     -10.016433     -3.918783      3.817715
  H      -9.193682     -2.477696      3.222810
  H      -8.395390     -3.636112      5.436780
  H      -7.197279     -2.989789      4.342343
  H      -3.917590      4.973881      5.608030
  H      -2.305207      4.604261      6.273549
  H      -3.763566      4.267644      7.238143
  H      -4.479441      2.521813      5.538591
  H      -3.025466      2.859754      4.582523
  H      -3.034060      1.757442      7.464066
  H      -1.576183      2.115550      6.501323
  H      -4.334824     -2.251498      5.892551
  H      -0.677300     -2.538368      6.448944
  H      -0.990146     -3.028939      4.766573
  H      -3.623059     -2.981471      7.478062
  H      -3.489907     -4.693570      7.820149
  H      -1.618988     -2.422868      8.672837
  H      -2.556865     -3.511432      9.689436
  H      -0.624479     -4.787253      9.890843
  H       0.180969     -3.861658      8.626619
  H      -1.728585     -6.214090      8.153007
  H       0.025216     -6.234674      7.955899
  H      -1.085751     -5.909703      5.752770
  H      -0.056583     -4.565852      6.182046
  N      -4.961579     -2.265055      5.085396
  H      -5.892879     -2.497317      5.437886
  H      -5.005616     -1.299820      4.744496
  H      -2.626695     -1.391395      4.625958
  N      -5.646374     -2.792741      2.696110
  N      -6.475426     -2.071490      2.394276
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.995095849150
  N      -3.063569     -3.331701      1.963115
  C      -2.404709     -4.437086      1.253097
  C      -2.170861     -5.606820      2.162505
  N      -3.371138     -5.905252      2.959853
  C      -4.478466     -6.516187      2.208571
  C      -5.688642     -6.554991      3.117574
  N      -5.964456     -5.230977      3.673159
  Mo     -4.244750     -3.909984      3.603019
  N      -3.187627     -4.597890      5.242846
  C      -3.457682     -6.027453      5.408104
  C      -2.997751     -6.740399      4.142637
  H      -4.527919     -6.208123      5.551945
  H      -2.951138     -6.460439      6.285483
  H      -3.420981     -7.752168      4.041592
  H      -1.904801     -6.840169      4.145359
  H      -6.520779     -6.946630      2.514409
  H      -5.519634     -7.330047      3.902086
  H      -4.687234     -5.883363      1.333583
  H      -4.210568     -7.533684      1.860797
  H      -1.412301     -4.149557      0.871110
  H      -2.992617     -4.741550      0.360550
  H      -1.387392     -5.336767      2.882962
  H      -1.829780     -6.494973      1.597435
  C       2.058012      1.180843      2.028485
  C       0.999104      2.191049      2.464130
  C       0.169538      1.728271      3.653159
  O      -0.507189      0.473352      3.392277
  C      -1.717515      0.578467      2.756790
  O      -2.227101      1.634285      2.395409
  N      -2.275325     -0.655054      2.622656
  C      -3.444789     -0.897046      1.789008
  C      -3.269213     -2.195549      0.983342
  C      -4.511006     -2.444703      0.067938
  C      -4.309348     -2.145108     -1.418996
  C      -3.617442     -0.793648     -1.585605
  C      -2.218975     -0.805539     -0.920400
  C      -2.042986     -1.980595      0.051923
  C     -10.635602     -2.715614     11.447555
  C     -10.420512     -3.797590     10.395117
  C      -9.196146     -3.504974      9.552309
  O      -9.063080     -4.566918      8.582870
  C      -7.994618     -4.441205      7.740995
  O      -7.188767     -3.515762      7.781083
  N      -7.964598     -5.477524      6.864311
  C      -6.918354     -5.603311      5.869567
  C      -7.268749     -5.182878      4.404699
  C      -8.349999     -6.142176      3.853163
  C      -8.796635     -5.845739      2.408351
  C      -8.831771     -4.343026      2.099652
  C      -9.052666     -3.565239      3.388963
  C      -7.946031     -3.789389      4.434628
  C      -3.355161      4.259048      6.136678
  C      -3.467385      2.841514      5.572027
  C      -2.631980      1.859722      6.358788
  O      -2.795873      0.560394      5.740168
  C      -2.048745     -0.452757      6.264534
  O      -1.321353     -0.341440      7.240747
  N      -2.273420     -1.588340      5.536457
  C      -1.482157     -2.788191      5.693926
  C      -2.191284     -4.066876      6.210752
  C      -2.872244     -3.812582      7.577281
  C      -1.925752     -3.480047      8.740822
  C      -0.703826     -4.426685      8.818572
  C      -0.830477     -5.593365      7.838099
  C      -0.991886     -5.073189      6.409473
  H       2.759390      0.959454      2.848573
  H       2.641510      1.562290      1.178557
  H       1.595045      0.232868      1.720035
  H       0.319279      2.422511      1.629208
  H       1.477332      3.141942      2.752949
  H      -0.579705      2.483104      3.926764
  H       0.807562      1.512383      4.522959
  H      -1.684767     -1.467639      2.789586
  H      -3.564018     -0.041289      1.113017
  H      -4.348532     -0.943651      2.403280
  H      -4.844514     -3.481082      0.213789
  H      -5.341527     -1.818059      0.412148
  H      -5.305414     -2.133903     -1.886893
  H      -3.731015     -2.936729     -1.920877
  H      -3.530120     -0.517133     -2.646325
  H      -4.255244     -0.027440     -1.117270
  H      -2.020864      0.151325     -0.418990
  H      -1.442379     -0.905435     -1.692839
  H      -1.890246     -2.880808     -0.551186
  H      -1.124541     -1.844000      0.643911
  H     -10.781450     -1.731364     10.982166
  H      -9.769653     -2.640151     12.124030
  H     -11.522137     -2.932566     12.057128
  H     -11.303475     -3.871673      9.738980
  H     -10.298805     -4.778099     10.878301
  H      -8.281779     -3.460008     10.166587
  H      -9.291241     -2.545001      9.024135
  H      -8.690085     -6.181237      6.942502
  H      -6.580248     -6.650427      5.861137
  H      -6.085334     -4.973964      6.208186
  H      -8.046591     -7.191505      3.961111
  H      -9.217926     -6.016349      4.515637
  H      -9.789965     -6.284164      2.252377
  H      -8.135256     -6.345235      1.692809
  H      -7.901201     -4.026414      1.619536
  H      -9.638341     -4.126399      1.385120
  H     -10.010551     -3.889883      3.809840
  H      -9.154645     -2.496785      3.191558
  H      -8.388186     -3.643998      5.427397
  H      -7.193314     -3.021552      4.328839
  H      -3.964649      4.959783      5.559612
  H      -2.319758      4.618652      6.105831
  H      -3.691863      4.307838      7.180857
  H      -4.512307      2.504353      5.587086
  H      -3.141907      2.814098      4.523173
  H      -2.948458      1.804990      7.410039
  H      -1.568969      2.133497      6.341623
  H      -4.302466     -2.257988      5.875265
  H      -0.675208     -2.542100      6.396693
  H      -1.023170     -3.038450      4.722630
  H      -3.606997     -2.998775      7.481236
  H      -3.464059     -4.710812      7.814833
  H      -1.588291     -2.437806      8.648304
  H      -2.507015     -3.532742      9.673907
  H      -0.568758     -4.801798      9.843853
  H       0.215504     -3.869038      8.572448
  H      -1.689938     -6.227390      8.116576
  H       0.060196     -6.238908      7.894401
  H      -1.081021     -5.910272      5.708106
  H      -0.054668     -4.563022      6.130449
  N      -4.949574     -2.280602      5.084215
  H      -5.871319     -2.516558      5.462133
  H      -5.008526     -1.319346      4.736065
  H      -2.676505     -1.420665      4.615812
  N      -5.661486     -2.806274      2.689267
  N      -6.487596     -2.079258      2.393598
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.996595411875
  N      -3.089619     -3.325095      1.955902
  C      -2.427907     -4.426883      1.244567
  C      -2.183535     -5.591815      2.156115
  N      -3.381270     -5.897082      2.954050
  C      -4.482478     -6.519521      2.201778
  C      -5.693096     -6.565888      3.110029
  N      -5.976062     -5.244352      3.667546
  Mo     -4.274685     -3.908713      3.590207
  N      -3.206544     -4.582956      5.232347
  C      -3.465308     -6.014679      5.402619
  C      -3.005556     -6.728803      4.138247
  H      -4.533784     -6.201356      5.553322
  H      -2.953420     -6.444184      6.278330
  H      -3.427976     -7.741423      4.040966
  H      -1.912280     -6.827805      4.138759
  H      -6.523282     -6.958328      2.503437
  H      -5.524093     -7.342499      3.892732
  H      -4.696191     -5.890826      1.324849
  H      -4.205626     -7.535138      1.855367
  H      -1.438472     -4.134584      0.859130
  H      -3.016998     -4.736217      0.354083
  H      -1.401716     -5.313149      2.875772
  H      -1.836609     -6.479218      1.593982
  C       2.094105      1.129908      2.031958
  C       1.041839      2.155489      2.450214
  C       0.199082      1.712692      3.637694
  O      -0.492547      0.464530      3.381480
  C      -1.703792      0.579486      2.750684
  O      -2.211082      1.638931      2.401149
  N      -2.266338     -0.651461      2.612071
  C      -3.446794     -0.887148      1.794091
  C      -3.281529     -2.182979      0.982948
  C      -4.522085     -2.413135      0.059012
  C      -4.293836     -2.115360     -1.427324
  C      -3.588449     -0.768791     -1.588849
  C      -2.197144     -0.795063     -0.908850
  C      -2.045566     -1.979588      0.058387
  C     -10.625263     -2.694398     11.436044
  C     -10.406974     -3.784190     10.392709
  C      -9.184327     -3.495747      9.546069
  O      -9.047171     -4.566887      8.587667
  C      -7.981797     -4.443697      7.740823
  O      -7.181757     -3.512553      7.767789
  N      -7.947042     -5.488925      6.875828
  C      -6.905731     -5.612125      5.874732
  C      -7.272671     -5.209438      4.407766
  C      -8.342870     -6.191426      3.873328
  C      -8.802505     -5.913802      2.430641
  C      -8.852637     -4.408979      2.108469
  C      -9.081470     -3.615948      3.389252
  C      -7.965113     -3.822130      4.432107
  C      -3.347391      4.285560      6.170756
  C      -3.458535      2.873935      5.593249
  C      -2.651068      1.875233      6.398196
  O      -2.815013      0.582300      5.768319
  C      -2.074469     -0.438971      6.291183
  O      -1.346263     -0.338049      7.268790
  N      -2.297693     -1.564820      5.549668
  C      -1.504874     -2.764019      5.692462
  C      -2.207355     -4.049364      6.198784
  C      -2.884042     -3.810101      7.569466
  C      -1.935816     -3.480905      8.732869
  C      -0.707668     -4.419129      8.800828
  C      -0.827991     -5.577186      7.810640
  C      -0.997490     -5.045404      6.387486
  H       2.787783      0.909620      2.858997
  H       2.687553      1.497147      1.182442
  H       1.623867      0.182991      1.729923
  H       0.370312      2.386420      1.608344
  H       1.528090      3.104358      2.733424
  H      -0.541980      2.479584      3.901133
  H       0.829280      1.494333      4.512643
  H      -1.676241     -1.465003      2.768026
  H      -3.571279     -0.029266      1.123046
  H      -4.343691     -0.933682      2.417470
  H      -4.868031     -3.447993      0.199878
  H      -5.349277     -1.776268      0.400324
  H      -5.274783     -2.101180     -1.924717
  H      -3.706188     -2.912539     -1.912331
  H      -3.488438     -0.495614     -2.650517
  H      -4.223702      0.005985     -1.127972
  H      -1.998232      0.157654     -0.397871
  H      -1.411001     -0.896163     -1.673792
  H      -1.902152     -2.879920     -0.549228
  H      -1.129040     -1.861570      0.657133
  H     -10.775870     -1.714744     10.962039
  H      -9.758760     -2.609523     12.111259
  H     -11.510685     -2.909454     12.048202
  H     -11.290556     -3.867590      9.737812
  H     -10.280828     -4.759785     10.884697
  H      -8.269683     -3.439990     10.159648
  H      -9.284024     -2.541833      9.007898
  H      -8.666839     -6.197544      6.963840
  H      -6.552028     -6.654328      5.875942
  H      -6.079165     -4.967302      6.201128
  H      -8.021707     -7.237031      3.988160
  H      -9.211496     -6.071393      4.540982
  H      -9.797457     -6.364522      2.289957
  H      -8.141735     -6.416749      1.711717
  H      -7.916876     -4.083429      1.629721
  H      -9.662526     -4.204735      1.389657
  H     -10.045036     -3.943837      3.818500
  H      -9.190257     -2.541699      3.178147
  H      -8.410912     -3.677976      5.424108
  H      -7.208767     -3.047305      4.324295
  H      -3.934649      4.999959      5.578825
  H      -2.303597      4.633668      6.172549
  H      -3.714986      4.327800      7.207270
  H      -4.510587      2.547069      5.576658
  H      -3.103740      2.853731      4.550964
  H      -2.995236      1.815418      7.443032
  H      -1.581252      2.136288      6.408812
  H      -4.294210     -2.235857      5.851968
  H      -0.696695     -2.523955      6.396008
  H      -1.047476     -3.003068      4.718383
  H      -3.623943     -3.000470      7.483040
  H      -3.469421     -4.712987      7.801769
  H      -1.605915     -2.436443      8.647870
  H      -2.513555     -3.544809      9.666771
  H      -0.567988     -4.801901      9.822508
  H       0.206798     -3.853397      8.558171
  H      -1.680987     -6.220258      8.085396
  H       0.067777     -6.215449      7.858943
  H      -1.078027     -5.875048      5.678051
  H      -0.066337     -4.523295      6.113286
  N      -4.963426     -2.278344      5.080172
  H      -5.870235     -2.528056      5.486822
  H      -5.051529     -1.322239      4.723650
  H      -2.698889     -1.385742      4.629194
  N      -5.689819     -2.802347      2.684541
  N      -6.515937     -2.072206      2.395849
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.997246627448
  N      -3.099676     -3.324229      1.946248
  C      -2.438741     -4.433955      1.243342
  C      -2.194216     -5.592126      2.165822
  N      -3.395819     -5.891767      2.961891
  C      -4.491970     -6.525874      2.210225
  C      -5.704273     -6.566414      3.114528
  N      -5.985550     -5.243108      3.662425
  Mo     -4.299598     -3.898025      3.575060
  N      -3.225839     -4.554328      5.225739
  C      -3.480673     -5.986216      5.411739
  C      -3.024737     -6.714365      4.153918
  H      -4.548198     -6.173291      5.569772
  H      -2.965747     -6.408177      6.289417
  H      -3.453332     -7.725505      4.067200
  H      -1.931621     -6.820914      4.154075
  H      -6.534382     -6.959095      2.506022
  H      -5.540962     -7.337891      3.901845
  H      -4.704900     -5.908069      1.325344
  H      -4.210763     -7.543664      1.874714
  H      -1.448115     -4.147047      0.853736
  H      -3.029129     -4.750673      0.356268
  H      -1.414387     -5.305933      2.885072
  H      -1.844739     -6.485813      1.613565
  C       2.107426      1.051488      2.031487
  C       1.058307      2.103793      2.394312
  C       0.195329      1.719554      3.588944
  O      -0.510696      0.473520      3.370814
  C      -1.717767      0.586812      2.732447
  O      -2.214895      1.643456      2.355036
  N      -2.279739     -0.644690      2.602369
  C      -3.456515     -0.887798      1.781540
  C      -3.277769     -2.181492      0.970702
  C      -4.506676     -2.406585      0.026772
  C      -4.254367     -2.095925     -1.451771
  C      -3.552524     -0.745895     -1.589788
  C      -2.171589     -0.774904     -0.890451
  C      -2.031847     -1.972501      0.060791
  C     -10.665910     -2.775970     11.495822
  C     -10.434460     -3.840567     10.417602
  C      -9.201224     -3.536311      9.591157
  O      -9.052973     -4.589239      8.603999
  C      -7.985168     -4.451008      7.758201
  O      -7.192033     -3.512997      7.796118
  N      -7.940822     -5.491419      6.881816
  C      -6.901253     -5.601141      5.874157
  C      -7.276168     -5.210599      4.404886
  C      -8.338428     -6.208801      3.882932
  C      -8.810463     -5.945179      2.441624
  C      -8.855477     -4.442516      2.104638
  C      -9.087078     -3.629576      3.374418
  C      -7.972476     -3.827975      4.421335
  C      -3.330205      4.289140      6.235953
  C      -3.422713      2.896368      5.621693
  C      -2.608937      1.892048      6.409556
  O      -2.759395      0.616281      5.750142
  C      -2.013536     -0.408235      6.257983
  O      -1.300022     -0.328601      7.251319
  N      -2.253241     -1.529911      5.515170
  C      -1.486966     -2.748737      5.667031
  C      -2.215752     -4.019187      6.183328
  C      -2.891965     -3.751212      7.550767
  C      -1.940191     -3.422607      8.711735
  C      -0.727242     -4.382639      8.795452
  C      -0.863516     -5.552123      7.819072
  C      -1.019439     -5.033305      6.387753
  H       2.788539      0.860851      2.873898
  H       2.715057      1.376487      1.173914
  H       1.633428      0.096955      1.765794
  H       0.400343      2.306369      1.536180
  H       1.549642      3.058556      2.643246
  H      -0.538491      2.507278      3.814847
  H       0.811534      1.524592      4.478029
  H      -1.688362     -1.456673      2.772616
  H      -3.585581     -0.031702      1.107150
  H      -4.356197     -0.939875      2.403222
  H      -4.850441     -3.442845      0.151936
  H      -5.338327     -1.775240      0.364042
  H      -5.220845     -2.086591     -1.978950
  H      -3.647464     -2.884688     -1.924819
  H      -3.441131     -0.464302     -2.647155
  H      -4.194195      0.023140     -1.130166
  H      -1.986207      0.170629     -0.360166
  H      -1.374125     -0.859628     -1.644215
  H      -1.887154     -2.865008     -0.557565
  H      -1.120530     -1.866187      0.669581
  H     -10.805809     -1.778209     11.050462
  H      -9.813721     -2.714722     12.186048
  H     -11.559948     -3.004340     12.090922
  H     -11.305121     -3.901966      9.748582
  H     -10.318652     -4.833852     10.882168
  H      -8.299277     -3.498417     10.218526
  H      -9.290838     -2.565809      9.076357
  H      -8.654949     -6.207188      6.966044
  H      -6.532296     -6.639248      5.875895
  H      -6.083142     -4.944301      6.196574
  H      -8.005180     -7.253142      4.001280
  H      -9.205882     -6.092209      4.557686
  H      -9.810640     -6.393789      2.317097
  H      -8.159711     -6.460413      1.718656
  H      -7.912042     -4.124094      1.633852
  H      -9.656642     -4.244216      1.375435
  H     -10.057276     -3.939590      3.804930
  H      -9.181523     -2.557130      3.145207
  H      -8.418688     -3.680875      5.411439
  H      -7.214788     -3.054636      4.309530
  H      -3.921781      5.009079      5.657389
  H      -2.290950      4.648975      6.256093
  H      -3.703321      4.299407      7.269160
  H      -4.470347      2.557679      5.587947
  H      -3.063586      2.907374      4.582621
  H      -2.957331      1.804385      7.449200
  H      -1.542208      2.162555      6.434864
  H      -4.300966     -2.197456      5.819855
  H      -0.677651     -2.521999      6.373739
  H      -1.027016     -3.003139      4.696060
  H      -3.618698     -2.928991      7.452108
  H      -3.493695     -4.641838      7.794992
  H      -1.591971     -2.383624      8.612413
  H      -2.521952     -3.463704      9.646459
  H      -0.598034     -4.755580      9.823331
  H       0.198658     -3.835443      8.547791
  H      -1.728751     -6.178211      8.100571
  H       0.022439     -6.205935      7.877263
  H      -1.108335     -5.870020      5.686578
  H      -0.078365     -4.527783      6.110933
  N      -4.982934     -2.262564      5.059115
  H      -5.879656     -2.524695      5.483563
  H      -5.097015     -1.313448      4.689295
  H      -2.641832     -1.340474      4.589055
  N      -5.708897     -2.785191      2.663251
  N      -6.531292     -2.047652      2.380704
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.998055052065
  N      -3.105769     -3.334318      1.938118
  C      -2.459054     -4.446621      1.226700
  C      -2.210650     -5.608019      2.144596
  N      -3.408089     -5.907073      2.945891
  C      -4.507395     -6.544534      2.200774
  C      -5.714706     -6.581964      3.112520
  N      -5.987385     -5.258655      3.661335
  Mo     -4.310611     -3.910311      3.562139
  N      -3.225023     -4.568457      5.208237
  C      -3.471882     -6.001722      5.396839
  C      -3.029283     -6.731009      4.134348
  H      -4.536264     -6.192245      5.565800
  H      -2.948640     -6.424003      6.269351
  H      -3.463596     -7.740009      4.052084
  H      -1.936991     -6.843866      4.123732
  H      -6.549471     -6.969654      2.507395
  H      -5.551074     -7.353833      3.899287
  H      -4.725121     -5.931079      1.314098
  H      -4.227666     -7.563007      1.867041
  H      -1.470964     -4.164223      0.827604
  H      -3.060475     -4.759597      0.345914
  H      -1.425670     -5.323675      2.858742
  H      -1.867188     -6.502694      1.590477
  C       2.136008      1.046182      2.058676
  C       1.083044      2.090037      2.426344
  C       0.222500      1.694926      3.616197
  O      -0.484194      0.452501      3.383174
  C      -1.693606      0.572867      2.752128
  O      -2.194846      1.633032      2.397151
  N      -2.254878     -0.657751      2.609032
  C      -3.440914     -0.895429      1.801447
  C      -3.270917     -2.179812      0.975242
  C      -4.500509     -2.380271      0.026969
  C      -4.241079     -2.047688     -1.441620
  C      -3.528783     -0.700331     -1.554513
  C      -2.150508     -0.750860     -0.854947
  C      -2.023502     -1.968081      0.069051
  C     -10.662224     -2.733913     11.464559
  C     -10.416475     -3.817295     10.411800
  C      -9.186367     -3.512017      9.579592
  O      -9.024825     -4.583218      8.616947
  C      -7.959396     -4.447457      7.768319
  O      -7.177503     -3.498143      7.786343
  N      -7.910497     -5.497633      6.903821
  C      -6.879881     -5.605583      5.886887
  C      -7.270138     -5.223804      4.417721
  C      -8.338793     -6.223570      3.916814
  C      -8.838830     -5.961747      2.482316
  C      -8.866613     -4.464292      2.133138
  C      -9.081627     -3.638554      3.397734
  C      -7.964263     -3.842771      4.438087
  C      -3.354357      4.313593      6.173438
  C      -3.458854      2.912425      5.576292
  C      -2.684217      1.894665      6.403293
  O      -2.840547      0.611635      5.757695
  C      -2.099717     -0.413679      6.278690
  O      -1.379543     -0.325271      7.266400
  N      -2.321729     -1.532402      5.527415
  C      -1.526970     -2.732843      5.664832
  C      -2.220066     -4.025446      6.167403
  C      -2.895619     -3.788877      7.538986
  C      -1.947149     -3.454028      8.701175
  C      -0.714706     -4.387646      8.770678
  C      -0.828025     -5.545851      7.779182
  C      -0.999871     -5.012479      6.355659
  H       2.816990      0.856291      2.900915
  H       2.741214      1.378140      1.204193
  H       1.667929      0.090355      1.787208
  H       0.425432      2.294154      1.568574
  H       1.569511      3.045383      2.682520
  H      -0.509616      2.479787      3.850237
  H       0.838465      1.491562      4.502966
  H      -1.660140     -1.469089      2.763243
  H      -3.581945     -0.032105      1.139968
  H      -4.331565     -0.959332      2.433837
  H      -4.854176     -3.415703      0.132246
  H      -5.324355     -1.748468      0.374004
  H      -5.203899     -2.028797     -1.978398
  H      -3.632816     -2.831246     -1.919651
  H      -3.415310     -0.401745     -2.604598
  H      -4.162589      0.065429     -1.082298
  H      -1.962696      0.181391     -0.302908
  H      -1.351744     -0.821158     -1.606351
  H      -1.892900     -2.849493     -0.566421
  H      -1.109182     -1.884406      0.675588
  H     -10.816740     -1.748327     10.997865
  H      -9.809857     -2.645112     12.151906
  H     -11.553702     -2.963302     12.064287
  H     -11.287260     -3.905715      9.745436
  H     -10.286730     -4.798609     10.897411
  H      -8.284014     -3.447655     10.205076
  H      -9.289551     -2.554436      9.043753
  H      -8.620267     -6.216819      6.997156
  H      -6.501742     -6.640206      5.889771
  H      -6.065398     -4.940793      6.199309
  H      -8.003522     -7.268435      4.031636
  H      -9.192227     -6.104841      4.609022
  H      -9.847133     -6.392114      2.384502
  H      -8.215704     -6.493504      1.747828
  H      -7.921469     -4.165116      1.660420
  H      -9.662496     -4.261574      1.401505
  H     -10.050152     -3.924501      3.836482
  H      -9.157342     -2.570864      3.155662
  H      -8.399937     -3.697036      5.433692
  H      -7.211784     -3.072027      4.314920
  H      -3.913348      5.045646      5.563671
  H      -2.301843      4.647896      6.219457
  H      -3.763269      4.343721      7.198862
  H      -4.518013      2.597325      5.519297
  H      -3.067651      2.905158      4.542855
  H      -3.064604      1.825996      7.438759
  H      -1.608318      2.142452      6.451774
  H      -4.261990     -2.189867      5.792747
  H      -0.722316     -2.494947      6.373144
  H      -1.064121     -2.964925      4.690750
  H      -3.639678     -2.982539      7.451219
  H      -3.476492     -4.694007      7.774181
  H      -1.621534     -2.407992      8.613466
  H      -2.523778     -3.518437      9.636529
  H      -0.575170     -4.770479      9.793024
  H       0.197914     -3.818049      8.529290
  H      -1.677418     -6.194159      8.054042
  H       0.071737     -6.179667      7.826647
  H      -1.069684     -5.839968      5.642320
  H      -0.072493     -4.481168      6.085783
  N      -4.966821     -2.275579      5.054771
  H      -5.844178     -2.550486      5.509108
  H      -5.111605     -1.333372      4.677800
  H      -2.707715     -1.339424      4.600005
  N      -5.720961     -2.786831      2.650522
  N      -6.542144     -2.036805      2.384177
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.998714520299
  N      -3.135352     -3.334499      1.937814
  C      -2.484613     -4.436685      1.218618
  C      -2.218380     -5.595864      2.131208
  N      -3.408726     -5.912139      2.934910
  C      -4.499766     -6.566360      2.192342
  C      -5.706181     -6.618287      3.107033
  N      -5.992788     -5.296385      3.655504
  Mo     -4.334712     -3.926970      3.559675
  N      -3.228837     -4.574583      5.198836
  C      -3.454487     -6.009952      5.386524
  C      -3.014595     -6.733244      4.119714
  H      -4.513502     -6.215810      5.565394
  H      -2.918256     -6.427430      6.253225
  H      -3.441974     -7.744686      4.040560
  H      -1.922235     -6.838681      4.101059
  H      -6.537988     -7.014501      2.502576
  H      -5.532671     -7.388957      3.894101
  H      -4.726605     -5.959499      1.303516
  H      -4.206283     -7.582106      1.861409
  H      -1.504271     -4.142747      0.812990
  H      -3.088598     -4.754426      0.341210
  H      -1.435350     -5.303228      2.843566
  H      -1.866375     -6.483953      1.573810
  C       2.113562      1.074905      2.147594
  C       1.054926      2.110720      2.516071
  C       0.180163      1.693628      3.687509
  O      -0.519434      0.453290      3.423242
  C      -1.722727      0.576945      2.777159
  O      -2.228022      1.639256      2.436962
  N      -2.281786     -0.654234      2.622910
  C      -3.467222     -0.891171      1.813364
  C      -3.295481     -2.174935      0.982523
  C      -4.521041     -2.363878      0.025811
  C      -4.242830     -2.038276     -1.448349
  C      -3.515404     -0.695021     -1.566929
  C      -2.144104     -0.756844     -0.851479
  C      -2.036861     -1.975954      0.083033
  C     -10.607477     -2.560576     11.354327
  C     -10.366535     -3.694288     10.369527
  C      -9.160393     -3.410044      9.492000
  O      -8.999328     -4.525589      8.593545
  C      -7.946835     -4.412765      7.729221
  O      -7.170710     -3.460112      7.704156
  N      -7.896469     -5.492308      6.909186
  C      -6.873986     -5.619706      5.892092
  C      -7.275969     -5.267214      4.419529
  C      -8.337630     -6.286296      3.941593
  C      -8.856751     -6.049310      2.509971
  C      -8.892302     -4.557222      2.138942
  C      -9.115237     -3.714678      3.391883
  C      -7.989320     -3.892159      4.429350
  C      -3.332020      4.315484      6.254046
  C      -3.468439      2.910521      5.663813
  C      -2.648031      1.899391      6.436490
  O      -2.845657      0.611304      5.805274
  C      -2.088252     -0.416140      6.288738
  O      -1.322993     -0.326423      7.237632
  N      -2.339344     -1.531646      5.539341
  C      -1.539188     -2.729704      5.640770
  C      -2.216379     -4.028598      6.146570
  C      -2.871971     -3.805245      7.529284
  C      -1.906997     -3.476406      8.679287
  C      -0.672221     -4.407586      8.722475
  C      -0.797555     -5.557028      7.722073
  C      -0.990976     -5.011326      6.307177
  H       2.783591      0.872095      2.998556
  H       2.730220      1.421651      1.307099
  H       1.648992      0.122395      1.853309
  H       0.407628      2.326763      1.651036
  H       1.536638      3.063600      2.793921
  H      -0.556976      2.471453      3.924389
  H       0.785165      1.477564      4.580537
  H      -1.684681     -1.465191      2.774161
  H      -3.613756     -0.022698      1.156879
  H      -4.357205     -0.964682      2.448595
  H      -4.886363     -3.400202      0.133261
  H      -5.343932     -1.717386      0.368759
  H      -5.198167     -2.020038     -1.995731
  H      -3.633273     -2.832924     -1.915755
  H      -3.386734     -0.404316     -2.621913
  H      -4.147692      0.085150     -1.105757
  H      -1.959465      0.178705     -0.299138
  H      -1.333083     -0.835498     -1.596460
  H      -1.908483     -2.865219     -0.548774
  H      -1.125560     -1.900496      0.695863
  H     -10.798724     -1.612342     10.830563
  H      -9.732549     -2.412226     12.010390
  H     -11.479784     -2.773816     11.990686
  H     -11.257792     -3.839812      9.732953
  H     -10.201850     -4.638825     10.911246
  H      -8.238491     -3.291503     10.089519
  H      -9.298379     -2.490618      8.902104
  H      -8.602888     -6.210220      7.027459
  H      -6.487943     -6.649025      5.914479
  H      -6.062760     -4.942211      6.186174
  H      -7.989062     -7.324542      4.065023
  H      -9.184395     -6.170094      4.640845
  H      -9.867044     -6.481362      2.433816
  H      -8.243376     -6.593871      1.776237
  H      -7.947354     -4.259562      1.664754
  H      -9.687915     -4.369842      1.402726
  H     -10.082757     -4.003641      3.837416
  H      -9.200398     -2.649031      3.133886
  H      -8.423544     -3.742156      5.427507
  H      -7.248613     -3.108966      4.291194
  H      -3.927566      5.041210      5.686470
  H      -2.286283      4.655378      6.233499
  H      -3.673458      4.348210      7.298996
  H      -4.522267      2.590358      5.672351
  H      -3.142805      2.899393      4.612664
  H      -2.963385      1.837614      7.489362
  H      -1.576289      2.148530      6.417883
  H      -4.293544     -2.188922      5.775589
  H      -0.717441     -2.496019      6.329965
  H      -1.102017     -2.950651      4.653749
  H      -3.620199     -3.002142      7.457295
  H      -3.445327     -4.714576      7.766191
  H      -1.584637     -2.429281      8.595043
  H      -2.468753     -3.549488      9.622223
  H      -0.517724     -4.799394      9.738358
  H       0.235833     -3.833799      8.473897
  H      -1.641416     -6.209902      8.002888
  H       0.103754     -6.188786      7.750295
  H      -1.068846     -5.832055      5.585930
  H      -0.069463     -4.473753      6.029865
  N      -5.009541     -2.305038      5.053154
  H      -5.868289     -2.603989      5.527487
  H      -5.192904     -1.372037      4.671118
  H      -2.749650     -1.330346      4.627133
  N      -5.760247     -2.825899      2.638080
  N      -6.590871     -2.091425      2.364676
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6617.999500236453
  N      -3.136547     -3.344441      1.923704
  C      -2.484163     -4.445717      1.204200
  C      -2.217834     -5.605023      2.118422
  N      -3.410599     -5.925114      2.919708
  C      -4.496515     -6.585992      2.175255
  C      -5.707172     -6.637759      3.084460
  N      -5.996630     -5.314586      3.627536
  Mo     -4.345017     -3.941541      3.540571
  N      -3.238493     -4.581136      5.184460
  C      -3.458504     -6.016883      5.372700
  C      -3.016693     -6.742744      4.107824
  H      -4.517589     -6.227763      5.551514
  H      -2.921442     -6.431313      6.240396
  H      -3.445205     -7.753955      4.032056
  H      -1.924107     -6.849729      4.090571
  H      -6.536541     -7.036066      2.477697
  H      -5.535440     -7.405085      3.874548
  H      -4.720974     -5.984806      1.282047
  H      -4.197988     -7.602564      1.851276
  H      -1.503461     -4.151407      0.798216
  H      -3.087918     -4.764282      0.326159
  H      -1.437419     -5.310554      2.833579
  H      -1.861212     -6.491923      1.561841
  C       2.098594      1.009075      2.220396
  C       1.041879      2.063392      2.549342
  C       0.143210      1.678195      3.716934
  O      -0.565607      0.439907      3.466354
  C      -1.765012      0.563811      2.811108
  O      -2.264683      1.625986      2.455717
  N      -2.318877     -0.668876      2.648823
  C      -3.491394     -0.909069      1.819160
  C      -3.290973     -2.177617      0.975251
  C      -4.498276     -2.361474     -0.010834
  C      -4.199872     -1.999209     -1.471143
  C      -3.485733     -0.649401     -1.544573
  C      -2.125904     -0.713606     -0.802047
  C      -2.018909     -1.950666      0.104706
  C     -10.446773     -2.473236     11.406712
  C     -10.259451     -3.597248     10.389720
  C      -9.047633     -3.357943      9.517145
  O      -8.935910     -4.463803      8.591128
  C      -7.893278     -4.379611      7.714137
  O      -7.089312     -3.455781      7.693218
  N      -7.875311     -5.460947      6.893097
  C      -6.867987     -5.614380      5.866995
  C      -7.279048     -5.279015      4.392669
  C      -8.337470     -6.309983      3.933531
  C      -8.866511     -6.100661      2.503100
  C      -8.898178     -4.617406      2.105914
  C      -9.127695     -3.753791      3.341397
  C      -7.999784     -3.907178      4.383667
  C      -3.379811      4.318023      6.263865
  C      -3.516710      2.915040      5.670684
  C      -2.699380      1.900316      6.445721
  O      -2.895700      0.613836      5.812203
  C      -2.135516     -0.413200      6.294495
  O      -1.374856     -0.326232      7.248682
  N      -2.382734     -1.528246      5.542160
  C      -1.572090     -2.720478      5.641193
  C      -2.237492     -4.027768      6.139258
  C      -2.903747     -3.815775      7.519078
  C      -1.948706     -3.481373      8.675834
  C      -0.705225     -4.401474      8.723686
  C      -0.812112     -5.547222      7.717251
  C      -1.002079     -4.996914      6.303247
  H       2.754018      0.818553      3.086104
  H       2.733032      1.331422      1.380791
  H       1.629046      0.054174      1.941391
  H       0.409633      2.266806      1.669504
  H       1.528113      3.018347      2.812774
  H      -0.589973      2.469436      3.928641
  H       0.733033      1.471642      4.623203
  H      -1.718774     -1.476853      2.806140
  H      -3.642343     -0.034939      1.171408
  H      -4.388032     -1.005766      2.441718
  H      -4.851456     -3.400189      0.066525
  H      -5.335543     -1.734095      0.329755
  H      -5.144115     -1.977358     -2.033704
  H      -3.573060     -2.773951     -1.943979
  H      -3.341466     -0.333493     -2.590526
  H      -4.134645      0.111640     -1.078295
  H      -1.965783      0.206737     -0.222275
  H      -1.299630     -0.762241     -1.530429
  H      -1.871986     -2.821479     -0.543755
  H      -1.117621     -1.881529      0.734768
  H     -10.589617     -1.507386     10.905112
  H      -9.572870     -2.383138     12.071192
  H     -11.324499     -2.653044     12.036950
  H     -11.150385     -3.684973      9.746159
  H     -10.140992     -4.558183     10.909765
  H      -8.127362     -3.293807     10.120235
  H      -9.143268     -2.424135      8.945671
  H      -8.595268     -6.159939      7.018358
  H      -6.494478     -6.645854      5.897650
  H      -6.045813     -4.945778      6.145774
  H      -7.982463     -7.341999      4.070497
  H      -9.180507     -6.189309      4.633613
  H      -9.880675     -6.528201      2.443285
  H      -8.262543     -6.663294      1.777410
  H      -7.949318     -4.326941      1.634507
  H      -9.689713     -4.444438      1.360734
  H     -10.097569     -4.039364      3.788802
  H      -9.216225     -2.692399      3.063731
  H      -8.434893     -3.744490      5.376777
  H      -7.262469     -3.120363      4.235582
  H      -3.972756      5.046664      5.694731
  H      -2.332413      4.655620      6.247392
  H      -3.725229      4.348455      7.308610
  H      -4.572100      2.597274      5.675748
  H      -3.187394      2.906285      4.619626
  H      -3.018560      1.836907      7.498488
  H      -1.626348      2.147723      6.431170
  H      -4.312706     -2.174519      5.731996
  H      -0.754423     -2.482708      6.334494
  H      -1.129169     -2.932952      4.654322
  H      -3.660076     -3.020487      7.442935
  H      -3.468602     -4.731650      7.750358
  H      -1.635486     -2.431365      8.596221
  H      -2.515056     -3.562208      9.615549
  H      -0.554041     -4.796670      9.739130
  H       0.199063     -3.818325      8.484138
  H      -1.650979     -6.209561      7.989698
  H       0.095484     -6.170018      7.748842
  H      -1.065664     -5.814010      5.576863
  H      -0.084962     -4.447461      6.035276
  N      -5.037924     -2.323934      5.025458
  H      -5.878030     -2.640970      5.520732
  H      -5.258036     -1.403435      4.634044
  H      -2.783040     -1.322203      4.625408
  N      -5.771045     -2.853055      2.603584
  N      -6.602369     -2.128826      2.315191
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.000087959222
  N      -3.128856     -3.347237      1.916518
  C      -2.491669     -4.452486      1.187661
  C      -2.225581     -5.617543      2.096494
  N      -3.415811     -5.937585      2.902262
  C      -4.507108     -6.595454      2.163406
  C      -5.713691     -6.644219      3.078703
  N      -5.989500     -5.321574      3.627026
  Mo     -4.344908     -3.951303      3.527999
  N      -3.230464     -4.591463      5.170684
  C      -3.449333     -6.028023      5.356599
  C      -3.017041     -6.755910      4.089006
  H      -4.508176     -6.243261      5.539609
  H      -2.906801     -6.441230      6.221319
  H      -3.452118     -7.765022      4.016396
  H      -1.924843     -6.869695      4.065880
  H      -6.550417     -7.034043      2.477211
  H      -5.541145     -7.413420      3.866633
  H      -4.734835     -5.992742      1.272201
  H      -4.212508     -7.612405      1.837834
  H      -1.511970     -4.165396      0.772708
  H      -3.107208     -4.764561      0.315413
  H      -1.440723     -5.328259      2.808953
  H      -1.874179     -6.503756      1.534528
  C       2.104348      0.990919      2.188008
  C       1.042834      2.049991      2.486567
  C       0.147889      1.697589      3.665859
  O      -0.562505      0.455457      3.446410
  C      -1.767172      0.569448      2.805830
  O      -2.272944      1.626276      2.447579
  N      -2.313813     -0.666422      2.652186
  C      -3.487131     -0.915881      1.831244
  C      -3.280856     -2.174048      0.975054
  C      -4.484143     -2.349883     -0.014046
  C      -4.192959     -1.957952     -1.461576
  C      -3.488017     -0.605023     -1.503337
  C      -2.129773     -0.673476     -0.763926
  C      -2.013904     -1.926534      0.110098
  C     -10.516490     -2.449561     11.358387
  C     -10.273772     -3.593945     10.374169
  C      -9.064887     -3.322685      9.497016
  O      -8.903825     -4.451967      8.605818
  C      -7.863796     -4.351992      7.721547
  O      -7.097380     -3.390220      7.654607
  N      -7.819211     -5.452039      6.925126
  C      -6.821356     -5.593389      5.880666
  C      -7.260362     -5.279322      4.409610
  C      -8.318803     -6.321822      3.981534
  C      -8.875476     -6.135427      2.557965
  C      -8.897850     -4.660523      2.131524
  C      -9.121141     -3.773671      3.348194
  C      -7.988635     -3.911610      4.388998
  C      -3.373557      4.304251      6.310936
  C      -3.504885      2.912574      5.698360
  C      -2.689882      1.891509      6.467768
  O      -2.881036      0.615669      5.817529
  C      -2.120690     -0.414354      6.293429
  O      -1.378231     -0.344917      7.266361
  N      -2.374868     -1.527363      5.538054
  C      -1.567223     -2.725582      5.641442
  C      -2.236666     -4.035257      6.131586
  C      -2.917400     -3.823823      7.505908
  C      -1.973479     -3.487125      8.670937
  C      -0.729104     -4.407949      8.731648
  C      -0.823381     -5.553808      7.723320
  C      -0.999402     -5.002238      6.306865
  H       2.761528      0.834175      3.055458
  H       2.734458      1.287043      1.337086
  H       1.641355      0.025664      1.942850
  H       0.409426      2.222075      1.603830
  H       1.523414      3.014208      2.719044
  H      -0.583121      2.495494      3.861295
  H       0.739420      1.513117      4.573365
  H      -1.708380     -1.468321      2.803607
  H      -3.654279     -0.040127      1.195892
  H      -4.373938     -1.032514      2.459363
  H      -4.831196     -3.388058      0.039713
  H      -5.319192     -1.737528      0.337887
  H      -5.141199     -1.929473     -2.021854
  H      -3.565252     -2.716007     -1.952620
  H      -3.349000     -0.266768     -2.538263
  H      -4.138289      0.138325     -1.020374
  H      -1.977194      0.232139     -0.161619
  H      -1.306951     -0.695960     -1.489735
  H      -1.867170     -2.779581     -0.557633
  H      -1.111398     -1.865646      0.738297
  H     -10.700237     -1.498981     10.832056
  H      -9.649478     -2.302528     12.018868
  H     -11.391739     -2.655429     11.991942
  H     -11.158511     -3.738216      9.734522
  H     -10.116437     -4.539457     10.919725
  H      -8.149156     -3.202221     10.096557
  H      -9.197988     -2.405534      8.899787
  H      -8.523176     -6.170224      7.073604
  H      -6.425666     -6.621446      5.914156
  H      -6.003872     -4.905455      6.136663
  H      -7.953036     -7.348353      4.126648
  H      -9.150026     -6.198179      4.693855
  H      -9.896414     -6.550136      2.526631
  H      -8.292768     -6.719636      1.833682
  H      -7.943562     -4.383034      1.655617
  H      -9.688715     -4.496339      1.380414
  H     -10.090077     -4.044223      3.805259
  H      -9.206091     -2.718908      3.045652
  H      -8.420151     -3.740098      5.379083
  H      -7.254642     -3.123579      4.230982
  H      -3.965869      5.037336      5.747535
  H      -2.326913      4.644582      6.305604
  H      -3.723456      4.318506      7.353495
  H      -4.559758      2.592980      5.692288
  H      -3.169680      2.919260      4.649912
  H      -3.014593      1.813997      7.517270
  H      -1.617003      2.140474      6.464357
  H      -4.306857     -2.168777      5.710998
  H      -0.755183     -2.491656      6.343410
  H      -1.113154     -2.935597      4.657425
  H      -3.675499     -3.030103      7.419206
  H      -3.482501     -4.741316      7.733805
  H      -1.659276     -2.436510      8.592135
  H      -2.549262     -3.566397      9.606191
  H      -0.589049     -4.804420      9.749003
  H       0.178153     -3.824143      8.502144
  H      -1.664677     -6.217509      7.987549
  H       0.085326     -6.176181      7.764268
  H      -1.052788     -5.818324      5.578438
  H      -0.080158     -4.449669      6.049299
  N      -5.041910     -2.346535      5.019067
  H      -5.861776     -2.684390      5.535223
  H      -5.299330     -1.436279      4.625395
  H      -2.749743     -1.308388      4.610948
  N      -5.768838     -2.854979      2.587801
  N      -6.597546     -2.121517      2.304927
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.001067043537
  N      -3.134269     -3.345703      1.914847
  C      -2.504928     -4.446015      1.172871
  C      -2.235117     -5.619104      2.070207
  N      -3.423008     -5.949499      2.875320
  C      -4.513414     -6.608271      2.135792
  C      -5.719565     -6.663410      3.052530
  N      -5.992617     -5.344208      3.609625
  Mo     -4.359510     -3.969349      3.514504
  N      -3.237757     -4.614141      5.153986
  C      -3.444882     -6.053168      5.330145
  C      -3.015920     -6.772181      4.056454
  H      -4.500628     -6.279902      5.516262
  H      -2.894717     -6.467663      6.189414
  H      -3.450106     -7.781534      3.981378
  H      -1.923684     -6.884426      4.027744
  H      -6.557920     -7.047828      2.450508
  H      -5.545824     -7.436685      3.835912
  H      -4.743955     -6.003327      1.246946
  H      -4.216156     -7.623127      1.806541
  H      -1.527252     -4.157389      0.753275
  H      -3.127501     -4.750110      0.302419
  H      -1.449366     -5.334198      2.783749
  H      -1.882943     -6.499336      1.499574
  C       2.096629      1.014662      2.260511
  C       1.027810      2.064714      2.555634
  C       0.127847      1.700889      3.725288
  O      -0.576908      0.458747      3.489024
  C      -1.774893      0.574149      2.834358
  O      -2.279728      1.632092      2.479049
  N      -2.322177     -0.661416      2.674991
  C      -3.489021     -0.908363      1.843003
  C      -3.276844     -2.165193      0.981290
  C      -4.472653     -2.329953     -0.016635
  C      -4.163387     -1.943413     -1.466973
  C      -3.445139     -0.593741     -1.511420
  C      -2.096012     -0.670905     -0.757512
  C      -1.999768     -1.927187      0.123727
  C     -10.378125     -2.330188     11.360224
  C     -10.166764     -3.485288     10.376464
  C      -8.959624     -3.249194      9.492112
  O      -8.829464     -4.388964      8.605032
  C      -7.802610     -4.319577      7.705627
  O      -7.022684     -3.372702      7.616299
  N      -7.785098     -5.432621      6.924770
  C      -6.808147     -5.603984      5.868449
  C      -7.260165     -5.301072      4.399592
  C      -8.318091     -6.352510      3.988135
  C      -8.900209     -6.174296      2.570735
  C      -8.907525     -4.704403      2.129250
  C      -9.123948     -3.802067      3.339073
  C      -7.991504     -3.935085      4.377933
  C      -3.432914      4.292916      6.294885
  C      -3.564183      2.898381      5.689150
  C      -2.751913      1.879201      6.466635
  O      -2.942596      0.600391      5.822617
  C      -2.181723     -0.427881      6.303488
  O      -1.441985     -0.355894      7.278272
  N      -2.427996     -1.541220      5.544308
  C      -1.603642     -2.730463      5.645564
  C      -2.256468     -4.052955      6.123191
  C      -2.947541     -3.859944      7.495277
  C      -2.013306     -3.517537      8.666274
  C      -0.758045     -4.424110      8.727639
  C      -0.832381     -5.564596      7.711031
  C      -1.007666     -5.005555      6.297152
  H       2.748468      0.860225      3.132410
  H       2.729451      1.317617      1.415884
  H       1.641876      0.047301      2.007905
  H       0.399665      2.235771      1.668813
  H       1.500218      3.030951      2.796205
  H      -0.606217      2.493661      3.921561
  H       0.713501      1.512498      4.635642
  H      -1.717736     -1.465309      2.831636
  H      -3.655176     -0.026576      1.211875
  H      -4.380915     -1.033845      2.467159
  H      -4.830191     -3.369023      0.036190
  H      -5.306414     -1.705578      0.331150
  H      -5.106581     -1.911534     -2.036265
  H      -3.538131     -2.712178     -1.952370
  H      -3.290825     -0.263010     -2.549077
  H      -4.094774      0.162083     -1.039190
  H      -1.946584      0.238929     -0.154843
  H      -1.262954     -0.701398     -1.477119
  H      -1.853254     -2.785915     -0.543616
  H      -1.101814     -1.873906      0.758661
  H     -10.540708     -1.378269     10.831732
  H      -9.508770     -2.201482     12.018868
  H     -11.253149     -2.510937     11.997519
  H     -11.054493     -3.611310      9.739814
  H     -10.029366     -4.431175     10.924774
  H      -8.041688     -3.146357     10.088186
  H      -9.074705     -2.334117      8.890133
  H      -8.500463     -6.132641      7.088317
  H      -6.429799     -6.636046      5.906680
  H      -5.977681     -4.928735      6.106400
  H      -7.942267     -7.378114      4.129492
  H      -9.138513     -6.233180      4.716443
  H      -9.927078     -6.571995      2.564453
  H      -8.341318     -6.776383      1.839820
  H      -7.949768     -4.443853      1.653557
  H      -9.691005     -4.540123      1.373159
  H     -10.091499     -4.057465      3.802920
  H      -9.198618     -2.751571      3.023639
  H      -8.419260     -3.761387      5.372867
  H      -7.264057     -3.145883      4.210668
  H      -4.023549      5.024620      5.725879
  H      -2.385423      4.631186      6.289306
  H      -3.785516      4.312600      7.337938
  H      -4.619828      2.581017      5.683205
  H      -3.225827      2.899449      4.640305
  H      -3.079416      1.807801      7.517018
  H      -1.678499      2.126087      6.463937
  H      -4.324478     -2.174813      5.692244
  H      -0.799338     -2.490205      6.354260
  H      -1.140091     -2.927468      4.662725
  H      -3.717092     -3.077670      7.406872
  H      -3.499568     -4.787168      7.715444
  H      -1.710934     -2.462889      8.593973
  H      -2.591958     -3.608269      9.598865
  H      -0.619153     -4.826080      9.743116
  H       0.143539     -3.827998      8.507510
  H      -1.666884     -6.240187      7.966779
  H       0.083771     -6.176050      7.753004
  H      -1.047150     -5.816530      5.561406
  H      -0.093957     -4.439418      6.049076
  N      -5.069050     -2.385601      5.017445
  H      -5.863219     -2.750081      5.557281
  H      -5.370363     -1.487982      4.624724
  H      -2.783177     -1.314365      4.609757
  N      -5.784934     -2.873673      2.566793
  N      -6.613576     -2.137330      2.284856
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.001868665136
  N      -3.152163     -3.354017      1.900038
  C      -2.522015     -4.444651      1.146197
  C      -2.237448     -5.619756      2.033151
  N      -3.415822     -5.966186      2.844124
  C      -4.504147     -6.634814      2.110887
  C      -5.707299     -6.701872      3.033105
  N      -5.988128     -5.384538      3.593866
  Mo     -4.369651     -3.998750      3.498186
  N      -3.232604     -4.637207      5.129387
  C      -3.418953     -6.078320      5.298227
  C      -2.989481     -6.786027      4.019214
  H      -4.468763     -6.323018      5.490521
  H      -2.856119     -6.488478      6.150939
  H      -3.411964     -7.799741      3.944728
  H      -1.896758     -6.884381      3.982324
  H      -6.546652     -7.092038      2.434666
  H      -5.522284     -7.474940      3.814806
  H      -4.744202     -6.031851      1.223231
  H      -4.199450     -7.647282      1.780405
  H      -1.550512     -4.147734      0.721219
  H      -3.147859     -4.747955      0.278367
  H      -1.451458     -5.331986      2.743818
  H      -1.879788     -6.492124      1.453774
  C       2.057599      0.994564      2.376000
  C       0.989677      2.045029      2.673228
  C       0.073013      1.663518      3.825444
  O      -0.630931      0.425369      3.560213
  C      -1.820974      0.549977      2.887598
  O      -2.320190      1.613203      2.535321
  N      -2.370760     -0.683993      2.711206
  C      -3.527910     -0.920969      1.859543
  C      -3.299253     -2.163273      0.981331
  C      -4.486462     -2.317822     -0.028773
  C      -4.168089     -1.903070     -1.470549
  C      -3.451879     -0.551481     -1.487341
  C      -2.108572     -0.636331     -0.721032
  C      -2.015025     -1.906535      0.140424
  C     -10.175509     -2.050360     11.250077
  C     -10.003549     -3.256994     10.334219
  C      -8.830220     -3.073449      9.391389
  O      -8.734568     -4.258040      8.570535
  C      -7.737619     -4.239768      7.639627
  O      -6.949211     -3.310021      7.489231
  N      -7.744188     -5.388120      6.918830
  C      -6.789366     -5.609103      5.858186
  C      -7.255213     -5.342621      4.388936
  C      -8.301922     -6.417700      4.003118
  C      -8.899044     -6.273402      2.587855
  C      -8.907432     -4.813134      2.114565
  C      -9.137263     -3.885880      3.303561
  C      -8.005391     -3.985390      4.346991
  C      -3.507131      4.264264      6.372402
  C      -3.638858      2.871318      5.762063
  C      -2.822363      1.850420      6.532356
  O      -3.014917      0.574178      5.883570
  C      -2.247408     -0.452673      6.349821
  O      -1.491079     -0.377733      7.308155
  N      -2.487793     -1.557767      5.575212
  C      -1.638394     -2.729249      5.645920
  C      -2.264043     -4.069401      6.104344
  C      -2.953569     -3.909322      7.480584
  C      -2.020913     -3.563180      8.651131
  C      -0.750437     -4.447603      8.695104
  C      -0.809714     -5.576309      7.664128
  C      -1.000089     -5.002507      6.259384
  H       2.698490      0.821379      3.256112
  H       2.703762      1.309385      1.544441
  H       1.599049      0.032860      2.100451
  H       0.372023      2.233148      1.779521
  H       1.463816      3.006646      2.935177
  H      -0.662512      2.454118      4.024604
  H       0.647316      1.458976      4.741826
  H      -1.767794     -1.492040      2.866471
  H      -3.691713     -0.026709      1.241615
  H      -4.428151     -1.065729      2.471605
  H      -4.840552     -3.359161      0.002765
  H      -5.327893     -1.703539      0.322067
  H      -5.109306     -1.860613     -2.039822
  H      -3.540623     -2.662352     -1.968353
  H      -3.287226     -0.203545     -2.518671
  H      -4.109210      0.195165     -1.010418
  H      -1.969062      0.263134     -0.102177
  H      -1.267342     -0.651803     -1.432903
  H      -1.858470     -2.752263     -0.540198
  H      -1.122340     -1.861181      0.783871
  H     -10.362816     -1.135365     10.669704
  H      -9.274756     -1.883879     11.864224
  H     -11.025358     -2.192561     11.931957
  H     -10.921023     -3.418817      9.741750
  H      -9.841439     -4.165635     10.934254
  H      -7.884457     -2.938852      9.944553
  H      -8.970815     -2.197791      8.739861
  H      -8.465569     -6.068958      7.122395
  H      -6.425250     -6.641893      5.923517
  H      -5.946149     -4.939588      6.063866
  H      -7.907334     -7.435290      4.156831
  H      -9.118323     -6.300777      4.737775
  H      -9.928291     -6.668920      2.600941
  H      -8.347433     -6.894916      1.865484
  H      -7.947155     -4.560868      1.641906
  H      -9.685064     -4.668863      1.350178
  H     -10.104963     -4.141727      3.768146
  H      -9.219918     -2.842912      2.968158
  H      -8.438329     -3.801424      5.339866
  H      -7.291479     -3.185482      4.169017
  H      -4.100413      4.997869      5.807266
  H      -2.459383      4.603298      6.364826
  H      -3.856436      4.280100      7.417233
  H      -4.694177      2.551824      5.757906
  H      -3.303059      2.876232      4.712191
  H      -3.144509      1.774700      7.584036
  H      -1.749153      2.098806      6.525478
  H      -4.355362     -2.188048      5.663951
  H      -0.833738     -2.484887      6.351836
  H      -1.180630     -2.899373      4.657400
  H      -3.739988     -3.144631      7.403483
  H      -3.483176     -4.851412      7.690106
  H      -1.737203     -2.503033      8.590381
  H      -2.592236     -3.675203      9.584885
  H      -0.600502     -4.860224      9.703772
  H       0.139405     -3.833100      8.479855
  H      -1.631368     -6.268968      7.914276
  H       0.116244     -6.171756      7.694943
  H      -1.030839     -5.804012      5.511760
  H      -0.097304     -4.417992      6.016010
  N      -5.104323     -2.432700      5.004671
  H      -5.873910     -2.817174      5.566965
  H      -5.442708     -1.548576      4.610732
  H      -2.843943     -1.317882      4.646508
  N      -5.806001     -2.926517      2.537532
  N      -6.641010     -2.207664      2.239829
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.002620341083
  N      -3.157920     -3.353334      1.895057
  C      -2.533754     -4.440615      1.131321
  C      -2.244273     -5.620616      2.010478
  N      -3.418645     -5.975095      2.824388
  C      -4.507309     -6.644741      2.093247
  C      -5.708123     -6.716967      3.018398
  N      -5.988002     -5.402056      3.586989
  Mo     -4.380514     -4.013637      3.486586
  N      -3.236551     -4.651824      5.114817
  C      -3.415571     -6.094157      5.278662
  C      -2.985280     -6.795492      3.996633
  H      -4.463545     -6.348219      5.473302
  H      -2.846751     -6.503044      6.127853
  H      -3.403974     -7.810955      3.920970
  H      -1.892066     -6.888706      3.957266
  H      -6.549333     -7.105045      2.421625
  H      -5.518690     -7.492660      3.796107
  H      -4.751191     -6.040104      1.207763
  H      -4.201329     -7.655920      1.759847
  H      -1.564119     -4.143135      0.701880
  H      -3.164871     -4.738550      0.265506
  H      -1.456878     -5.334745      2.720314
  H      -1.885431     -6.488174      1.424154
  C       2.056699      1.017508      2.388247
  C       0.980883      2.058996      2.686551
  C       0.067014      1.668489      3.836938
  O      -0.631863      0.428500      3.565934
  C      -1.824274      0.551819      2.900768
  O      -2.330305      1.614746      2.563093
  N      -2.371914     -0.683145      2.722192
  C      -3.531632     -0.919233      1.876940
  C      -3.302295     -2.153522      0.986505
  C      -4.486123     -2.296085     -0.027396
  C      -4.159812     -1.871086     -1.465522
  C      -3.440219     -0.520422     -1.470580
  C      -2.101806     -0.611126     -0.696621
  C      -2.014214     -1.889595      0.153836
  C     -10.125455     -1.959523     11.221218
  C      -9.958447     -3.182697     10.322191
  C      -8.782541     -3.020860      9.381691
  O      -8.692122     -4.220747      8.577509
  C      -7.703492     -4.218158      7.638256
  O      -6.919848     -3.286312      7.463431
  N      -7.713788     -5.379173      6.932900
  C      -6.771892     -5.612225      5.858346
  C      -7.251639     -5.360920      4.389344
  C      -8.290995     -6.451414      4.026616
  C      -8.906959     -6.332819      2.616351
  C      -8.904546     -4.885062      2.111502
  C      -9.141918     -3.934797      3.279836
  C      -8.014582     -4.011510      4.330285
  C      -3.503665      4.271283      6.378878
  C      -3.647708      2.870631      5.782358
  C      -2.822653      1.853360      6.544942
  O      -3.027980      0.570728      5.908117
  C      -2.262319     -0.459212      6.370337
  O      -1.500843     -0.385993      7.323176
  N      -2.510591     -1.564822      5.594959
  C      -1.657168     -2.735832      5.656687
  C      -2.280272     -4.082565      6.100717
  C      -2.979848     -3.937932      7.474157
  C      -2.056361     -3.590849      8.651244
  C      -0.779589     -4.466912      8.697161
  C      -0.824067     -5.590124      7.658908
  C      -1.010436     -5.008898      6.256578
  H       2.698765      0.849871      3.267779
  H       2.699763      1.337429      1.556981
  H       1.606495      0.052542      2.112273
  H       0.362310      2.243236      1.793327
  H       1.447039      3.023698      2.950366
  H      -0.671402      2.454811      4.040982
  H       0.642777      1.462246      4.751409
  H      -1.766340     -1.489461      2.862429
  H      -3.702673     -0.019372      1.272537
  H      -4.425428     -1.077223      2.492300
  H      -4.844989     -3.337337     -0.005986
  H      -5.327655     -1.681448      0.324997
  H      -5.099636     -1.820229     -2.036136
  H      -3.534756     -2.629278     -1.969167
  H      -3.267491     -0.167242     -2.498979
  H      -4.100143      0.224994     -0.994528
  H      -1.966222      0.283388     -0.069818
  H      -1.256020     -0.620959     -1.403588
  H      -1.854202     -2.728441     -0.534966
  H      -1.124822     -1.851097      0.802122
  H     -10.300337     -1.051053     10.628834
  H      -9.230109     -1.790502     11.837976
  H     -10.978615     -2.085086     11.898881
  H     -10.871609     -3.347236      9.728465
  H      -9.806548     -4.084522     10.933719
  H      -7.840446     -2.883622      9.935343
  H      -8.914433     -2.153386      8.718498
  H      -8.435978     -6.056579      7.151950
  H      -6.412334     -6.648985      5.929029
  H      -5.920629     -4.946732      6.045071
  H      -7.883764     -7.461341      4.189676
  H      -9.098882     -6.333643      4.769295
  H      -9.940403     -6.713233      2.651742
  H      -8.374529     -6.977358      1.901659
  H      -7.938910     -4.646852      1.643522
  H      -9.674919     -4.754394      1.337406
  H     -10.111656     -4.184667      3.744291
  H      -9.225083     -2.898458      2.924340
  H      -8.453960     -3.819980      5.318267
  H      -7.308576     -3.205480      4.147970
  H      -4.104965      5.000853      5.820401
  H      -2.457119      4.609198      6.349060
  H      -3.833840      4.297857      7.428732
  H      -4.702257      2.552304      5.798346
  H      -3.328537      2.864421      4.728299
  H      -3.128628      1.787417      7.601277
  H      -1.750044      2.099753      6.518971
  H      -4.374477     -2.181531      5.635717
  H      -0.854274     -2.495330      6.365694
  H      -1.196177     -2.895662      4.667797
  H      -3.774171     -3.181626      7.395875
  H      -3.499795     -4.887773      7.674801
  H      -1.779361     -2.528419      8.597148
  H      -2.631651     -3.711364      9.581761
  H      -0.633131     -4.885334      9.704002
  H       0.107424     -3.844755      8.491366
  H      -1.641961     -6.290505      7.900650
  H       0.106354     -6.178731      7.692019
  H      -1.031798     -5.805578      5.503214
  H      -0.110223     -4.416322      6.022387
  N      -5.128917     -2.460426      4.996211
  H      -5.871066     -2.859542      5.585304
  H      -5.503919     -1.592230      4.600162
  H      -2.854673     -1.315729      4.664490
  N      -5.818076     -2.948073      2.514631
  N      -6.652521     -2.232577      2.208954
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.003359517658
  N      -3.159261     -3.348347      1.883294
  C      -2.546476     -4.432390      1.105629
  C      -2.250580     -5.619386      1.973779
  N      -3.417223     -5.979896      2.796448
  C      -4.512690     -6.644648      2.072081
  C      -5.705395     -6.720942      3.006850
  N      -5.978307     -5.410375      3.590304
  Mo     -4.380971     -4.024470      3.470988
  N      -3.225345     -4.664781      5.090135
  C      -3.402202     -6.108587      5.249877
  C      -2.975210     -6.803107      3.963293
  H      -4.449206     -6.368583      5.449969
  H      -2.826097     -6.518317      6.093402
  H      -3.390643     -7.820528      3.885522
  H      -1.881464     -6.891065      3.919138
  H      -6.552298     -7.102718      2.415567
  H      -5.509136     -7.502519      3.776469
  H      -4.763462     -6.034534      1.192181
  H      -4.211371     -7.654597      1.730743
  H      -1.579935     -4.135893      0.668031
  H      -3.187119     -4.722256      0.244396
  H      -1.457180     -5.337829      2.678719
  H      -1.895967     -6.482282      1.377570
  C       2.044030      0.984918      2.406004
  C       0.969468      2.033672      2.690690
  C       0.052447      1.661120      3.845328
  O      -0.653888      0.422020      3.588385
  C      -1.843869      0.548034      2.921942
  O      -2.339964      1.612176      2.569602
  N      -2.396361     -0.685481      2.746375
  C      -3.547529     -0.917555      1.888603
  C      -3.306539     -2.141540      0.986061
  C      -4.482461     -2.281934     -0.035591
  C      -4.145875     -1.848710     -1.470092
  C      -3.432878     -0.495373     -1.464098
  C      -2.102190     -0.580425     -0.677339
  C      -2.015072     -1.863642      0.165452
  C     -10.092688     -1.853671     11.175239
  C      -9.920670     -3.102104     10.310476
  C      -8.754849     -2.952530      9.352220
  O      -8.659161     -4.175919      8.581251
  C      -7.678263     -4.188509      7.635555
  O      -6.903856     -3.251201      7.433350
  N      -7.683330     -5.365574      6.954115
  C      -6.749047     -5.614483      5.871921
  C      -7.236493     -5.373095      4.401888
  C      -8.268245     -6.477330      4.061920
  C      -8.909460     -6.380111      2.659813
  C      -8.896262     -4.944129      2.122307
  C      -9.134004     -3.972218      3.272048
  C      -8.010150     -4.032363      4.327641
  C      -3.542444      4.249413      6.438499
  C      -3.667498      2.860956      5.815487
  C      -2.851121      1.835894      6.578375
  O      -3.034344      0.565601      5.914701
  C      -2.272282     -0.466937      6.376520
  O      -1.538157     -0.410234      7.353688
  N      -2.512635     -1.568446      5.589667
  C      -1.657170     -2.741089      5.657815
  C      -2.281250     -4.093290      6.087511
  C      -2.993300     -3.959755      7.456120
  C      -2.081727     -3.606329      8.640100
  C      -0.797431     -4.471696      8.694427
  C      -0.822478     -5.593707      7.653603
  C      -1.003892     -5.011537      6.250705
  H       2.685647      0.828078      3.286142
  H       2.688205      1.291759      1.570197
  H       1.592435      0.017642      2.144230
  H       0.352179      2.208229      1.796012
  H       1.437478      3.000209      2.941849
  H      -0.682064      2.454662      4.040919
  H       0.626508      1.460635      4.761166
  H      -1.794988     -1.494841      2.888373
  H      -3.715080     -0.012043      1.293826
  H      -4.445208     -1.084730      2.494488
  H      -4.838178     -3.323599     -0.023426
  H      -5.328993     -1.673667      0.313261
  H      -5.080999     -1.793586     -2.048277
  H      -3.517242     -2.602556     -1.974678
  H      -3.250548     -0.140411     -2.489944
  H      -4.102317      0.245344     -0.994747
  H      -1.976321      0.311997     -0.045383
  H      -1.251089     -0.582998     -1.376828
  H      -1.843074     -2.695700     -0.529372
  H      -1.132490     -1.824894      0.822921
  H     -10.283683     -0.962097     10.559106
  H      -9.192498     -1.656700     11.775014
  H     -10.938476     -1.970626     11.866500
  H     -10.838041     -3.293988      9.733265
  H      -9.752671     -3.986664     10.945293
  H      -7.808293     -2.790558      9.889617
  H      -8.901770     -2.103145      8.666892
  H      -8.406879     -6.039255      7.186034
  H      -6.404962     -6.657894      5.949714
  H      -5.885665     -4.961386      6.044839
  H      -7.846746     -7.479663      4.230644
  H      -9.063945     -6.359904      4.817106
  H      -9.947565     -6.740907      2.723396
  H      -8.403129     -7.048920      1.949346
  H      -7.925365     -4.721424      1.652013
  H      -9.665372     -4.823148      1.342552
  H     -10.104533     -4.215159      3.740733
  H      -9.218012     -2.940340      2.897283
  H      -8.456105     -3.837100      5.311720
  H      -7.309415     -3.222330      4.144142
  H      -4.138062      4.983861      5.880098
  H      -2.497048      4.594106      6.436000
  H      -3.891638      4.254951      7.481619
  H      -4.720905      2.536769      5.803239
  H      -3.328002      2.875529      4.768662
  H      -3.177814      1.747912      7.626507
  H      -1.779062      2.089416      6.580973
  H      -4.363938     -2.170234      5.601380
  H      -0.864235     -2.502603      6.378800
  H      -1.180331     -2.894296      4.674378
  H      -3.795583     -3.212116      7.373140
  H      -3.502608     -4.917420      7.649977
  H      -1.812775     -2.541515      8.588832
  H      -2.662667     -3.731980      9.566924
  H      -0.655612     -4.891386      9.701711
  H       0.085691     -3.841244      8.497114
  H      -1.634707     -6.302952      7.888679
  H       0.113808     -6.172820      7.693461
  H      -1.012709     -5.806520      5.495811
  H      -0.107216     -4.410604      6.024599
  N      -5.127093     -2.478605      4.985499
  H      -5.841075     -2.881005      5.606801
  H      -5.532927     -1.626042      4.586902
  H      -2.825575     -1.307137      4.649691
  N      -5.817567     -2.961283      2.494474
  N      -6.650521     -2.243932      2.185406
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.003941450012
  N      -3.168480     -3.349779      1.869960
  C      -2.562646     -4.431724      1.083409
  C      -2.257304     -5.620746      1.946337
  N      -3.416201     -5.986085      2.777868
  C      -4.515165     -6.651102      2.058983
  C      -5.701219     -6.733963      3.000251
  N      -5.972207     -5.428420      3.597662
  Mo     -4.389885     -4.038062      3.456018
  N      -3.224565     -4.670659      5.070323
  C      -3.394842     -6.116308      5.230525
  C      -2.965878     -6.806652      3.942462
  H      -4.439798     -6.382786      5.435216
  H      -2.812360     -6.523413      6.070925
  H      -3.372543     -7.827767      3.864203
  H      -1.871417     -6.884235      3.896438
  H      -6.551468     -7.111589      2.411112
  H      -5.499584     -7.521014      3.761798
  H      -4.772695     -6.038250      1.182780
  H      -4.215107     -7.659584      1.711606
  H      -1.599494     -4.135251      0.637967
  H      -3.210105     -4.718968      0.226667
  H      -1.458996     -5.338363      2.645500
  H      -1.904721     -6.481077      1.344959
  C       2.047276      0.995375      2.396232
  C       0.968772      2.032220      2.703680
  C       0.062483      1.638414      3.858147
  O      -0.643277      0.401513      3.586821
  C      -1.834380      0.534594      2.926001
  O      -2.330319      1.601491      2.587019
  N      -2.395265     -0.695899      2.752205
  C      -3.551871     -0.918936      1.900326
  C      -3.316296     -2.134135      0.984212
  C      -4.493117     -2.262064     -0.036096
  C      -4.156673     -1.813056     -1.462457
  C      -3.443005     -0.460731     -1.439984
  C      -2.112666     -0.551729     -0.655796
  C      -2.026113     -1.845158      0.166825
  C     -10.040902     -1.755654     11.143370
  C      -9.886260     -3.022456     10.298668
  C      -8.732759     -2.895603      9.320775
  O      -8.649446     -4.134768      8.568701
  C      -7.676168     -4.166479      7.617070
  O      -6.897698     -3.235783      7.401668
  N      -7.679286     -5.356920      6.960558
  C      -6.744650     -5.628305      5.885069
  C      -7.228711     -5.401910      4.410518
  C      -8.245953     -6.525706      4.085562
  C      -8.899236     -6.452274      2.687401
  C      -8.872926     -5.027983      2.118749
  C      -9.124343     -4.031763      3.245008
  C      -8.015517     -4.072325      4.317767
  C      -3.538300      4.256134      6.486399
  C      -3.662530      2.871336      5.853635
  C      -2.855040      1.837699      6.614911
  O      -3.035932      0.572202      5.939838
  C      -2.284578     -0.468482      6.401848
  O      -1.557518     -0.422129      7.384243
  N      -2.522589     -1.562861      5.602626
  C      -1.667971     -2.737913      5.665281
  C      -2.293404     -4.095695      6.079120
  C      -3.017214     -3.972102      7.442362
  C      -2.116707     -3.617719      8.634233
  C      -0.828004     -4.476814      8.696816
  C      -0.837680     -5.595899      7.652371
  C      -1.011750     -5.010733      6.249489
  H       2.696519      0.831094      3.268893
  H       2.682113      1.318617      1.560690
  H       1.601038      0.028886      2.123818
  H       0.344599      2.216077      1.816141
  H       1.432347      2.997465      2.966658
  H      -0.672125      2.425940      4.071121
  H       0.643531      1.424956      4.766157
  H      -1.796940     -1.509908      2.879404
  H      -3.718971     -0.007084      1.315928
  H      -4.446121     -1.088353      2.509743
  H      -4.851046     -3.301936     -0.037276
  H      -5.337968     -1.660229      0.318434
  H      -5.091663     -1.745890     -2.041584
  H      -3.530544     -2.560842     -1.975692
  H      -3.260833     -0.095965     -2.459917
  H      -4.112343      0.273290     -0.964612
  H      -1.984830      0.332177     -0.013925
  H      -1.263480     -0.544905     -1.354458
  H      -1.854900     -2.665623     -0.540093
  H      -1.144109     -1.815758      0.824572
  H     -10.235670     -0.873662     10.512292
  H      -9.131008     -1.552474     11.726569
  H     -10.877724     -1.854488     11.849660
  H     -10.812475     -3.220577      9.737709
  H      -9.713125     -3.897145     10.947771
  H      -7.778201     -2.728935      9.842073
  H      -8.884448     -2.057069      8.621617
  H      -8.407663     -6.022288      7.199011
  H      -6.420020     -6.675827      5.978752
  H      -5.870627     -4.988369      6.051968
  H      -7.806392     -7.519601      4.261426
  H      -9.037603     -6.412711      4.847138
  H      -9.942553     -6.797907      2.768005
  H      -8.408678     -7.144174      1.986498
  H      -7.893154     -4.818856      1.659389
  H      -9.630115     -4.920906      1.326123
  H     -10.101170     -4.265468      3.703808
  H      -9.201821     -3.008282      2.850166
  H      -8.478658     -3.876890      5.295042
  H      -7.319188     -3.255599      4.141541
  H      -4.128408      4.995748      5.928951
  H      -2.491982      4.599013      6.493435
  H      -3.894841      4.255891      7.526746
  H      -4.716954      2.550013      5.830734
  H      -3.315074      2.891795      4.809786
  H      -3.191263      1.741780      7.659137
  H      -1.782024      2.088760      6.628588
  H      -4.372595     -2.158762      5.561322
  H      -0.880310     -2.506153      6.394087
  H      -1.182822     -2.881227      4.684414
  H      -3.823598     -3.228652      7.356177
  H      -3.520342     -4.935277      7.628021
  H      -1.852245     -2.551434      8.587192
  H      -2.704351     -3.747936      9.556646
  H      -0.692521     -4.899425      9.704059
  H       0.053634     -3.841022      8.508815
  H      -1.646862     -6.311551      7.879740
  H       0.102500     -6.169036      7.698394
  H      -1.011593     -5.804308      5.493058
  H      -0.116061     -4.405388      6.031078
  N      -5.141302     -2.495112      4.964912
  H      -5.835919     -2.895024      5.612457
  H      -5.572218     -1.659270      4.557531
  H      -2.819059     -1.289061      4.659908
  N      -5.825702     -2.982037      2.471899
  N      -6.657728     -2.266284      2.157476
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.004489781557
  N      -3.180751     -3.346239      1.851469
  C      -2.582381     -4.424035      1.054352
  C      -2.265530     -5.615879      1.909605
  N      -3.414509     -5.984930      2.753562
  C      -4.520305     -6.649402      2.044118
  C      -5.696771     -6.736947      2.996096
  N      -5.963770     -5.436152      3.605402
  Mo     -4.390705     -4.044649      3.445641
  N      -3.208426     -4.674264      5.046506
  C      -3.375767     -6.120958      5.204858
  C      -2.952318     -6.805750      3.912260
  H      -4.418946     -6.389149      5.418238
  H      -2.785600     -6.530939      6.038768
  H      -3.352027     -7.829572      3.833933
  H      -1.857618     -6.874736      3.859781
  H      -6.551911     -7.110946      2.411307
  H      -5.487687     -7.528176      3.750512
  H      -4.785527     -6.036119      1.170489
  H      -4.223944     -7.657660      1.692180
  H      -1.624488     -4.125289      0.598707
  H      -3.238388     -4.709360      0.203305
  H      -1.458978     -5.334344      2.599942
  H      -1.919315     -6.474109      1.301864
  C       2.023473      0.960683      2.429522
  C       0.950523      2.002290      2.745793
  C       0.038997      1.603419      3.896617
  O      -0.675609      0.372992      3.615217
  C      -1.863918      0.518326      2.949736
  O      -2.349744      1.589968      2.607267
  N      -2.434278     -0.708115      2.770914
  C      -3.583072     -0.920795      1.902123
  C      -3.332868     -2.124613      0.975585
  C      -4.501393     -2.248999     -0.057217
  C      -4.154152     -1.789965     -1.479567
  C      -3.446576     -0.434698     -1.444543
  C      -2.122786     -0.523553     -0.645679
  C      -2.036150     -1.821936      0.171527
  C     -10.001965     -1.626344     11.067978
  C      -9.849333     -2.920556     10.269035
  C      -8.702272     -2.820266      9.282782
  O      -8.615811     -4.081130      8.568824
  C      -7.647641     -4.128891      7.611804
  O      -6.882204     -3.194458      7.360677
  N      -7.643864     -5.331850      6.981864
  C      -6.715449     -5.616911      5.901491
  C      -7.213605     -5.414400      4.424639
  C      -8.216806     -6.558552      4.127396
  C      -8.888612     -6.518160      2.737850
  C      -8.856719     -5.111496      2.129647
  C      -9.118695     -4.087569      3.226225
  C      -8.017125     -4.096802      4.309027
  C      -3.556456      4.247121      6.556173
  C      -3.676112      2.868967      5.907873
  C      -2.876363      1.825303      6.664980
  O      -3.050270      0.567573      5.972990
  C      -2.306938     -0.479423      6.433503
  O      -1.584205     -0.440858      7.418758
  N      -2.534293     -1.562869      5.617219
  C      -1.672758     -2.732589      5.669348
  C      -2.288447     -4.099941      6.065046
  C      -3.018610     -3.996271      7.425473
  C      -2.125567     -3.646876      8.624367
  C      -0.830278     -4.495871      8.684394
  C      -0.826142     -5.604074      7.628914
  C      -1.000350     -5.007791      6.231054
  H       2.671981      0.782031      3.301609
  H       2.662083      1.289047      1.596874
  H       1.569815     -0.000578      2.147495
  H       0.328063      2.200152      1.858727
  H       1.420902      2.962241      3.018526
  H      -0.691205      2.394503      4.115057
  H       0.617579      1.376337      4.804112
  H      -1.840117     -1.528227      2.894473
  H      -3.744726     -0.001940      1.323450
  H      -4.485000     -1.096369      2.501380
  H      -4.855683     -3.290012     -0.066974
  H      -5.354238     -1.652233      0.292877
  H      -5.082587     -1.721988     -2.067296
  H      -3.519411     -2.532928     -1.989873
  H      -3.254489     -0.065592     -2.462833
  H      -4.125305      0.295409     -0.974376
  H      -2.006375      0.357401      0.001933
  H      -1.265389     -0.508703     -1.336223
  H      -1.852431     -2.636612     -0.538977
  H      -1.160848     -1.793224      0.839078
  H     -10.199421     -0.769496     10.407075
  H      -9.089584     -1.400519     11.638972
  H     -10.834976     -1.700908     11.779298
  H     -10.778315     -3.141586      9.720855
  H      -9.669866     -3.770474     10.946194
  H      -7.744673     -2.632675      9.791561
  H      -8.860738     -2.006611      8.558213
  H      -8.366584     -5.998126      7.239853
  H      -6.391589     -6.665150      6.012465
  H      -5.835634     -4.977851      6.050780
  H      -7.756436     -7.541420      4.313097
  H      -9.000409     -6.447526      4.897553
  H      -9.935688     -6.849142      2.841838
  H      -8.415245     -7.236098      2.051227
  H      -7.873569     -4.915610      1.675300
  H      -9.606805     -5.027054      1.328113
  H     -10.097106     -4.315752      3.680757
  H      -9.198915     -3.076574      2.806308
  H      -8.489407     -3.896102      5.279323
  H      -7.330411     -3.272209      4.127039
  H      -4.141085      4.993884      6.000635
  H      -2.509608      4.589109      6.576333
  H      -3.923454      4.236244      7.593862
  H      -4.731091      2.549777      5.871805
  H      -3.319219      2.900475      4.866477
  H      -3.223725      1.716240      7.704957
  H      -1.803309      2.076085      6.692173
  H      -4.365144     -2.135910      5.515213
  H      -0.889885     -2.504410      6.404423
  H      -1.182492     -2.859682      4.689498
  H      -3.830135     -3.258050      7.343073
  H      -3.513255     -4.966002      7.598705
  H      -1.868933     -2.578649      8.588078
  H      -2.715547     -3.789997      9.543020
  H      -0.695558     -4.927576      9.687711
  H       0.046990     -3.851170      8.506844
  H      -1.629201     -6.329648      7.846242
  H       0.119285     -6.168674      7.673356
  H      -0.993184     -5.795266      5.468212
  H      -0.108452     -4.394700      6.019912
  N      -5.142199     -2.499134      4.944558
  H      -5.816787     -2.890193      5.619869
  H      -5.597039     -1.681291      4.526837
  H      -2.821174     -1.276624      4.674528
  N      -5.832819     -3.011573      2.453148
  N      -6.669983     -2.309496      2.125430
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.004968713209
  N      -3.185833     -3.344137      1.840110
  C      -2.595958     -4.415672      1.030309
  C      -2.269926     -5.612874      1.875670
  N      -3.412049     -5.988011      2.726393
  C      -4.521436     -6.650462      2.020086
  C      -5.692100     -6.748186      2.978594
  N      -5.955218     -5.454925      3.607836
  Mo     -4.394246     -4.058239      3.434183
  N      -3.200363     -4.687970      5.026518
  C      -3.362771     -6.136826      5.176843
  C      -2.941313     -6.812280      3.878664
  H      -4.404195     -6.408123      5.392405
  H      -2.768768     -6.552091      6.005464
  H      -3.333895     -7.838352      3.795653
  H      -1.846280     -6.873059      3.823360
  H      -6.549791     -7.113375      2.391950
  H      -5.481022     -7.548794      3.722027
  H      -4.792422     -6.032918      1.151397
  H      -4.225686     -7.656110      1.659364
  H      -1.642907     -4.113806      0.566231
  H      -3.261086     -4.696574      0.184088
  H      -1.456714     -5.334549      2.560348
  H      -1.929414     -6.467408      1.260786
  C       2.002988      0.965868      2.431736
  C       0.927540      2.001204      2.757805
  C       0.022867      1.594678      3.911096
  O      -0.690689      0.365214      3.626434
  C      -1.882600      0.512212      2.970616
  O      -2.371520      1.583217      2.636509
  N      -2.451837     -0.713875      2.787477
  C      -3.597526     -0.924640      1.913366
  C      -3.337640     -2.115939      0.975286
  C      -4.500528     -2.231232     -0.066597
  C      -4.145461     -1.762768     -1.482929
  C      -3.439697     -0.406438     -1.434704
  C      -2.120958     -0.498797     -0.626823
  C      -2.036373     -1.803594      0.180961
  C      -9.923935     -1.512851     11.018201
  C      -9.783936     -2.824579     10.246767
  C      -8.648779     -2.748122      9.245394
  O      -8.571722     -4.022520      8.555290
  C      -7.607049     -4.093201      7.597242
  O      -6.833583     -3.172042      7.334171
  N      -7.611746     -5.304862      6.988265
  C      -6.691553     -5.616323      5.911532
  C      -7.199681     -5.438242      4.433641
  C      -8.196195     -6.594042      4.158756
  C      -8.887747     -6.573395      2.777683
  C      -8.838899     -5.181794      2.139909
  C      -9.107194     -4.135996      3.216464
  C      -8.013475     -4.128562      4.307628
  C      -3.574251      4.233872      6.607609
  C      -3.691133      2.862939      5.943934
  C      -2.898911      1.809991      6.695619
  O      -3.066948      0.559997      5.988150
  C      -2.332948     -0.492961      6.450878
  O      -1.626389     -0.465473      7.449007
  N      -2.551467     -1.569141      5.623773
  C      -1.689185     -2.738858      5.679831
  C      -2.299689     -4.112978      6.060844
  C      -3.050101     -4.023440      7.410938
  C      -2.177486     -3.676397      8.625769
  C      -0.876150     -4.514855      8.699189
  C      -0.845893     -5.613978      7.635220
  C      -1.006615     -5.010730      6.238340
  H       2.656677      0.786827      3.299380
  H       2.635433      1.299954      1.596746
  H       1.552363      0.003881      2.148884
  H       0.301074      2.200812      1.874477
  H       1.394942      2.961395      3.033079
  H      -0.707512      2.383241      4.137492
  H       0.605631      1.362927      4.814261
  H      -1.853810     -1.531404      2.895877
  H      -3.765595     -0.002961      1.343510
  H      -4.496936     -1.111020      2.510071
  H      -4.855415     -3.271951     -0.085718
  H      -5.355354     -1.636041      0.283688
  H      -5.068387     -1.694165     -2.079189
  H      -3.503900     -2.501769     -1.991116
  H      -3.242002     -0.031400     -2.450342
  H      -4.121909      0.320917     -0.964465
  H      -2.012294      0.377038      0.029222
  H      -1.258053     -0.475315     -1.311049
  H      -1.848017     -2.612445     -0.534921
  H      -1.164711     -1.780713      0.853753
  H     -10.129423     -0.671706     10.338887
  H      -9.002034     -1.276665     11.572031
  H     -10.747376     -1.567959     11.743505
  H     -10.721145     -3.055361      9.714398
  H      -9.597050     -3.658418     10.941744
  H      -7.683851     -2.552630      9.739539
  H      -8.814500     -1.951106      8.504297
  H      -8.336356     -5.961033      7.258451
  H      -6.376581     -6.663154      6.041703
  H      -5.805666     -4.983579      6.047345
  H      -7.723550     -7.569050      4.347959
  H      -8.968746     -6.483157      4.938112
  H      -9.939237     -6.879085      2.903291
  H      -8.439974     -7.316687      2.101243
  H      -7.849623     -5.001163      1.692273
  H      -9.578990     -5.109548      1.328991
  H     -10.089889     -4.356981      3.670322
  H      -9.184190     -3.130595      2.776894
  H      -8.493425     -3.929745      5.275434
  H      -7.331863     -3.300829      4.124107
  H      -4.154515      4.987116      6.056605
  H      -2.527917      4.574669      6.637787
  H      -3.948638      4.212421      7.642957
  H      -4.746123      2.547333      5.898001
  H      -3.327506      2.905109      4.904546
  H      -3.256117      1.689481      7.731364
  H      -1.826626      2.059529      6.734610
  H      -4.368746     -2.131892      5.479933
  H      -0.915172     -2.513779      6.425581
  H      -1.186662     -2.856811      4.704726
  H      -3.864738     -3.289515      7.320483
  H      -3.540381     -4.997036      7.570825
  H      -1.929040     -2.606470      8.600046
  H      -2.779544     -3.830593      9.534546
  H      -0.752697     -4.953371      9.701158
  H      -0.002079     -3.861462      8.540416
  H      -1.643879     -6.349536      7.835790
  H       0.104625     -6.169182      7.689070
  H      -0.983333     -5.793754      5.471215
  H      -0.117423     -4.389386      6.041632
  N      -5.149105     -2.517510      4.927146
  H      -5.809979     -2.905914      5.619374
  H      -5.626740     -1.717072      4.500851
  H      -2.819273     -1.272533      4.677086
  N      -5.839575     -3.038756      2.435759
  N      -6.679940     -2.340258      2.105052
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.005251132373
  N      -3.192418     -3.339826      1.814357
  C      -2.620903     -4.414793      0.996435
  C      -2.284001     -5.611942      1.837927
  N      -3.413546     -5.978271      2.707356
  C      -4.534547     -6.637419      2.017268
  C      -5.691409     -6.736509      2.991803
  N      -5.941208     -5.448565      3.639474
  Mo     -4.387273     -4.050433      3.425645
  N      -3.175900     -4.674574      5.003226
  C      -3.342464     -6.124061      5.155673
  C      -2.930436     -6.799779      3.854729
  H      -4.383593     -6.387585      5.376710
  H      -2.746218     -6.543941      5.979768
  H      -3.316030     -7.828279      3.773638
  H      -1.835514     -6.852943      3.793247
  H      -6.557468     -7.091822      2.410205
  H      -5.476872     -7.544555      3.726133
  H      -4.815490     -6.019299      1.152384
  H      -4.246652     -7.643690      1.650801
  H      -1.675910     -4.116909      0.514722
  H      -3.301524     -4.696327      0.163390
  H      -1.457039     -5.336119      2.505948
  H      -1.960563     -6.471197      1.220656
  C       2.036447      0.931654      2.398447
  C       0.969897      1.972109      2.739948
  C       0.064068      1.559630      3.891866
  O      -0.660160      0.338583      3.597737
  C      -1.851955      0.501875      2.943254
  O      -2.328117      1.579478      2.609255
  N      -2.442441     -0.717718      2.770818
  C      -3.589794     -0.915607      1.893703
  C      -3.340946     -2.108237      0.954513
  C      -4.508918     -2.210395     -0.083283
  C      -4.153513     -1.745154     -1.499168
  C      -3.435148     -0.393320     -1.452888
  C      -2.114516     -0.497783     -0.651405
  C      -2.038510     -1.803728      0.154768
  C     -10.078168     -1.583807     11.029267
  C      -9.898507     -2.890939     10.254329
  C      -8.742074     -2.786413      9.282605
  O      -8.626906     -4.052925      8.579491
  C      -7.633520     -4.096245      7.646926
  O      -6.862919     -3.163181      7.425101
  N      -7.608470     -5.299141      7.020165
  C      -6.669485     -5.594449      5.954145
  C      -7.178350     -5.435475      4.473642
  C      -8.168675     -6.601217      4.217742
  C      -8.880592     -6.595273      2.846641
  C      -8.818497     -5.217410      2.181515
  C      -9.085864     -4.151587      3.238895
  C      -7.999687     -4.133333      4.338441
  C      -3.519777      4.251909      6.653836
  C      -3.642247      2.893798      5.964766
  C      -2.864435      1.822825      6.703033
  O      -3.032776      0.585254      5.972830
  C      -2.316583     -0.478211      6.437095
  O      -1.626003     -0.463061      7.446589
  N      -2.530364     -1.546811      5.601396
  C      -1.678252     -2.721831      5.665171
  C      -2.289324     -4.096044      6.046344
  C      -3.056440     -4.006412      7.386486
  C      -2.201919     -3.656637      8.613649
  C      -0.898429     -4.488107      8.703094
  C      -0.848352     -5.585880      7.638481
  C      -0.996755     -4.987009      6.238546
  H       2.692082      0.735366      3.262141
  H       2.669358      1.271632      1.564918
  H       1.576522     -0.023768      2.105826
  H       0.343022      2.189046      1.860149
  H       1.446740      2.925106      3.026005
  H      -0.660787      2.351790      4.127399
  H       0.647186      1.313273      4.791724
  H      -1.851998     -1.543840      2.870066
  H      -3.749030      0.007037      1.321016
  H      -4.491587     -1.088162      2.492262
  H      -4.876680     -3.248311     -0.099970
  H      -5.355397     -1.605285      0.272374
  H      -5.075631     -1.671971     -2.096334
  H      -3.515635     -2.489871     -2.005564
  H      -3.239198     -0.018641     -2.468821
  H      -4.108039      0.340491     -0.978500
  H      -1.996374      0.377092      0.004834
  H      -1.252953     -0.479320     -1.338409
  H      -1.861512     -2.615381     -0.560884
  H      -1.163657     -1.789639      0.822788
  H     -10.279408     -0.741477     10.349509
  H      -9.174794     -1.335869     11.604923
  H     -10.916846     -1.654555     11.735386
  H     -10.817375     -3.134068      9.699171
  H      -9.715786     -3.726378     10.948578
  H      -7.793974     -2.579837      9.800722
  H      -8.902047     -1.984646      8.545212
  H      -8.322845     -5.972601      7.275161
  H      -6.339405     -6.636607      6.091690
  H      -5.793900     -4.946740      6.095917
  H      -7.682392     -7.568983      4.405571
  H      -8.930287     -6.494775      5.007018
  H      -9.936125     -6.875959      2.992948
  H      -8.457232     -7.361636      2.179943
  H      -7.825644     -5.052042      1.734298
  H      -9.554781     -5.155422      1.365237
  H     -10.071420     -4.362215      3.692278
  H      -9.157740     -3.153230      2.780012
  H      -8.485055     -3.938019      5.301850
  H      -7.319689     -3.308155      4.153705
  H      -4.090843      5.018941      6.113874
  H      -2.472060      4.585423      6.697036
  H      -3.902063      4.214520      7.685136
  H      -4.699161      2.589023      5.906913
  H      -3.272008      2.951893      4.928850
  H      -3.232534      1.686638      7.732132
  H      -1.791894      2.065325      6.755607
  H      -4.337350     -2.087525      5.418763
  H      -0.907360     -2.498806      6.414721
  H      -1.171303     -2.841829      4.692896
  H      -3.869648     -3.273115      7.285105
  H      -3.548285     -4.979204      7.540803
  H      -1.958489     -2.585828      8.591040
  H      -2.815060     -3.814315      9.513842
  H      -0.785394     -4.926182      9.706096
  H      -0.026419     -3.829698      8.556943
  H      -1.642652     -6.327792      7.828834
  H       0.104820     -6.134320      7.702895
  H      -0.963617     -5.773209      5.474313
  H      -0.108415     -4.363371      6.047353
  N      -5.126127     -2.488322      4.891845
  H      -5.780049     -2.852000      5.601870
  H      -5.614755     -1.705716      4.445736
  H      -2.789586     -1.246702      4.653571
  N      -5.839104     -3.051970      2.424805
  N      -6.686233     -2.358212      2.096874
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.005780729460
  N      -3.194638     -3.340517      1.802275
  C      -2.633955     -4.412553      0.972854
  C      -2.291368     -5.614953      1.805197
  N      -3.415497     -5.985986      2.680417
  C      -4.538885     -6.646834      1.995824
  C      -5.692261     -6.750964      2.974889
  N      -5.934877     -5.467274      3.632540
  Mo     -4.390613     -4.064399      3.413145
  N      -3.170307     -4.689939      4.985634
  C      -3.332344     -6.140608      5.128638
  C      -2.922676     -6.808649      3.823461
  H      -4.373351     -6.408921      5.349077
  H      -2.733389     -6.564052      5.948748
  H      -3.304170     -7.838870      3.741065
  H      -1.827481     -6.856481      3.758176
  H      -6.562657     -7.099949      2.395611
  H      -5.476370     -7.562572      3.704220
  H      -4.825330     -6.028602      1.132953
  H      -4.250056     -7.652036      1.627256
  H      -1.693330     -4.114412      0.482390
  H      -3.324142     -4.689530      0.145899
  H      -1.459553     -5.343397      2.468943
  H      -1.972822     -6.471272      1.180715
  C       2.014145      0.954292      2.405748
  C       0.942093      1.983975      2.755239
  C       0.044352      1.559584      3.906898
  O      -0.674210      0.337509      3.604863
  C      -1.866887      0.499925      2.951591
  O      -2.346159      1.577401      2.623226
  N      -2.458564     -0.720409      2.782803
  C      -3.601705     -0.917955      1.900011
  C      -3.342457     -2.101539      0.952664
  C      -4.503869     -2.194672     -0.093698
  C      -4.142211     -1.712810     -1.502620
  C      -3.430695     -0.359461     -1.436396
  C      -2.115558     -0.468347     -0.626681
  C      -2.037791     -1.783459      0.163415
  C     -10.014048     -1.488615     10.980229
  C      -9.826818     -2.808484     10.227848
  C      -8.676284     -2.714196      9.247575
  O      -8.557389     -3.992545      8.567972
  C      -7.573483     -4.050563      7.624395
  O      -6.814469     -3.116582      7.364689
  N      -7.551071     -5.267538      7.027043
  C      -6.630523     -5.582281      5.951539
  C      -7.163216     -5.452848      4.478238
  C      -8.141217     -6.636309      4.253840
  C      -8.882959     -6.652073      2.896948
  C      -8.818403     -5.289418      2.200035
  C      -9.083798     -4.199932      3.231920
  C      -7.999426     -4.159037      4.332680
  C      -3.517946      4.239589      6.691063
  C      -3.645044      2.887748      5.991324
  C      -2.874609      1.807794      6.726077
  O      -3.042346      0.576509      5.985992
  C      -2.340086     -0.495718      6.455574
  O      -1.665456     -0.491688      7.476697
  N      -2.543959     -1.557424      5.607690
  C      -1.690941     -2.733480      5.677904
  C      -2.303176     -4.111966      6.044529
  C      -3.094341     -4.031515      7.371962
  C      -2.262707     -3.682325      8.614724
  C      -0.956767     -4.509442      8.721986
  C      -0.882865     -5.602789      7.653626
  C      -1.010441     -4.998706      6.253403
  H       2.674377      0.762204      3.265595
  H       2.639099      1.301002      1.571185
  H       1.561695     -0.003517      2.112114
  H       0.311216      2.198940      1.878694
  H       1.411856      2.938957      3.044227
  H      -0.682964      2.345289      4.150132
  H       0.631683      1.311946      4.802848
  H      -1.864271     -1.545670      2.875476
  H      -3.765064      0.008825      1.334619
  H      -4.505400     -1.103341      2.494122
  H      -4.869191     -3.231999     -0.124677
  H      -5.352267     -1.595180      0.265556
  H      -5.061036     -1.639273     -2.104493
  H      -3.497215     -2.448297     -2.012991
  H      -3.230533      0.027677     -2.446623
  H      -4.108766      0.365945     -0.957171
  H      -2.008658      0.398044      0.042870
  H      -1.249636     -0.435095     -1.306541
  H      -1.855120     -2.585641     -0.561380
  H      -1.165456     -1.775032      0.835070
  H     -10.225071     -0.660639     10.285773
  H      -9.110947     -1.223354     11.548428
  H     -10.849423     -1.552364     11.690679
  H     -10.746554     -3.068652      9.681777
  H      -9.633392     -3.629024     10.937479
  H      -7.727075     -2.491117      9.757127
  H      -8.847731     -1.927737      8.495670
  H      -8.257996     -5.938125      7.309274
  H      -6.291871     -6.619354      6.101526
  H      -5.755681     -4.930248      6.065943
  H      -7.632687     -7.596561      4.437416
  H      -8.888765     -6.537953      5.061076
  H      -9.939681     -6.913500      3.071752
  H      -8.483546     -7.440483      2.239704
  H      -7.823089     -5.135755      1.750617
  H      -9.552900     -5.244300      1.379832
  H     -10.068105     -4.393699      3.686795
  H      -9.149606     -3.216707      2.748760
  H      -8.486867     -3.960014      5.295076
  H      -7.326605     -3.328346      4.138490
  H      -4.084295      5.013928      6.155242
  H      -2.468014      4.567461      6.739548
  H      -3.903415      4.195438      7.721070
  H      -4.704178      2.589653      5.928471
  H      -3.271264      2.952211      4.957092
  H      -3.248864      1.665179      7.752341
  H      -1.800764      2.045723      6.786501
  H      -4.356532     -2.091868      5.402462
  H      -0.930343     -2.512870      6.438844
  H      -1.170035     -2.847761      4.711706
  H      -3.910386     -3.303223      7.256839
  H      -3.583848     -5.007632      7.515137
  H      -2.023469     -2.609832      8.599724
  H      -2.890486     -3.846486      9.504240
  H      -0.859187     -4.952246      9.724864
  H      -0.084840     -3.846266      8.594384
  H      -1.677038     -6.349646      7.827482
  H       0.072082     -6.147341      7.731794
  H      -0.962291     -5.781787      5.486120
  H      -0.120738     -4.371385      6.078901
  N      -5.140829     -2.508110      4.878626
  H      -5.785990     -2.877751      5.594042
  H      -5.644008     -1.736172      4.429177
  H      -2.778488     -1.245168      4.655717
  N      -5.847601     -3.082264      2.402487
  N      -6.698418     -2.395050      2.070153
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.006120112521
  N      -3.187807     -3.329717      1.798273
  C      -2.638632     -4.396543      0.955530
  C      -2.293115     -5.606348      1.776041
  N      -3.413051     -5.984137      2.654867
  C      -4.538782     -6.641945      1.970838
  C      -5.690511     -6.755049      2.951886
  N      -5.924108     -5.480181      3.631455
  Mo     -4.389488     -4.071057      3.404643
  N      -3.165218     -4.703167      4.974271
  C      -3.323487     -6.155295      5.103129
  C      -2.911774     -6.810491      3.792909
  H      -4.365054     -6.428517      5.318004
  H      -2.724061     -6.584261      5.920057
  H      -3.286005     -7.843397      3.704920
  H      -1.816226     -6.848826      3.726422
  H      -6.565064     -7.091439      2.372186
  H      -5.475770     -7.576410      3.669460
  H      -4.829314     -6.017201      1.114092
  H      -4.249857     -7.644162      1.594127
  H      -1.701513     -4.097674      0.458382
  H      -3.338004     -4.665418      0.133315
  H      -1.457129     -5.342253      2.438045
  H      -1.979245     -6.456970      1.141632
  C       1.996146      0.952077      2.354065
  C       0.931081      1.988729      2.709133
  C       0.047804      1.576659      3.875867
  O      -0.674989      0.352082      3.594346
  C      -1.878909      0.509847      2.966592
  O      -2.361756      1.584810      2.635942
  N      -2.467145     -0.713310      2.802447
  C      -3.607831     -0.912882      1.917677
  C      -3.339725     -2.085247      0.959661
  C      -4.496896     -2.170880     -0.092631
  C      -4.130384     -1.676487     -1.496177
  C      -3.424166     -0.321979     -1.415922
  C      -2.113032     -0.432835     -0.599230
  C      -2.033351     -1.753881      0.180931
  C      -9.973876     -1.422639     10.937066
  C      -9.775488     -2.754929     10.213363
  C      -8.632978     -2.669430      9.221474
  O      -8.507985     -3.958501      8.568105
  C      -7.533283     -4.025465      7.614918
  O      -6.789172     -3.087630      7.324944
  N      -7.506002     -5.253596      7.040962
  C      -6.597941     -5.575777      5.956487
  C      -7.146918     -5.468468      4.489231
  C      -8.112772     -6.666845      4.288978
  C      -8.874916     -6.703914      2.942104
  C      -8.801170     -5.357429      2.216363
  C      -9.073246     -4.245565      3.224806
  C      -7.998711     -4.184139      4.333812
  C      -3.505514      4.239611      6.705945
  C      -3.644462      2.884065      6.012763
  C      -2.880069      1.802003      6.750010
  O      -3.052843      0.568415      6.012897
  C      -2.364362     -0.509322      6.489829
  O      -1.701552     -0.508871      7.517622
  N      -2.563295     -1.569752      5.636356
  C      -1.709343     -2.746226      5.709765
  C      -2.324006     -4.129637      6.056535
  C      -3.141469     -4.065085      7.369032
  C      -2.336298     -3.722386      8.630349
  C      -1.028114     -4.544378      8.754006
  C      -0.928200     -5.628815      7.678637
  C      -1.032072     -5.013594      6.281750
  H       2.668003      0.767340      3.205237
  H       2.609949      1.287828      1.507163
  H       1.537453     -0.007722      2.076855
  H       0.289079      2.196687      1.840186
  H       1.406284      2.945652      2.982611
  H      -0.675098      2.366126      4.123118
  H       0.646862      1.336827      4.764899
  H      -1.864659     -1.533369      2.879945
  H      -3.778439      0.017423      1.363484
  H      -4.509902     -1.113108      2.507685
  H      -4.861471     -3.207055     -0.135249
  H      -5.346368     -1.575025      0.268939
  H      -5.048162     -1.602334     -2.100045
  H      -3.481553     -2.405103     -2.010957
  H      -3.220128      0.073776     -2.422038
  H      -4.107086      0.397256     -0.934186
  H      -2.014223      0.428499      0.078558
  H      -1.243709     -0.390127     -1.273921
  H      -1.841975     -2.549176     -0.549750
  H      -1.164724     -1.747325      0.857800
  H     -10.200323     -0.614369     10.225337
  H      -9.069416     -1.133917     11.494080
  H     -10.804345     -1.480772     11.653790
  H     -10.697360     -3.037677      9.679899
  H      -9.566206     -3.555821     10.940501
  H      -7.681118     -2.426168      9.719568
  H      -8.820137     -1.900697      8.455017
  H      -8.202291     -5.926395      7.344565
  H      -6.246537     -6.607970      6.111570
  H      -5.727704     -4.916058      6.051403
  H      -7.589135     -7.617268      4.471377
  H      -8.848167     -6.573709      5.106502
  H      -9.933254     -6.943116      3.136886
  H      -8.497293     -7.514035      2.298598
  H      -7.802573     -5.216230      1.771448
  H      -9.527995     -5.328541      1.390224
  H     -10.062033     -4.429950      3.675919
  H      -9.132636     -3.271576      2.722571
  H      -8.496056     -3.985959      5.293692
  H      -7.332971     -3.344836      4.139239
  H      -4.068774      5.015635      6.170004
  H      -2.453756      4.560045      6.746879
  H      -3.886485      4.203696      7.738500
  H      -4.705457      2.594339      5.955978
  H      -3.273206      2.939890      4.976807
  H      -3.254440      1.665594      7.777301
  H      -1.805326      2.034598      6.808244
  H      -4.371134     -2.086206      5.391866
  H      -0.956394     -2.528278      6.478770
  H      -1.179394     -2.854415      4.748303
  H      -3.961389     -3.343419      7.243111
  H      -3.627138     -5.046134      7.494550
  H      -2.102236     -2.648486      8.629726
  H      -2.980055     -3.898635      9.506045
  H      -0.947222     -4.995991      9.754283
  H      -0.157193     -3.875221      8.649409
  H      -1.722123     -6.381184      7.830948
  H       0.027971     -6.169327      7.770653
  H      -0.967145     -5.790232      5.508755
  H      -0.140666     -4.382751      6.129168
  N      -5.149720     -2.515196      4.868999
  H      -5.788900     -2.887358      5.589024
  H      -5.661502     -1.751899      4.414873
  H      -2.784058     -1.252703      4.683332
  N      -5.850880     -3.103824      2.380492
  N      -6.703397     -2.420473      2.045458
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.006456893593
  N      -3.188351     -3.337125      1.770357
  C      -2.661582     -4.407950      0.917653
  C      -2.313646     -5.620840      1.732705
  N      -3.424138     -5.993179      2.627255
  C      -4.557294     -6.651411      1.956642
  C      -5.702479     -6.760313      2.945357
  N      -5.919457     -5.488058      3.633308
  Mo     -4.386713     -4.077583      3.385938
  N      -3.152420     -4.707655      4.949913
  C      -3.312175     -6.160209      5.075404
  C      -2.909222     -6.815161      3.763347
  H      -4.354776     -6.431157      5.292131
  H      -2.710599     -6.591555      5.889050
  H      -3.280182     -7.850050      3.681157
  H      -1.814152     -6.848318      3.687720
  H      -6.585846     -7.088537      2.373722
  H      -5.486230     -7.583915      3.659146
  H      -4.854346     -6.028155      1.101171
  H      -4.273036     -7.655544      1.581532
  H      -1.730225     -4.116066      0.405557
  H      -3.375978     -4.671522      0.107735
  H      -1.468050     -5.363423      2.383706
  H      -2.013420     -6.472880      1.092527
  C       1.993779      0.973513      2.399039
  C       0.921930      1.994295      2.771348
  C       0.037015      1.549280      3.923969
  O      -0.675256      0.325060      3.612488
  C      -1.880987      0.484811      2.988446
  O      -2.374956      1.560879      2.690154
  N      -2.467533     -0.738068      2.810481
  C      -3.605621     -0.926727      1.919130
  C      -3.336662     -2.084625      0.945660
  C      -4.493269     -2.152543     -0.108830
  C      -4.119482     -1.643491     -1.506517
  C      -3.406291     -0.293702     -1.411462
  C      -2.097191     -0.419587     -0.592574
  C      -2.025938     -1.748259      0.176160
  C      -9.967920     -1.385801     10.914899
  C      -9.746030     -2.721034     10.206551
  C      -8.604884     -2.630031      9.212402
  O      -8.466782     -3.922724      8.574296
  C      -7.499484     -3.989538      7.613557
  O      -6.773218     -3.044702      7.300764
  N      -7.461933     -5.225996      7.058929
  C      -6.564785     -5.549334      5.966197
  C      -7.132521     -5.468255      4.507714
  C      -8.087686     -6.678379      4.337989
  C      -8.876819     -6.739962      3.007029
  C      -8.813877     -5.409485      2.249809
  C      -9.077598     -4.276651      3.234875
  C      -7.997180     -4.193804      4.337737
  C      -3.514409      4.226593      6.708802
  C      -3.650282      2.876366      6.007147
  C      -2.892816      1.791044      6.747272
  O      -3.053116      0.563722      5.999196
  C      -2.373873     -0.516058      6.481621
  O      -1.733038     -0.522818      7.523219
  N      -2.561396     -1.573753      5.620822
  C      -1.706520     -2.749503      5.701909
  C      -2.324544     -4.133082      6.043474
  C      -3.154128     -4.068279      7.348542
  C      -2.362470     -3.720235      8.616163
  C      -1.053772     -4.539446      8.751337
  C      -0.942559     -5.627599      7.680150
  C      -1.034174     -5.015462      6.281694
  H       2.662873      0.774401      3.250537
  H       2.608722      1.331964      1.562781
  H       1.542431      0.017776      2.097458
  H       0.282141      2.217348      1.903322
  H       1.390328      2.947306      3.068823
  H      -0.692613      2.325917      4.185095
  H       0.635345      1.296636      4.811149
  H      -1.858614     -1.552630      2.865624
  H      -3.776221      0.012032      1.382831
  H      -4.509642     -1.140619      2.499777
  H      -4.864736     -3.185627     -0.164748
  H      -5.340643     -1.555928      0.257773
  H      -5.036944     -1.558729     -2.108360
  H      -3.474082     -2.369832     -2.029297
  H      -3.196843      0.112609     -2.412655
  H      -4.087400      0.423926     -0.923814
  H      -1.996399      0.435257      0.092484
  H      -1.225028     -0.374871     -1.264445
  H      -1.832704     -2.537349     -0.560800
  H      -1.159604     -1.751145      0.856013
  H     -10.208774     -0.590061     10.194264
  H      -9.069214     -1.075071     11.470424
  H     -10.798708     -1.451629     11.630764
  H     -10.663519     -3.024925      9.676266
  H      -9.523115     -3.509127     10.943170
  H      -7.655883     -2.368635      9.708057
  H      -8.804590     -1.871500      8.439435
  H      -8.143762     -5.904609      7.382354
  H      -6.194910     -6.573352      6.125257
  H      -5.702696     -4.877353      6.041390
  H      -7.548107     -7.618699      4.517444
  H      -8.807177     -6.588966      5.167943
  H      -9.933421     -6.965418      3.229261
  H      -8.516667     -7.567564      2.376521
  H      -7.820573     -5.276363      1.789999
  H      -9.551059     -5.399529      1.431165
  H     -10.064825     -4.451688      3.695507
  H      -9.140110     -3.312268      2.711779
  H      -8.490595     -3.987771      5.294892
  H      -7.339001     -3.352634      4.131043
  H      -4.072393      5.006280      6.171756
  H      -2.462019      4.544068      6.759872
  H      -3.902956      4.185334      7.738613
  H      -4.711572      2.589712      5.940042
  H      -3.270299      2.937100      4.974632
  H      -3.277593      1.646977      7.769633
  H      -1.818916      2.025023      6.819710
  H      -4.377628     -2.064978      5.356159
  H      -0.959233     -2.527654      6.475002
  H      -1.171065     -2.860712      4.744125
  H      -3.977022     -3.352208      7.213823
  H      -3.636982     -5.051735      7.471635
  H      -2.130954     -2.645378      8.616559
  H      -3.013601     -3.897592      9.486300
  H      -0.980240     -4.988446      9.753183
  H      -0.183974     -3.867720      8.652379
  H      -1.737098     -6.380716      7.826795
  H       0.013289     -6.166452      7.782172
  H      -0.960577     -5.793285      5.510179
  H      -0.141334     -4.384767      6.136941
  N      -5.150619     -2.503380      4.835273
  H      -5.788074     -2.869114      5.558404
  H      -5.663646     -1.747580      4.370982
  H      -2.773074     -1.255028      4.667103
  N      -5.857457     -3.137170      2.347865
  N      -6.715898     -2.465864      2.009035
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.007049187668
  N      -3.171258     -3.327097      1.758737
  C      -2.669522     -4.401029      0.895578
  C      -2.325381     -5.620378      1.702349
  N      -3.431122     -5.988563      2.606287
  C      -4.568681     -6.642472      1.939243
  C      -5.711696     -6.751533      2.930038
  N      -5.911151     -5.488106      3.638917
  Mo     -4.377593     -4.072250      3.376569
  N      -3.140104     -4.707786      4.939131
  C      -3.305274     -6.161766      5.054847
  C      -2.908533     -6.812165      3.739746
  H      -4.350414     -6.426577      5.267506
  H      -2.706924     -6.601612      5.866108
  H      -3.277519     -7.848142      3.657583
  H      -1.813808     -6.840970      3.658283
  H      -6.601594     -7.065354      2.360154
  H      -5.498712     -7.584083      3.633632
  H      -4.866715     -6.014974      1.087667
  H      -4.288661     -7.646927      1.561335
  H      -1.742134     -4.117443      0.371122
  H      -3.398763     -4.654144      0.095801
  H      -1.471204     -5.374969      2.346515
  H      -2.040009     -6.471442      1.054574
  C       2.006338      0.946483      2.389589
  C       0.942901      1.986088      2.739946
  C       0.044511      1.568179      3.895794
  O      -0.674318      0.343088      3.602335
  C      -1.877918      0.500733      2.970140
  O      -2.367804      1.575838      2.653714
  N      -2.471814     -0.723260      2.814862
  C      -3.600065     -0.915098      1.911704
  C      -3.322668     -2.073691      0.938987
  C      -4.475486     -2.138075     -0.120531
  C      -4.097942     -1.618363     -1.513663
  C      -3.387944     -0.269285     -1.406342
  C      -2.080133     -0.400968     -0.586407
  C      -2.010244     -1.733374      0.175242
  C     -10.031585     -1.436298     10.929143
  C      -9.768974     -2.761110     10.215328
  C      -8.620212     -2.641917      9.231986
  O      -8.456674     -3.927734      8.589647
  C      -7.491011     -3.976694      7.626758
  O      -6.787444     -3.017437      7.308641
  N      -7.431232     -5.215613      7.078270
  C      -6.536983     -5.525452      5.980922
  C      -7.117170     -5.465326      4.530457
  C      -8.061726     -6.685055      4.382648
  C      -8.880210     -6.761631      3.068752
  C      -8.834617     -5.442571      2.286681
  C      -9.080735     -4.292012      3.256693
  C      -7.993909     -4.198884      4.352573
  C      -3.473243      4.235643      6.688514
  C      -3.627729      2.881854      5.995311
  C      -2.879561      1.793491      6.740125
  O      -3.041965      0.563445      5.995587
  C      -2.382544     -0.521691      6.492654
  O      -1.761903     -0.531865      7.545832
  N      -2.557616     -1.577519      5.627073
  C      -1.705875     -2.753631      5.718242
  C      -2.329139     -4.136696      6.050307
  C      -3.172797     -4.075062      7.345065
  C      -2.398569     -3.725823      8.622446
  C      -1.089780     -4.540867      8.771325
  C      -0.964243     -5.628671      7.701979
  C      -1.040062     -5.015433      6.304076
  H       2.668076      0.750875      3.248423
  H       2.632319      1.285271      1.550558
  H       1.544509     -0.007607      2.099946
  H       0.310397      2.203833      1.864289
  H       1.420899      2.937922      3.024269
  H      -0.682381      2.355125      4.138233
  H       0.635851      1.326965      4.792182
  H      -1.859869     -1.539129      2.880030
  H      -3.765638      0.025419      1.373267
  H      -4.512587     -1.129090      2.481908
  H      -4.845792     -3.170029     -0.186358
  H      -5.323736     -1.543878      0.246237
  H      -5.015934     -1.532973     -2.115707
  H      -3.450024     -2.339300     -2.039934
  H      -3.177143      0.146480     -2.402771
  H      -4.070150      0.442544     -0.912794
  H      -1.980217      0.449374      0.103828
  H      -1.207676     -0.352405     -1.256309
  H      -1.813064     -2.519434     -0.563711
  H      -1.146218     -1.737698      0.857746
  H     -10.285239     -0.641697     10.211148
  H      -9.148833     -1.106686     11.498176
  H     -10.869174     -1.528825     11.634466
  H     -10.672427     -3.083435      9.673162
  H      -9.535504     -3.547932     10.950018
  H      -7.682231     -2.365654      9.739393
  H      -8.828257     -1.880942      8.464190
  H      -8.093996     -5.907615      7.411052
  H      -6.143165     -6.538837      6.137194
  H      -5.689130     -4.835293      6.047209
  H      -7.506558     -7.617733      4.549462
  H      -8.763416     -6.605764      5.227574
  H      -9.932872     -6.975440      3.321310
  H      -8.538003     -7.602560      2.445031
  H      -7.851572     -5.316741      1.800459
  H      -9.590141     -5.445625      1.483610
  H     -10.066088     -4.453146      3.728276
  H      -9.141024     -3.333705      2.717658
  H      -8.483140     -3.990802      5.310948
  H      -7.343514     -3.353573      4.137798
  H      -4.024754      5.018587      6.150181
  H      -2.416885      4.540934      6.732432
  H      -3.856606      4.205022      7.720148
  H      -4.692724      2.608019      5.933942
  H      -3.250849      2.931467      4.961768
  H      -3.266767      1.655839      7.761932
  H      -1.804406      2.022062      6.814733
  H      -4.392219     -2.030627      5.332277
  H      -0.964971     -2.529429      6.496566
  H      -1.164990     -2.868988      4.764759
  H      -3.998019     -3.363792      7.202945
  H      -3.653079     -5.060561      7.461228
  H      -2.170482     -2.650756      8.628849
  H      -3.059332     -3.907905      9.483700
  H      -1.025551     -4.989221      9.773773
  H      -0.222261     -3.865747      8.681763
  H      -1.759054     -6.382634      7.837910
  H      -0.009239     -6.165230      7.815555
  H      -0.952674     -5.790792      5.532071
  H      -0.146960     -4.382979      6.173187
  N      -5.153595     -2.475683      4.802699
  H      -5.800316     -2.836627      5.519544
  H      -5.661811     -1.726962      4.323020
  H      -2.760705     -1.260257      4.671082
  N      -5.858511     -3.165526      2.313570
  N      -6.723573     -2.504414      1.974057
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.007898159532
  N      -3.152027     -3.316778      1.744867
  C      -2.681900     -4.393573      0.869452
  C      -2.341318     -5.620182      1.665775
  N      -3.439825     -5.982552      2.582387
  C      -4.584567     -6.630471      1.921269
  C      -5.722962     -6.737288      2.917383
  N      -5.902182     -5.484540      3.649571
  Mo     -4.366369     -4.065913      3.364903
  N      -3.122729     -4.705183      4.922939
  C      -3.291086     -6.161104      5.030696
  C      -2.907052     -6.808133      3.711061
  H      -4.337087     -6.419271      5.246456
  H      -2.691099     -6.609958      5.836033
  H      -3.275631     -7.844295      3.629850
  H      -1.813179     -6.833895      3.619322
  H      -6.620492     -7.037059      2.350658
  H      -5.511266     -7.579531      3.609480
  H      -4.882278     -5.998629      1.073606
  H      -4.312794     -7.636538      1.540662
  H      -1.759838     -4.120168      0.329845
  H      -3.428321     -4.633471      0.081779
  H      -1.475656     -5.388182      2.299275
  H      -2.075187     -6.470525      1.009706
  C       2.014918      0.936205      2.364042
  C       0.955884      1.977299      2.724350
  C       0.067001      1.561429      3.888291
  O      -0.656676      0.337392      3.601701
  C      -1.863998      0.499816      2.977119
  O      -2.348202      1.576956      2.650632
  N      -2.464621     -0.723266      2.824913
  C      -3.587151     -0.907008      1.912557
  C      -3.307633     -2.061167      0.934244
  C      -4.460915     -2.119809     -0.124045
  C      -4.084791     -1.595150     -1.515771
  C      -3.374247     -0.246981     -1.403676
  C      -2.065439     -0.383099     -0.586389
  C      -1.995779     -1.718048      0.171759
  C     -10.082851     -1.453039     10.940459
  C      -9.786599     -2.771834     10.228153
  C      -8.635334     -2.631756      9.249658
  O      -8.449176     -3.914865      8.608311
  C      -7.491255     -3.949588      7.638103
  O      -6.811027     -2.977785      7.311182
  N      -7.405779     -5.192623      7.100587
  C      -6.511403     -5.494862      6.002470
  C      -7.099972     -5.460713      4.556849
  C      -8.029756     -6.693581      4.430850
  C      -8.867899     -6.794697      3.131321
  C      -8.836448     -5.492366      2.321777
  C      -9.077885     -4.320174      3.268977
  C      -7.992252     -4.207518      4.364306
  C      -3.464378      4.234426      6.682490
  C      -3.619409      2.881348      5.989597
  C      -2.883464      1.791354      6.744134
  O      -3.034151      0.562900      5.995335
  C      -2.392618     -0.526165      6.505754
  O      -1.794570     -0.540994      7.571581
  N      -2.551936     -1.577599      5.633665
  C      -1.702966     -2.754543      5.733763
  C      -2.329708     -4.139326      6.050743
  C      -3.188519     -4.084208      7.333422
  C      -2.431756     -3.741494      8.622730
  C      -1.124968     -4.556606      8.785805
  C      -0.986981     -5.639624      7.714223
  C      -1.043626     -5.019306      6.318580
  H       2.683793      0.739698      3.216339
  H       2.633840      1.274420      1.519723
  H       1.549793     -0.017019      2.078070
  H       0.316213      2.196511      1.854626
  H       1.437955      2.927927      3.004840
  H      -0.657417      2.349427      4.136263
  H       0.665938      1.319869      4.779368
  H      -1.850837     -1.540788      2.887653
  H      -3.746180      0.039705      1.379015
  H      -4.507079     -1.120856      2.474326
  H      -4.834123     -3.151048     -0.195905
  H      -5.307970     -1.524093      0.243532
  H      -5.006458     -1.508067     -2.113716
  H      -3.439139     -2.315407     -2.046301
  H      -3.163245      0.173591     -2.397877
  H      -4.055341      0.463144     -0.905901
  H      -1.962339      0.465957      0.104882
  H      -1.194760     -0.334719     -1.257929
  H      -1.796864     -2.502803     -0.568199
  H      -1.133180     -1.722817      0.855559
  H     -10.349485     -0.663284     10.221580
  H      -9.213482     -1.103818     11.516774
  H     -10.923577     -1.565791     11.638945
  H     -10.678285     -3.113952      9.680054
  H      -9.540812     -3.554115     10.963726
  H      -7.705344     -2.339846      9.761576
  H      -8.853321     -1.871861      8.483779
  H      -8.050502     -5.895944      7.443883
  H      -6.101587     -6.499850      6.164328
  H      -5.672348     -4.791956      6.060543
  H      -7.457022     -7.616143      4.592280
  H      -8.719114     -6.621533      5.285832
  H      -9.917361     -7.002068      3.405451
  H      -8.534533     -7.649074      2.520448
  H      -7.861871     -5.372120      1.818623
  H      -9.602252     -5.516560      1.530891
  H     -10.065024     -4.469217      3.741366
  H      -9.133751     -3.372142      2.712150
  H      -8.483603     -3.997225      5.322334
  H      -7.355612     -3.352082      4.141511
  H      -4.007795      5.018471      6.138018
  H      -2.406801      4.534657      6.735967
  H      -3.855790      4.206330      7.710459
  H      -4.685416      2.613150      5.916516
  H      -3.231904      2.927794      4.960214
  H      -3.284701      1.651842      7.759797
  H      -1.809162      2.020139      6.835648
  H      -4.398539     -1.985665      5.287858
  H      -0.972728     -2.531306      6.522369
  H      -1.151147     -2.869037      4.786610
  H      -4.013551     -3.372684      7.186178
  H      -3.668018     -5.071205      7.438285
  H      -2.203916     -2.667225      8.638848
  H      -3.104172     -3.928712      9.473584
  H      -1.072637     -5.007984      9.787769
  H      -0.257306     -3.880847      8.708432
  H      -1.784492     -6.392337      7.835999
  H      -0.034280     -6.177441      7.839171
  H      -0.944491     -5.790072      5.543862
  H      -0.148695     -4.386683      6.203925
  N      -5.151108     -2.442047      4.756273
  H      -5.803674     -2.791727      5.473699
  H      -5.658645     -1.704900      4.257560
  H      -2.741613     -1.257432      4.675020
  N      -5.858283     -3.204149      2.266746
  N      -6.731532     -2.555058      1.924508
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.008975554218
  N      -3.130587     -3.312164      1.734408
  C      -2.689886     -4.389080      0.847138
  C      -2.354293     -5.623282      1.631921
  N      -3.447129     -5.981818      2.558083
  C      -4.597904     -6.624856      1.900783
  C      -5.732323     -6.730593      2.903008
  N      -5.898092     -5.489847      3.658655
  Mo     -4.357741     -4.070099      3.348521
  N      -3.107165     -4.706344      4.902417
  C      -3.272435     -6.164827      5.006284
  C      -2.906255     -6.810525      3.681451
  H      -4.317201     -6.417482      5.234491
  H      -2.664883     -6.622056      5.801987
  H      -3.278566     -7.844569      3.601509
  H      -1.813602     -6.838037      3.576994
  H      -6.633268     -7.022998      2.335917
  H      -5.518626     -7.582683      3.583090
  H      -4.891601     -5.989421      1.055721
  H      -4.334498     -7.632928      1.518381
  H      -1.771164     -4.125186      0.296317
  H      -3.449216     -4.613490      0.066841
  H      -1.478269     -5.403433      2.256096
  H      -2.105460     -6.472095      0.968443
  C       2.025384      0.944161      2.380745
  C       0.961525      1.979879      2.746640
  C       0.074169      1.556883      3.909773
  O      -0.646924      0.332223      3.619062
  C      -1.853219      0.497234      2.993418
  O      -2.336150      1.574941      2.659205
  N      -2.452500     -0.727161      2.834429
  C      -3.572809     -0.905074      1.919466
  C      -3.290602     -2.053059      0.935399
  C      -4.444527     -2.106120     -0.121057
  C      -4.069669     -1.579756     -1.511861
  C      -3.358150     -0.231898     -1.397602
  C      -2.048759     -0.369706     -0.581437
  C      -1.979097     -1.706875      0.174204
  C     -10.063307     -1.408981     10.949183
  C      -9.757844     -2.732745     10.249719
  C      -8.618886     -2.592750      9.256359
  O      -8.423858     -3.883020      8.628911
  C      -7.486474     -3.918223      7.641863
  O      -6.827875     -2.941474      7.291909
  N      -7.384243     -5.167633      7.119440
  C      -6.492377     -5.476113      6.020640
  C      -7.087494     -5.464731      4.576026
  C      -8.009446     -6.704984      4.465882
  C      -8.864698     -6.823155      3.178842
  C      -8.850183     -5.534337      2.351001
  C      -9.079570     -4.344492      3.284002
  C      -7.988170     -4.220786      4.370586
  C      -3.504874      4.226079      6.671482
  C      -3.647181      2.870488      5.983071
  C      -2.922351      1.783797      6.753374
  O      -3.053545      0.555392      6.001958
  C      -2.417281     -0.532668      6.520454
  O      -1.831817     -0.547631      7.593328
  N      -2.563280     -1.580494      5.645388
  C      -1.711011     -2.754599      5.744791
  C      -2.330262     -4.145970      6.042228
  C      -3.200174     -4.105734      7.314793
  C      -2.456184     -3.774929      8.615209
  C      -1.149027     -4.588617      8.787398
  C      -0.999596     -5.659906      7.706753
  C      -1.042367     -5.024297      6.316082
  H       2.694737      0.744673      3.231922
  H       2.644009      1.290725      1.539101
  H       1.564202     -0.009807      2.088545
  H       0.321001      2.202367      1.878354
  H       1.441095      2.930700      3.032731
  H      -0.654234      2.341865      4.160204
  H       0.673569      1.311661      4.799278
  H      -1.836099     -1.545049      2.896375
  H      -3.729774      0.046322      1.389775
  H      -4.496708     -1.118145      2.478343
  H      -4.819598     -3.137075     -0.197956
  H      -5.292438     -1.509068      0.243944
  H      -4.992398     -1.489098     -2.108260
  H      -3.426478     -2.302113     -2.043015
  H      -3.145393      0.189770     -2.391158
  H      -4.039366      0.478211     -0.899746
  H      -1.942179      0.479230      0.109275
  H      -1.179354     -0.323096     -1.254672
  H      -1.777710     -2.490344     -0.566109
  H      -1.119908     -1.711862      0.861915
  H     -10.347257     -0.630887     10.224048
  H      -9.193780     -1.041260     11.513130
  H     -10.895811     -1.525059     11.656753
  H     -10.649220     -3.094118      9.713663
  H      -9.494233     -3.504153     10.990798
  H      -7.685561     -2.285329      9.752523
  H      -8.852163     -1.842949      8.484836
  H      -8.016805     -5.873919      7.477182
  H      -6.082177     -6.479822      6.197234
  H      -5.650444     -4.773531      6.069949
  H      -7.424597     -7.622820      4.623969
  H      -8.689393     -6.633247      5.330230
  H      -9.908227     -7.034121      3.470307
  H      -8.535795     -7.683096      2.571489
  H      -7.888641     -5.416898      1.825498
  H      -9.630936     -5.574271      1.579310
  H     -10.066218     -4.479321      3.762726
  H      -9.130424     -3.403777      2.714313
  H      -8.474147     -4.002887      5.332860
  H      -7.366502     -3.359229      4.131785
  H      -4.040540      5.005651      6.112848
  H      -2.448379      4.528568      6.742538
  H      -3.912462      4.202073      7.692734
  H      -4.711556      2.599495      5.889493
  H      -3.241407      2.913182      4.960420
  H      -3.342396      1.640881      7.760681
  H      -1.850929      2.019042      6.867119
  H      -4.410134     -1.950793      5.222519
  H      -0.992002     -2.535663      6.545096
  H      -1.147695     -2.857363      4.802423
  H      -4.025136     -3.390858      7.169044
  H      -3.675972     -5.095155      7.406139
  H      -2.230398     -2.701443      8.644050
  H      -3.137684     -3.970579      9.457177
  H      -1.105029     -5.047124      9.787290
  H      -0.281910     -3.911644      8.721826
  H      -1.798246     -6.412765      7.812893
  H      -0.047662     -6.198459      7.838076
  H      -0.931790     -5.785509      5.533923
  H      -0.149188     -4.386389      6.218028
  N      -5.155563     -2.420575      4.690327
  H      -5.813091     -2.757105      5.412118
  H      -5.667499     -1.698138      4.171450
  H      -2.743959     -1.255708      4.685405
  N      -5.858114     -3.271345      2.199890
  N      -6.740901     -2.634783      1.854815
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.009957401048
  N      -3.126727     -3.320044      1.722203
  C      -2.709631     -4.394426      0.821337
  C      -2.372648     -5.635827      1.594906
  N      -3.457177     -5.992824      2.532295
  C      -4.615638     -6.633107      1.884173
  C      -5.744680     -6.738675      2.894721
  N      -5.897680     -5.506941      3.667040
  Mo     -4.358765     -4.090559      3.330036
  N      -3.095454     -4.717338      4.877857
  C      -3.258267     -6.177147      4.979929
  C      -2.908192     -6.822683      3.650833
  H      -4.301390     -6.427615      5.222466
  H      -2.641303     -6.639318      5.765354
  H      -3.284720     -7.855112      3.574029
  H      -1.816541     -6.853677      3.535719
  H      -6.649282     -7.022260      2.328437
  H      -5.531123     -7.599279      3.564052
  H      -4.910670     -5.996584      1.040695
  H      -4.358440     -7.642179      1.500295
  H      -1.796127     -4.135811      0.258726
  H      -3.480578     -4.607641      0.049273
  H      -1.487407     -5.423839      2.208793
  H      -2.137382     -6.483219      0.924714
  C       2.013867      0.977939      2.420416
  C       0.938159      1.998423      2.793559
  C       0.054259      1.557366      3.951112
  O      -0.656352      0.329392      3.647895
  C      -1.860291      0.490751      3.020020
  O      -2.347600      1.566638      2.686930
  N      -2.451804     -0.736700      2.851509
  C      -3.568678     -0.912731      1.932594
  C      -3.281826     -2.050515      0.939809
  C      -4.432458     -2.086517     -0.121018
  C      -4.048215     -1.549259     -1.504405
  C      -3.329990     -0.205724     -1.375821
  C      -2.024599     -0.355611     -0.555240
  C      -1.964611     -1.700128      0.188829
  C     -10.000813     -1.296487     10.913274
  C      -9.700573     -2.634972     10.239481
  C      -8.576942     -2.512788      9.227845
  O      -8.382386     -3.816898      8.626742
  C      -7.465470     -3.866152      7.622568
  O      -6.821835     -2.891957      7.238575
  N      -7.356480     -5.126146      7.128576
  C      -6.471554     -5.455548      6.029990
  C      -7.076867     -5.474783      4.590155
  C      -7.991429     -6.722535      4.508328
  C      -8.864062     -6.864917      3.236482
  C      -8.860284     -5.594575      2.383074
  C      -9.081131     -4.383549      3.289332
  C      -7.985094     -4.239506      4.368852
  C      -3.564895      4.198363      6.691159
  C      -3.691058      2.843558      5.998640
  C      -2.971408      1.757457      6.773884
  O      -3.083422      0.534099      6.012221
  C      -2.446978     -0.554595      6.530820
  O      -1.871237     -0.573177      7.609520
  N      -2.578060     -1.596188      5.647373
  C      -1.717815     -2.764169      5.742820
  C      -2.327884     -4.161590      6.024670
  C      -3.202528     -4.136730      7.294198
  C      -2.463696     -3.812064      8.599578
  C      -1.152590     -4.620194      8.770489
  C      -0.993834     -5.681186      7.680401
  C      -1.034103     -5.032290      6.295581
  H       2.683946      0.779515      3.270244
  H       2.629042      1.338915      1.583531
  H       1.565020      0.020874      2.119414
  H       0.297146      2.221611      1.926849
  H       1.406838      2.951719      3.089543
  H      -0.681476      2.333292      4.207188
  H       0.653900      1.308555      4.838291
  H      -1.831559     -1.551118      2.910002
  H      -3.727492      0.041434      1.408804
  H      -4.493924     -1.130765      2.487804
  H      -4.811729     -3.114256     -0.211249
  H      -5.280619     -1.490123      0.245181
  H      -4.965138     -1.445519     -2.106328
  H      -3.406506     -2.271606     -2.037158
  H      -3.110444      0.222240     -2.365187
  H      -4.010736      0.503693     -0.876636
  H      -1.916570      0.487422      0.142455
  H      -1.151670     -0.307822     -1.224724
  H      -1.760753     -2.478094     -0.556732
  H      -1.111348     -1.715548      0.883613
  H     -10.296943     -0.535787     10.175202
  H      -9.125200     -0.913241     11.456551
  H     -10.822526     -1.399070     11.634595
  H     -10.596797     -3.012535      9.723487
  H      -9.423498     -3.389154     10.992903
  H      -7.637570     -2.190917      9.702170
  H      -8.822915     -1.781866      8.442506
  H      -7.980163     -5.828682      7.509926
  H      -6.062428     -6.456903      6.228820
  H      -5.626156     -4.755043      6.059479
  H      -7.396037     -7.632587      4.672131
  H      -8.661414     -6.642405      5.379949
  H      -9.903161     -7.072455      3.544580
  H      -8.543128     -7.735168      2.640768
  H      -7.905509     -5.482477      1.845439
  H      -9.650687     -5.653507      1.622446
  H     -10.067996     -4.499550      3.771464
  H      -9.126221     -3.457865      2.697301
  H      -8.467885     -4.008071      5.329897
  H      -7.369058     -3.377877      4.114753
  H      -4.097074      4.975220      6.126077
  H      -2.511563      4.507026      6.777634
  H      -3.985659      4.171058      7.706848
  H      -4.751934      2.566092      5.887847
  H      -3.271360      2.890514      4.981844
  H      -3.406301      1.604028      7.773303
  H      -1.904088      2.000412      6.906886
  H      -4.425351     -1.946863      5.166675
  H      -1.007715     -2.548808      6.552228
  H      -1.144811     -2.852502      4.804267
  H      -4.029068     -3.422846      7.151875
  H      -3.672361     -5.129433      7.377942
  H      -2.243609     -2.737410      8.637016
  H      -3.146948     -4.017047      9.437992
  H      -1.109052     -5.085560      9.767056
  H      -0.288477     -3.938587      8.711900
  H      -1.789937     -6.438208      7.776214
  H      -0.039895     -6.216625      7.810752
  H      -0.914609     -5.784086      5.505353
  H      -0.146222     -4.385276      6.208008
  N      -5.166785     -2.428758      4.639070
  H      -5.820539     -2.756467      5.369628
  H      -5.688745     -1.719570      4.110398
  H      -2.745468     -1.263083      4.687381
  N      -5.860045     -3.341547      2.149521
  N      -6.748482     -2.716620      1.797596
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.011002545821
  N      -3.135498     -3.342784      1.712611
  C      -2.718360     -4.411338      0.804657
  C      -2.375066     -5.653947      1.574022
  N      -3.455724     -6.015796      2.513166
  C      -4.615094     -6.664787      1.871984
  C      -5.744363     -6.770890      2.886590
  N      -5.904205     -5.539667      3.658780
  Mo     -4.368510     -4.129690      3.302967
  N      -3.099210     -4.735011      4.853064
  C      -3.248471     -6.193701      4.961791
  C      -2.905634     -6.842534      3.631597
  H      -4.286684     -6.451741      5.223254
  H      -2.617002     -6.650971      5.738612
  H      -3.288080     -7.872301      3.559853
  H      -1.814713     -6.882360      3.512347
  H      -6.643866     -7.058845      2.314843
  H      -5.530719     -7.634434      3.552258
  H      -4.911262     -6.037296      1.022037
  H      -4.353894     -7.674992      1.495015
  H      -1.806480     -4.150365      0.240645
  H      -3.487469     -4.624467      0.030809
  H      -1.489780     -5.437007      2.186214
  H      -2.136914     -6.500558      0.903215
  C       1.979226      1.034797      2.545394
  C       0.882038      2.028666      2.924804
  C      -0.010952      1.546248      4.055568
  O      -0.699267      0.315729      3.709323
  C      -1.892267      0.471251      3.064117
  O      -2.390480      1.544424      2.748223
  N      -2.460908     -0.760490      2.858501
  C      -3.576356     -0.938324      1.938231
  C      -3.279743     -2.063613      0.940725
  C      -4.422196     -2.086323     -0.130400
  C      -4.023528     -1.537876     -1.504254
  C      -3.299006     -0.198297     -1.359454
  C      -2.001780     -0.357719     -0.528661
  C      -1.953443     -1.708009      0.206306
  C      -9.742924     -1.059692     10.851352
  C      -9.504861     -2.432173     10.223404
  C      -8.424589     -2.373961      9.161995
  O      -8.270309     -3.706169      8.607283
  C      -7.390848     -3.804135      7.575118
  O      -6.743883     -2.855165      7.134422
  N      -7.318849     -5.078172      7.112809
  C      -6.458126     -5.458584      6.008095
  C      -7.077225     -5.496640      4.571418
  C      -7.997557     -6.742628      4.510523
  C      -8.880291     -6.891270      3.246720
  C      -8.894795     -5.625006      2.389716
  C      -9.094890     -4.406121      3.285239
  C      -7.979879     -4.255933      4.343340
  C      -3.726448      4.149070      6.740826
  C      -3.818388      2.796598      6.039099
  C      -3.095921      1.712866      6.815434
  O      -3.181492      0.498112      6.038353
  C      -2.514869     -0.581866      6.541495
  O      -1.929982     -0.596870      7.616953
  N      -2.633901     -1.620049      5.652663
  C      -1.749186     -2.771426      5.731292
  C      -2.334329     -4.180660      5.998155
  C      -3.207806     -4.177209      7.271422
  C      -2.464421     -3.860270      8.577747
  C      -1.145935     -4.661590      8.736431
  C      -0.981822     -5.708212      7.631353
  C      -1.029424     -5.040203      6.254642
  H       2.638933      0.826584      3.401560
  H       2.600867      1.427066      1.729717
  H       1.551153      0.076870      2.213203
  H       0.251122      2.262733      2.053789
  H       1.330863      2.982578      3.252750
  H      -0.760960      2.304486      4.318643
  H       0.577525      1.282335      4.944892
  H      -1.836724     -1.566486      2.913979
  H      -3.742862      0.013955      1.417635
  H      -4.498787     -1.166605      2.491255
  H      -4.800015     -3.111679     -0.235322
  H      -5.273975     -1.495479      0.236503
  H      -4.928240     -1.418525     -2.119794
  H      -3.380125     -2.260051     -2.034538
  H      -3.070285      0.233301     -2.345286
  H      -3.981835      0.511216     -0.863415
  H      -1.897195      0.480355      0.176642
  H      -1.122326     -0.308252     -1.190748
  H      -1.743401     -2.481882     -0.542663
  H      -1.110547     -1.733571      0.913708
  H     -10.054662     -0.324415     10.094349
  H      -8.831518     -0.676834     11.335438
  H     -10.531177     -1.108641     11.614672
  H     -10.432233     -2.810672      9.763416
  H      -9.209978     -3.160527     10.995419
  H      -7.458005     -2.051692      9.580470
  H      -8.688752     -1.675455      8.352686
  H      -7.948101     -5.755800      7.529190
  H      -6.070213     -6.465660      6.236175
  H      -5.595570     -4.780667      6.007271
  H      -7.401844     -7.653977      4.685172
  H      -8.664844     -6.645193      5.386750
  H      -9.912208     -7.115196      3.560124
  H      -8.556135     -7.754518      2.644863
  H      -7.950812     -5.508947      1.836776
  H      -9.700226     -5.689799      1.643774
  H     -10.075396     -4.499685      3.781287
  H      -9.136682     -3.492350      2.677873
  H      -8.448181     -3.999238      5.305729
  H      -7.355323     -3.406986      4.066298
  H      -4.259761      4.920429      6.169148
  H      -2.680496      4.474851      6.849278
  H      -4.166360      4.110849      7.748574
  H      -4.871417      2.500516      5.905383
  H      -3.380491      2.856919      5.029997
  H      -3.545943      1.540538      7.805792
  H      -2.035274      1.970228      6.969260
  H      -4.463286     -1.987899      5.114341
  H      -1.045181     -2.559513      6.547400
  H      -1.169356     -2.830033      4.793570
  H      -4.034952     -3.462472      7.136284
  H      -3.671163     -5.172978      7.350484
  H      -2.252476     -2.783177      8.623182
  H      -3.143394     -4.076973      9.417658
  H      -1.096045     -5.137527      9.727870
  H      -0.284719     -3.974591      8.681538
  H      -1.774556     -6.470974      7.719117
  H      -0.023861     -6.240796      7.751844
  H      -0.905918     -5.779369      5.452022
  H      -0.149667     -4.379971      6.173449
  N      -5.201618     -2.476205      4.587841
  H      -5.846335     -2.806602      5.326288
  H      -5.738764     -1.773677      4.064134
  H      -2.801242     -1.279503      4.696051
  N      -5.863033     -3.434931      2.093072
  N      -6.757269     -2.825451      1.729411
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.011630373909
  N      -3.139490     -3.348790      1.694701
  C      -2.742535     -4.415299      0.773711
  C      -2.393604     -5.664920      1.532588
  N      -3.464240     -6.024968      2.483534
  C      -4.632841     -6.669643      1.853797
  C      -5.757104     -6.772447      2.876006
  N      -5.895967     -5.548008      3.663348
  Mo     -4.365033     -4.143067      3.289391
  N      -3.081787     -4.746560      4.829763
  C      -3.235811     -6.205666      4.931429
  C      -2.904268     -6.852601      3.597271
  H      -4.274059     -6.464261      5.197757
  H      -2.599435     -6.666296      5.701334
  H      -3.288386     -7.883165      3.528932
  H      -1.813972     -6.893951      3.471827
  H      -6.664952     -7.041619      2.309876
  H      -5.550427     -7.643689      3.531459
  H      -4.935054     -6.042819      1.005557
  H      -4.376870     -7.680886      1.476116
  H      -1.839411     -4.156170      0.194751
  H      -3.525923     -4.623045      0.013609
  H      -1.500230     -5.456485      2.135331
  H      -2.168111     -6.509458      0.853966
  C       1.964205      1.026698      2.597550
  C       0.865628      2.026757      2.956494
  C      -0.046633      1.550107      4.076497
  O      -0.730671      0.318061      3.725010
  C      -1.916864      0.468674      3.066018
  O      -2.420652      1.539292      2.759083
  N      -2.484440     -0.764865      2.867066
  C      -3.588488     -0.945873      1.933837
  C      -3.277919     -2.062973      0.932052
  C      -4.410731     -2.074025     -0.151014
  C      -4.000167     -1.504674     -1.513686
  C      -3.276636     -0.168703     -1.343694
  C      -1.986761     -0.340955     -0.503663
  C      -1.944589     -1.698344      0.216278
  C      -9.700084     -0.966966     10.796262
  C      -9.451414     -2.349511     10.195976
  C      -8.380398     -2.300596      9.125001
  O      -8.218498     -3.641513      8.598398
  C      -7.347934     -3.751756      7.558923
  O      -6.716684     -2.804870      7.086488
  N      -7.274324     -5.034560      7.125037
  C      -6.427707     -5.429415      6.014829
  C      -7.060746     -5.494786      4.588369
  C      -7.968201     -6.750248      4.561277
  C      -8.866781     -6.929267      3.312082
  C      -8.895501     -5.680373      2.427449
  C      -9.098769     -4.444977      3.297015
  C      -7.979728     -4.265259      4.347934
  C      -3.772656      4.116682      6.783440
  C      -3.854638      2.771537      6.066069
  C      -3.136635      1.682005      6.838603
  O      -3.205304      0.475733      6.046521
  C      -2.541989     -0.606030      6.550137
  O      -1.977818     -0.627615      7.636005
  N      -2.639661     -1.638142      5.648333
  C      -1.745818     -2.783022      5.733658
  C      -2.328237     -4.195946      5.987718
  C      -3.211194     -4.202605      7.256556
  C      -2.479008     -3.885970      8.568723
  C      -1.156937     -4.679629      8.727825
  C      -0.977911     -5.721061      7.619110
  C      -1.020566     -5.046677      6.247498
  H       2.610842      0.819028      3.464774
  H       2.600139      1.412298      1.787707
  H       1.535897      0.070173      2.264606
  H       0.248090      2.259546      2.074701
  H       1.313079      2.980036      3.285429
  H      -0.798923      2.310325      4.326541
  H       0.529001      1.289188      4.976428
  H      -1.857026     -1.568165      2.921534
  H      -3.755016      0.007503      1.418751
  H      -4.515226     -1.187364      2.472477
  H      -4.787643     -3.096280     -0.274245
  H      -5.264319     -1.489156      0.220499
  H      -4.902125     -1.378568     -2.131756
  H      -3.352491     -2.217213     -2.051061
  H      -3.040673      0.277937     -2.320938
  H      -3.962893      0.533160     -0.841808
  H      -1.890011      0.486987      0.214115
  H      -1.101470     -0.281841     -1.156220
  H      -1.726576     -2.464322     -0.538327
  H      -1.107831     -1.731554      0.930761
  H     -10.026196     -0.251749     10.026537
  H      -8.788693     -0.564341     11.264047
  H     -10.481203     -1.007840     11.567416
  H     -10.379024     -2.747006      9.753368
  H      -9.142384     -3.056683     10.981708
  H      -7.414925     -1.958746      9.530312
  H      -8.659442     -1.623596      8.303102
  H      -7.888927     -5.709849      7.567585
  H      -6.025757     -6.427485      6.248571
  H      -5.573991     -4.743897      5.988306
  H      -7.361882     -7.647929      4.741033
  H      -8.620636     -6.648736      5.443223
  H      -9.896480     -7.143913      3.643096
  H      -8.549065     -7.807177      2.728747
  H      -7.954686     -5.570274      1.865444
  H      -9.705639     -5.766000      1.685913
  H     -10.077744     -4.532879      3.800155
  H      -9.148697     -3.543660      2.667610
  H      -8.446039     -3.998458      5.305132
  H      -7.361624     -3.415357      4.056879
  H      -4.302209      4.893930      6.215914
  H      -2.728529      4.442228      6.903528
  H      -4.221815      4.067418      7.787575
  H      -4.905586      2.475965      5.921671
  H      -3.408304      2.843241      5.061341
  H      -3.598079      1.497917      7.822098
  H      -2.079385      1.941062      7.008011
  H      -4.471786     -1.983888      5.084431
  H      -1.051051     -2.567489      6.556372
  H      -1.156182     -2.834742      4.802560
  H      -4.040934     -3.494976      7.114700
  H      -3.670351     -5.201515      7.329212
  H      -2.274760     -2.807115      8.621397
  H      -3.160648     -4.112599      9.403333
  H      -1.109885     -5.161246      9.715654
  H      -0.300640     -3.985338      8.683291
  H      -1.766493     -6.489614      7.696634
  H      -0.018090     -6.247980      7.742174
  H      -0.886157     -5.779581      5.440388
  H      -0.144650     -4.380388      6.177542
  N      -5.206099     -2.482796      4.566063
  H      -5.838504     -2.809889      5.314561
  H      -5.752271     -1.788606      4.042587
  H      -2.787424     -1.290431      4.692126
  N      -5.858533     -3.473070      2.065053
  N      -6.753920     -2.875155      1.689805
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.012100222414
  N      -3.154010     -3.364665      1.677620
  C      -2.764059     -4.436555      0.757842
  C      -2.406967     -5.682513      1.521177
  N      -3.470938     -6.035846      2.481730
  C      -4.641542     -6.687865      1.864016
  C      -5.763021     -6.777796      2.889971
  N      -5.895952     -5.546818      3.667596
  Mo     -4.365891     -4.147167      3.280650
  N      -3.073819     -4.738540      4.816971
  C      -3.228420     -6.196251      4.930242
  C      -2.907764     -6.856039      3.599097
  H      -4.264088     -6.454750      5.208574
  H      -2.584752     -6.649975      5.698007
  H      -3.299060     -7.884985      3.544114
  H      -1.818512     -6.907875      3.468221
  H      -6.674043     -7.044799      2.327918
  H      -5.560190     -7.645406      3.550730
  H      -4.947506     -6.075453      1.006996
  H      -4.384729     -7.703966      1.500295
  H      -1.867816     -4.179179      0.168038
  H      -3.554479     -4.652112      0.008246
  H      -1.510197     -5.470487      2.116810
  H      -2.186002     -6.531470      0.846021
  C       1.948610      0.997432      2.602943
  C       0.849852      1.997112      2.958630
  C      -0.057019      1.527102      4.083702
  O      -0.742946      0.295298      3.737972
  C      -1.929428      0.447186      3.082751
  O      -2.429063      1.519001      2.774281
  N      -2.492381     -0.785485      2.868864
  C      -3.589109     -0.962410      1.926112
  C      -3.271563     -2.073203      0.920883
  C      -4.392283     -2.066061     -0.177201
  C      -3.957317     -1.480484     -1.527138
  C      -3.224064     -0.153745     -1.332204
  C      -1.945634     -0.349403     -0.479185
  C      -1.924892     -1.713828      0.226362
  C      -9.723054     -0.967997     10.803403
  C      -9.471186     -2.351335     10.202783
  C      -8.402282     -2.296546      9.129374
  O      -8.233582     -3.638002      8.603607
  C      -7.358906     -3.742773      7.565652
  O      -6.728830     -2.791290      7.097623
  N      -7.283671     -5.024851      7.128776
  C      -6.434162     -5.415294      6.018718
  C      -7.062943     -5.483820      4.591001
  C      -7.970675     -6.738956      4.573780
  C      -8.871523     -6.926093      3.327634
  C      -8.919205     -5.676355      2.443332
  C      -9.115140     -4.440201      3.312386
  C      -7.981295     -4.253647      4.346403
  C      -3.796441      4.118442      6.820985
  C      -3.874325      2.779975      6.088918
  C      -3.160251      1.681932      6.855698
  O      -3.226609      0.480172      6.054706
  C      -2.551862     -0.599967      6.547177
  O      -1.978285     -0.621708      7.627079
  N      -2.645747     -1.627350      5.638344
  C      -1.740562     -2.764017      5.713632
  C      -2.311284     -4.181180      5.969291
  C      -3.182788     -4.190420      7.246736
  C      -2.439767     -3.873644      8.552815
  C      -1.114092     -4.662587      8.697501
  C      -0.939328     -5.700583      7.585163
  C      -0.996853     -5.022667      6.216926
  H       2.598674      0.801414      3.467625
  H       2.578782      1.375533      1.786989
  H       1.522752      0.037678      2.281749
  H       0.229669      2.220488      2.078123
  H       1.294776      2.953371      3.278021
  H      -0.806457      2.289018      4.335080
  H       0.521409      1.269717      4.981288
  H      -1.864852     -1.588071      2.922479
  H      -3.752364     -0.006595      1.416533
  H      -4.519936     -1.213424      2.452391
  H      -4.773283     -3.084345     -0.318496
  H      -5.247986     -1.482504      0.194673
  H      -4.847991     -1.340810     -2.156340
  H      -3.305593     -2.190571     -2.063269
  H      -2.973069      0.303849     -2.301248
  H      -3.909733      0.548244     -0.828895
  H      -1.852836      0.467942      0.250069
  H      -1.050640     -0.288460     -1.118545
  H      -1.705267     -2.475211     -0.531582
  H      -1.095883     -1.761831      0.948958
  H     -10.053415     -0.252936     10.034483
  H      -8.811470     -0.562787     11.266587
  H     -10.501126     -1.010381     11.578103
  H     -10.398836     -2.750897      9.764473
  H      -9.158413     -3.057521     10.988632
  H      -7.439487     -1.948209      9.533461
  H      -8.686670     -1.622334      8.306521
  H      -7.892656     -5.704925      7.572985
  H      -6.024834     -6.410263      6.247864
  H      -5.587621     -4.722172      5.989460
  H      -7.364822     -7.636069      4.757954
  H      -8.619611     -6.632214      5.457377
  H      -9.897927     -7.152465      3.663026
  H      -8.545518     -7.800552      2.742152
  H      -7.985772     -5.564860      1.870866
  H      -9.735982     -5.766214      1.708770
  H     -10.086952     -4.525615      3.829888
  H      -9.174721     -3.541260      2.677544
  H      -8.433820     -3.973094      5.304648
  H      -7.362289     -3.413100      4.035784
  H      -4.321676      4.904163      6.259028
  H      -2.751338      4.441277      6.950904
  H      -4.253398      4.058423      7.821214
  H      -4.926023      2.486417      5.936873
  H      -3.421960      2.862724      5.087651
  H      -3.627770      1.491415      7.835333
  H      -2.102196      1.937132      7.032073
  H      -4.482409     -1.965531      5.043705
  H      -1.041828     -2.543567      6.531378
  H      -1.156158     -2.807892      4.779772
  H      -4.013053     -3.483230      7.109049
  H      -3.642064     -5.189036      7.322391
  H      -2.239520     -2.794252      8.606494
  H      -3.112532     -4.104989      9.392961
  H      -1.057365     -5.147742      9.682855
  H      -0.261335     -3.964465      8.649122
  H      -1.723924     -6.472439      7.666664
  H       0.023144     -6.223799      7.698169
  H      -0.863468     -5.750952      5.405851
  H      -0.126059     -4.350434      6.143798
  N      -5.217410     -2.479385      4.543312
  H      -5.829585     -2.804042      5.308187
  H      -5.780568     -1.796508      4.023852
  H      -2.798054     -1.274569      4.685318
  N      -5.858684     -3.501774      2.043804
  N      -6.757217     -2.919728      1.656248
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.012541919325
  N      -3.165340     -3.373044      1.649586
  C      -2.791918     -4.449181      0.727283
  C      -2.421882     -5.692205      1.490555
  N      -3.475387     -6.041491      2.464012
  C      -4.650527     -6.697167      1.858834
  C      -5.768329     -6.777079      2.889454
  N      -5.888711     -5.544928      3.669133
  Mo     -4.365637     -4.150492      3.257802
  N      -3.067807     -4.729908      4.793131
  C      -3.218570     -6.187236      4.912632
  C      -2.906090     -6.854472      3.582457
  H      -4.250640     -6.448341      5.201882
  H      -2.565720     -6.634854      5.676926
  H      -3.299697     -7.882677      3.537227
  H      -1.817935     -6.910710      3.445571
  H      -6.684110     -7.033452      2.329415
  H      -5.572943     -7.647545      3.548748
  H      -4.960104     -6.094017      0.996948
  H      -4.395537     -7.716604      1.503147
  H      -1.907823     -4.193570      0.119193
  H      -3.596495     -4.670895     -0.004713
  H      -1.518466     -5.477260      2.074894
  H      -2.208998     -6.543336      0.816081
  C       1.958948      0.966616      2.666770
  C       0.862494      1.973497      3.009762
  C      -0.067958      1.501361      4.116088
  O      -0.754367      0.275430      3.750500
  C      -1.928700      0.436031      3.071870
  O      -2.419911      1.511490      2.760371
  N      -2.496372     -0.793844      2.850978
  C      -3.586155     -0.967238      1.899615
  C      -3.264113     -2.079228      0.895548
  C      -4.374030     -2.057963     -0.213887
  C      -3.922242     -1.458210     -1.550673
  C      -3.177604     -0.140900     -1.334329
  C      -1.906881     -0.359224     -0.477433
  C      -1.907186     -1.729722      0.215521
  C      -9.626160     -0.913641     10.823701
  C      -9.394774     -2.304524     10.231623
  C      -8.340155     -2.265226      9.143616
  O      -8.185115     -3.611235      8.622543
  C      -7.315550     -3.725015      7.580131
  O      -6.676790     -2.779956      7.115018
  N      -7.255995     -5.006022      7.136620
  C      -6.414423     -5.401832      6.021247
  C      -7.053322     -5.477802      4.595160
  C      -7.956939     -6.736469      4.596120
  C      -8.866666     -6.938263      3.359055
  C      -8.928063     -5.697119      2.464832
  C      -9.119852     -4.453077      3.322617
  C      -7.976320     -4.252376      4.343481
  C      -3.905371      4.098182      6.850730
  C      -3.950597      2.770155      6.099488
  C      -3.240486      1.672661      6.869310
  O      -3.282396      0.477734      6.056792
  C      -2.598202     -0.597213      6.548499
  O      -2.037067     -0.621348      7.635078
  N      -2.674353     -1.619276      5.632526
  C      -1.757782     -2.747833      5.709670
  C      -2.316895     -4.171275      5.953500
  C      -3.198556     -4.190486      7.223781
  C      -2.466782     -3.882804      8.538577
  C      -1.139008     -4.667876      8.688738
  C      -0.949944     -5.696069      7.570728
  C      -1.000361     -5.008422      6.206084
  H       2.592747      0.757306      3.542999
  H       2.607552      1.345626      1.864360
  H       1.528536      0.012556      2.330462
  H       0.258644      2.208358      2.118702
  H       1.310374      2.924627      3.343128
  H      -0.817922      2.265754      4.359575
  H       0.493436      1.234172      5.023355
  H      -1.873241     -1.601151      2.911141
  H      -3.742467     -0.009838      1.388644
  H      -4.522534     -1.219291      2.417078
  H      -4.756949     -3.072940     -0.372805
  H      -5.230199     -1.477807      0.159952
  H      -4.805315     -1.304939     -2.189016
  H      -3.270220     -2.166954     -2.088275
  H      -2.917511      0.325477     -2.295889
  H      -3.858109      0.562165     -0.826021
  H      -1.810779      0.450043      0.260879
  H      -1.007177     -0.299999     -1.109703
  H      -1.689986     -2.489709     -0.545002
  H      -1.084689     -1.791650      0.943799
  H      -9.961640     -0.203518     10.052460
  H      -8.703297     -0.512477     11.269133
  H     -10.392391     -0.940693     11.610745
  H     -10.333075     -2.698851      9.810320
  H      -9.076649     -3.005234     11.020075
  H      -7.370316     -1.919299      9.534030
  H      -8.632069     -1.596565      8.318759
  H      -7.860551     -5.684199      7.588229
  H      -6.002209     -6.395910      6.248885
  H      -5.568534     -4.708312      5.980617
  H      -7.344841     -7.631078      4.783252
  H      -8.598631     -6.624809      5.485793
  H      -9.888930     -7.167496      3.703242
  H      -8.539766     -7.815054      2.778900
  H      -7.999277     -5.588998      1.884925
  H      -9.747275     -5.797160      1.735161
  H     -10.086058     -4.533015      3.851372
  H      -9.187253     -3.562696      2.676250
  H      -8.421421     -3.961006      5.302619
  H      -7.358448     -3.416763      4.015470
  H      -4.429681      4.883942      6.289981
  H      -2.868438      4.432282      7.005096
  H      -4.381036      4.018472      7.840417
  H      -4.994829      2.466952      5.923208
  H      -3.478469      2.871266      5.108563
  H      -3.725527      1.469751      7.837893
  H      -2.188691      1.934011      7.067307
  H      -4.496005     -1.942717      4.983600
  H      -1.067191     -2.524963      6.533910
  H      -1.164468     -2.779959      4.780551
  H      -4.027116     -3.480762      7.080526
  H      -3.659732     -5.188558      7.288384
  H      -2.271691     -2.803700      8.602738
  H      -3.145811     -4.123838      9.371312
  H      -1.089227     -5.162003      9.670931
  H      -0.288803     -3.966076      8.654204
  H      -1.731720     -6.471678      7.641111
  H       0.014092     -6.216449      7.688080
  H      -0.858081     -5.730080      5.390692
  H      -0.131423     -4.332382      6.144257
  N      -5.231021     -2.474691      4.501608
  H      -5.825346     -2.793407      5.284156
  H      -5.812712     -1.806780      3.982222
  H      -2.818532     -1.261035      4.679233
  N      -5.854389     -3.532429      2.001962
  N      -6.754910     -2.963035      1.599578
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.012952730944
  N      -3.174964     -3.381367      1.641804
  C      -2.814934     -4.459516      0.717246
  C      -2.431680     -5.699493      1.479137
  N      -3.476803     -6.049607      2.461459
  C      -4.654347     -6.707286      1.862692
  C      -5.773455     -6.779221      2.892773
  N      -5.887264     -5.545593      3.673834
  Mo     -4.364718     -4.157683      3.250329
  N      -3.067733     -4.730642      4.788225
  C      -3.212939     -6.188133      4.909749
  C      -2.903598     -6.857759      3.579992
  H      -4.241102     -6.455092      5.207371
  H      -2.551278     -6.629963      5.670208
  H      -3.298177     -7.885439      3.540226
  H      -1.816146     -6.915729      3.438739
  H      -6.690194     -7.026734      2.330118
  H      -5.587263     -7.652616      3.551363
  H      -4.963153     -6.109745      0.996848
  H      -4.400065     -7.728851      1.512656
  H      -1.942747     -4.203184      0.092692
  H      -3.632678     -4.687092      0.001320
  H      -1.523317     -5.481071      2.055570
  H      -2.223262     -6.550245      0.803726
  C       1.942461      0.968456      2.671924
  C       0.849589      1.977638      3.020178
  C      -0.081231      1.503161      4.124632
  O      -0.766440      0.277869      3.756050
  C      -1.935567      0.437134      3.069039
  O      -2.425918      1.511553      2.753388
  N      -2.499984     -0.793508      2.847106
  C      -3.583451     -0.971693      1.890863
  C      -3.254329     -2.086433      0.889752
  C      -4.350304     -2.056329     -0.233829
  C      -3.880759     -1.447174     -1.560139
  C      -3.128678     -0.137301     -1.326133
  C      -1.867649     -0.373109     -0.459468
  C      -1.887288     -1.746725      0.227952
  C      -9.548561     -0.860873     10.836127
  C      -9.349815     -2.256548     10.240098
  C      -8.308792     -2.233397      9.139483
  O      -8.176754     -3.582271      8.616300
  C      -7.314878     -3.706202      7.567373
  O      -6.670029     -2.768056      7.096874
  N      -7.266926     -4.987476      7.127451
  C      -6.421930     -5.390188      6.019997
  C      -7.058775     -5.473984      4.592380
  C      -7.965716     -6.730916      4.599157
  C      -8.867764     -6.945617      3.360488
  C      -8.943578     -5.705564      2.467996
  C      -9.132709     -4.460400      3.324755
  C      -7.979646     -4.249513      4.332975
  C      -3.980608      4.072584      6.895361
  C      -4.000469      2.756299      6.121188
  C      -3.297629      1.653044      6.888720
  O      -3.322462      0.464376      6.064787
  C      -2.627068     -0.606380      6.551797
  O      -2.066740     -0.628837      7.638023
  N      -2.691422     -1.625419      5.631715
  C      -1.765091     -2.746427      5.705728
  C      -2.315227     -4.172462      5.948482
  C      -3.189550     -4.195292      7.223448
  C      -2.450540     -3.891567      8.535059
  C      -1.119305     -4.672059      8.675715
  C      -0.933285     -5.696416      7.554006
  C      -0.994835     -5.005426      6.191019
  H       2.576359      0.753027      3.546899
  H       2.591747      1.348306      1.870745
  H       1.507718      0.017093      2.330953
  H       0.245602      2.217107      2.130326
  H       1.300074      2.926956      3.356931
  H      -0.831058      2.266962      4.370888
  H       0.479486      1.233499      5.031302
  H      -1.878795     -1.601148      2.917411
  H      -3.736773     -0.015480      1.376886
  H      -4.522214     -1.225870      2.402418
  H      -4.730960     -3.070213     -0.407506
  H      -5.211141     -1.479340      0.136006
  H      -4.755707     -1.284022     -2.208520
  H      -3.227491     -2.155961     -2.096687
  H      -2.856348      0.333396     -2.282727
  H      -3.807651      0.568492     -0.818711
  H      -1.770164      0.431963      0.284026
  H      -0.962104     -0.319128     -1.083919
  H      -1.665893     -2.507105     -0.531273
  H      -1.074955     -1.816977      0.967159
  H      -9.879519     -0.144492     10.069253
  H      -8.613719     -0.476818     11.270190
  H     -10.304510     -0.873451     11.632228
  H     -10.300116     -2.632958      9.830738
  H      -9.034524     -2.963040     11.024321
  H      -7.330987     -1.899501      9.518883
  H      -8.602070     -1.561917      8.317636
  H      -7.868206     -5.663456      7.587522
  H      -6.010793     -6.383088      6.252770
  H      -5.575487     -4.695809      5.974834
  H      -7.358320     -7.624633      4.800618
  H      -8.612095     -6.607492      5.482759
  H      -9.886969     -7.193119      3.700224
  H      -8.524161     -7.814752      2.780710
  H      -8.019990     -5.593761      1.880587
  H      -9.765641     -5.811211      1.744050
  H     -10.092605     -4.543841      3.864022
  H      -9.211344     -3.572879      2.678048
  H      -8.417187     -3.944810      5.293568
  H      -7.361004     -3.418848      3.990719
  H      -4.499446      4.864634      6.338022
  H      -2.948970      4.411691      7.077171
  H      -4.476211      3.971789      7.872573
  H      -5.039033      2.447963      5.919750
  H      -3.509453      2.877621      5.142733
  H      -3.798429      1.438616      7.845915
  H      -2.249976      1.915572      7.106818
  H      -4.520216     -1.939200      4.960118
  H      -1.074297     -2.519363      6.528564
  H      -1.171847     -2.772224      4.775916
  H      -4.016768     -3.482485      7.085310
  H      -3.652875     -5.192040      7.286986
  H      -2.259319     -2.812320      8.603428
  H      -3.124016     -4.138475      9.370612
  H      -1.062706     -5.169564      9.655978
  H      -0.272029     -3.967172      8.639045
  H      -1.711950     -6.474630      7.628346
  H       0.033037     -6.213900      7.664485
  H      -0.855118     -5.723808      5.371997
  H      -0.128744     -4.325640      6.126574
  N      -5.252188     -2.480534      4.483260
  H      -5.836233     -2.799962      5.274908
  H      -5.843304     -1.818287      3.966040
  H      -2.836969     -1.266774      4.679667
  N      -5.845505     -3.563608      1.971033
  N      -6.746309     -3.014064      1.541858
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.013303702770
  N      -3.177649     -3.386679      1.624356
  C      -2.838817     -4.468314      0.696315
  C      -2.443720     -5.706123      1.456478
  N      -3.479522     -6.054956      2.450948
  C      -4.659380     -6.713732      1.857619
  C      -5.780407     -6.779977      2.885696
  N      -5.884899     -5.548431      3.673282
  Mo     -4.362346     -4.163186      3.237152
  N      -3.066175     -4.726986      4.779733
  C      -3.206796     -6.186663      4.899295
  C      -2.897625     -6.855850      3.569519
  H      -4.233608     -6.456232      5.199896
  H      -2.541216     -6.626592      5.657344
  H      -3.285660     -7.886058      3.533325
  H      -1.810311     -6.905113      3.423084
  H      -6.697731     -7.017505      2.319927
  H      -5.602947     -7.656608      3.542490
  H      -4.966369     -6.117218      0.990496
  H      -4.407063     -7.736792      1.510450
  H      -1.980248     -4.215015      0.051341
  H      -3.672864     -4.698058     -0.000633
  H      -1.527936     -5.487221      2.021791
  H      -2.244115     -6.557497      0.779282
  C       1.944419      0.960071      2.665817
  C       0.853188      1.966668      3.026146
  C      -0.071730      1.486266      4.132791
  O      -0.758192      0.262151      3.763456
  C      -1.927422      0.425242      3.077933
  O      -2.412097      1.501760      2.756422
  N      -2.495343     -0.804050      2.852415
  C      -3.570951     -0.975195      1.885149
  C      -3.239759     -2.087714      0.880313
  C      -4.326469     -2.041232     -0.250803
  C      -3.843207     -1.422631     -1.567761
  C      -3.081197     -0.121587     -1.317194
  C      -1.826996     -0.377766     -0.446237
  C      -1.864967     -1.756060      0.233031
  C      -9.483704     -0.835309     10.854025
  C      -9.293797     -2.229823     10.254232
  C      -8.266435     -2.208454      9.139690
  O      -8.144168     -3.556367      8.616024
  C      -7.290536     -3.685622      7.561149
  O      -6.651897     -2.749961      7.078797
  N      -7.250750     -4.967160      7.122403
  C      -6.410178     -5.375461      6.015446
  C      -7.057009     -5.473509      4.593442
  C      -7.960951     -6.732056      4.615427
  C      -8.876285     -6.960308      3.388101
  C      -8.974392     -5.726736      2.486431
  C      -9.149313     -4.474940      3.336747
  C      -7.981231     -4.253113      4.324731
  C      -4.051756      4.058133      6.921025
  C      -4.048498      2.750275      6.130979
  C      -3.354390      1.644348      6.900713
  O      -3.359936      0.460974      6.068516
  C      -2.668216     -0.610885      6.560639
  O      -2.121168     -0.636355      7.653767
  N      -2.714435     -1.623892      5.634674
  C      -1.783304     -2.739722      5.711052
  C      -2.324933     -4.169239      5.947282
  C      -3.203677     -4.203470      7.217616
  C      -2.473384     -3.901132      8.534183
  C      -1.135006     -4.668437      8.678021
  C      -0.935976     -5.686934      7.553764
  C      -0.998845     -4.992029      6.192420
  H       2.583058      0.740376      3.535241
  H       2.588524      1.344170      1.862980
  H       1.508697      0.010936      2.321734
  H       0.244820      2.210965      2.141282
  H       1.305024      2.913833      3.366208
  H      -0.821439      2.248247      4.386325
  H       0.493515      1.213841      5.035387
  H      -1.875736     -1.612666      2.927152
  H      -3.716038     -0.014473      1.375216
  H      -4.516064     -1.228555      2.387533
  H      -4.709357     -3.052360     -0.439670
  H      -5.188815     -1.464184      0.117076
  H      -4.712758     -1.247763     -2.221207
  H      -3.192726     -2.132652     -2.106844
  H      -2.798858      0.354865     -2.268073
  H      -3.755699      0.586641     -0.807186
  H      -1.723111      0.422194      0.302235
  H      -0.918519     -0.330417     -1.067075
  H      -1.641047     -2.513954     -0.527957
  H      -1.060905     -1.836844      0.980249
  H      -9.824771     -0.117846     10.091781
  H      -8.542952     -0.452053     11.277275
  H     -10.230651     -0.849655     11.659650
  H     -10.250397     -2.604253      9.856490
  H      -8.968974     -2.937369     11.034022
  H      -7.283023     -1.875701      9.506893
  H      -8.570573     -1.535496      8.322951
  H      -7.842468     -5.641726      7.594348
  H      -5.995417     -6.365285      6.251913
  H      -5.564331     -4.682317      5.961755
  H      -7.348994     -7.624186      4.817883
  H      -8.600064     -6.603695      5.505266
  H      -9.888286     -7.213048      3.743973
  H      -8.532418     -7.830455      2.809342
  H      -8.062580     -5.617698      1.876235
  H      -9.811435     -5.838781      1.779519
  H     -10.097741     -4.557730      3.894678
  H      -9.244029     -3.592223      2.686004
  H      -8.405487     -3.934939      5.287040
  H      -7.367746     -3.427625      3.963280
  H      -4.565540      4.852920      6.363712
  H      -3.026590      4.401997      7.126495
  H      -4.564722      3.941784      7.887325
  H      -5.080789      2.438477      5.906351
  H      -3.539655      2.885758      5.164037
  H      -3.870738      1.420997      7.847179
  H      -2.312390      1.909800      7.139070
  H      -4.542078     -1.925773      4.927928
  H      -1.095986     -2.509469      6.536251
  H      -1.187327     -2.761144      4.782780
  H      -4.035173     -3.495457      7.080571
  H      -3.661078     -5.202988      7.273881
  H      -2.293648     -2.820814      8.610777
  H      -3.148239     -4.160064      9.364835
  H      -1.077034     -5.168250      9.656989
  H      -0.294981     -3.955118      8.646679
  H      -1.707657     -6.472252      7.623683
  H       0.034715     -6.195449      7.667056
  H      -0.849109     -5.705576      5.371239
  H      -0.138328     -4.304822      6.134499
  N      -5.267729     -2.473854      4.449007
  H      -5.856515     -2.787974      5.240131
  H      -5.856280     -1.817891      3.921203
  H      -2.856519     -1.264001      4.682710
  N      -5.836586     -3.596079      1.934459
  N      -6.737811     -3.070800      1.477577
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.013742668374
  N      -3.183803     -3.391584      1.612675
  C      -2.860361     -4.480638      0.686821
  C      -2.455423     -5.714878      1.448460
  N      -3.484427     -6.060782      2.453764
  C      -4.667566     -6.719767      1.867228
  C      -5.790998     -6.773939      2.892433
  N      -5.887752     -5.538601      3.674509
  Mo     -4.358903     -4.163097      3.232837
  N      -3.066755     -4.725297      4.781053
  C      -3.204790     -6.186554      4.900215
  C      -2.895951     -6.855568      3.571800
  H      -4.230042     -6.458457      5.204760
  H      -2.535523     -6.624676      5.656060
  H      -3.279240     -7.888166      3.538711
  H      -1.808630     -6.897528      3.420519
  H      -6.707735     -7.004196      2.323331
  H      -5.624243     -7.648823      3.554803
  H      -4.971335     -6.125909      0.997117
  H      -4.419037     -7.745264      1.525215
  H      -2.014858     -4.231071      0.022512
  H      -3.708137     -4.715629      0.007301
  H      -1.533465     -5.493499      2.003657
  H      -2.262725     -6.569103      0.772359
  C       1.944253      0.967499      2.667604
  C       0.851081      1.970495      3.032053
  C      -0.074960      1.484601      4.136371
  O      -0.758301      0.260015      3.764905
  C      -1.922799      0.422579      3.071739
  O      -2.407050      1.498168      2.748383
  N      -2.490458     -0.806140      2.845757
  C      -3.559421     -0.977254      1.871737
  C      -3.226074     -2.092311      0.869438
  C      -4.302289     -2.035231     -0.269269
  C      -3.806243     -1.412147     -1.579986
  C      -3.034342     -0.119211     -1.317998
  C      -1.787420     -0.392678     -0.442219
  C      -1.844084     -1.772601      0.234830
  C      -9.435778     -0.820227     10.891615
  C      -9.262744     -2.210296     10.280216
  C      -8.249571     -2.187142      9.151832
  O      -8.141476     -3.530842      8.619310
  C      -7.295376     -3.658739      7.557391
  O      -6.657203     -2.722739      7.074080
  N      -7.261312     -4.938617      7.113840
  C      -6.415675     -5.348102      6.010803
  C      -7.063019     -5.456908      4.590420
  C      -7.969887     -6.712501      4.621098
  C      -8.878465     -6.958798      3.393439
  C      -8.991219     -5.728328      2.491347
  C      -9.166884     -4.475569      3.342456
  C      -7.984866     -4.237472      4.309576
  C      -4.141666      4.028076      6.939288
  C      -4.090212      2.734020      6.128182
  C      -3.408873      1.625947      6.906111
  O      -3.379969      0.452300      6.062103
  C      -2.688981     -0.618676      6.560968
  O      -2.158755     -0.647526      7.663497
  N      -2.713540     -1.624900      5.629800
  C      -1.781472     -2.739095      5.712158
  C      -2.320561     -4.170421      5.945490
  C      -3.194066     -4.212857      7.218526
  C      -2.459349     -3.918354      8.534460
  C      -1.115973     -4.679458      8.669380
  C      -0.919032     -5.692116      7.539575
  C      -0.990602     -4.991100      6.181685
  H       2.581444      0.743210      3.536192
  H       2.589237      1.356811      1.867275
  H       1.510625      0.020843      2.317442
  H       0.244094      2.219006      2.147979
  H       1.301254      2.915515      3.377677
  H      -0.827322      2.244188      4.390275
  H       0.488977      1.211647      5.039543
  H      -1.873550     -1.614846      2.933443
  H      -3.699708     -0.016449      1.361120
  H      -4.507129     -1.228007      2.369951
  H      -4.683511     -3.045108     -0.469274
  H      -5.167730     -1.459062      0.093364
  H      -4.668840     -1.227620     -2.240084
  H      -3.158807     -2.125437     -2.118853
  H      -2.742174      0.358337     -2.265277
  H      -3.703788      0.593758     -0.808519
  H      -1.675477      0.404822      0.307965
  H      -0.877093     -0.356187     -1.061031
  H      -1.617449     -2.530549     -0.525803
  H      -1.048773     -1.860749      0.990633
  H      -9.780962     -0.094936     10.138860
  H      -8.487499     -0.445675     11.306601
  H     -10.174811     -0.837851     11.704901
  H     -10.227399     -2.575623      9.892497
  H      -8.932304     -2.926316     11.049823
  H      -7.258712     -1.861268      9.506281
  H      -8.562161     -1.505983      8.345035
  H      -7.845190     -5.614811      7.593230
  H      -5.998485     -6.336509      6.252972
  H      -5.569933     -4.655678      5.956057
  H      -7.364156     -7.603349      4.843035
  H      -8.616215     -6.567049      5.502567
  H      -9.885818     -7.229490      3.748107
  H      -8.518060     -7.822471      2.815680
  H      -8.086091     -5.615059      1.873611
  H      -9.832875     -5.847635      1.792982
  H     -10.104455     -4.574277      3.917819
  H      -9.287274     -3.592393      2.697163
  H      -8.395588     -3.900693      5.271746
  H      -7.374615     -3.419284      3.925217
  H      -4.646681      4.824588      6.375857
  H      -3.130707      4.382983      7.188504
  H      -4.688499      3.886377      7.884640
  H      -5.108904      2.412308      5.861453
  H      -3.549082      2.893580      5.181881
  H      -3.951892      1.387495      7.834930
  H      -2.377472      1.897770      7.178784
  H      -4.554440     -1.913745      4.912393
  H      -1.097571     -2.508336      6.540653
  H      -1.181057     -2.759200      4.786392
  H      -4.026539     -3.503893      7.091849
  H      -3.651517     -5.212929      7.269859
  H      -2.284999     -2.837458      8.619484
  H      -3.130269     -4.187242      9.365312
  H      -1.050681     -5.182562      9.645933
  H      -0.278939     -3.962106      8.636450
  H      -1.687454     -6.481193      7.611007
  H       0.054839     -6.196737      7.646529
  H      -0.841757     -5.700285      5.357000
  H      -0.132197     -4.300885      6.123730
  N      -5.277026     -2.468156      4.437250
  H      -5.863684     -2.780202      5.229313
  H      -5.865964     -1.818083      3.904743
  H      -2.846465     -1.262125      4.676375
  N      -5.823728     -3.613437      1.911027
  N      -6.722517     -3.124606      1.409602
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.014110873838
  N      -3.187294     -3.392941      1.599127
  C      -2.882385     -4.484930      0.670497
  C      -2.470038     -5.719380      1.428725
  N      -3.490189     -6.064098      2.445232
  C      -4.674677     -6.728768      1.867443
  C      -5.799070     -6.776004      2.892334
  N      -5.890716     -5.538154      3.669723
  Mo     -4.358539     -4.166406      3.224604
  N      -3.066467     -4.723348      4.776801
  C      -3.198241     -6.186666      4.891697
  C      -2.889360     -6.852377      3.561948
  H      -4.222591     -6.462127      5.196840
  H      -2.527093     -6.625315      5.645384
  H      -3.262673     -7.889086      3.530481
  H      -1.802357     -6.881980      3.405939
  H      -6.715906     -7.004180      2.322186
  H      -5.636546     -7.648064      3.559752
  H      -4.979996     -6.139887      0.994623
  H      -4.425851     -7.755943      1.531357
  H      -2.048628     -4.238180     -0.009520
  H      -3.741715     -4.719136      0.005334
  H      -1.542276     -5.498063      1.973237
  H      -2.285369     -6.574945      0.751822
  C       1.963929      0.945480      2.654947
  C       0.879499      1.953284      3.035316
  C      -0.043546      1.462834      4.140222
  O      -0.733428      0.242198      3.764234
  C      -1.898592      0.411669      3.073597
  O      -2.379174      1.490422      2.753945
  N      -2.472686     -0.815000      2.846908
  C      -3.541938     -0.978906      1.871990
  C      -3.214742     -2.089782      0.864589
  C      -4.286562     -2.012932     -0.275892
  C      -3.781395     -1.379004     -1.578330
  C      -2.994537     -0.098274     -1.301279
  C      -1.751639     -0.396252     -0.428083
  C      -1.826930     -1.780750      0.238229
  C      -9.419315     -0.821387     10.924650
  C      -9.246992     -2.202764     10.292586
  C      -8.239099     -2.166566      9.159847
  O      -8.133739     -3.504550      8.614566
  C      -7.297657     -3.626273      7.543900
  O      -6.671859     -2.685736      7.051275
  N      -7.256268     -4.908180      7.106632
  C      -6.410027     -5.318627      6.002963
  C      -7.062057     -5.448109      4.589951
  C      -7.964001     -6.705119      4.642639
  C      -8.881313     -6.972230      3.425552
  C      -9.015244     -5.750241      2.513539
  C      -9.187951     -4.491745      3.356996
  C      -7.989406     -4.232679      4.297708
  C      -4.211672      4.009943      6.950007
  C      -4.137642      2.722932      6.128238
  C      -3.462452      1.612460      6.907502
  O      -3.414814      0.445681      6.056056
  C      -2.718178     -0.620058      6.554106
  O      -2.195976     -0.647771      7.660571
  N      -2.731962     -1.625289      5.622641
  C      -1.793477     -2.732440      5.705560
  C      -2.322042     -4.167232      5.940114
  C      -3.194588     -4.215610      7.214146
  C      -2.461400     -3.915964      8.530070
  C      -1.110810     -4.665253      8.662346
  C      -0.908805     -5.679199      7.533286
  C      -0.986255     -4.979761      6.175065
  H       2.604058      0.705813      3.518042
  H       2.608189      1.339683      1.856209
  H       1.521081      0.005303      2.295634
  H       0.269126      2.215843      2.157290
  H       1.338948      2.891804      3.388886
  H      -0.791916      2.223947      4.401944
  H       0.523950      1.182058      5.038972
  H      -1.857803     -1.624825      2.935907
  H      -3.679910     -0.014942      1.367883
  H      -4.490254     -1.229658      2.369074
  H      -4.671743     -3.017632     -0.490349
  H      -5.150583     -1.436449      0.088279
  H      -4.639909     -1.177967     -2.237862
  H      -3.141274     -2.093576     -2.123694
  H      -2.695196      0.386189     -2.242387
  H      -3.655620      0.617040     -0.785172
  H      -1.628047      0.393194      0.328086
  H      -0.841328     -0.368158     -1.047353
  H      -1.604231     -2.535309     -0.527404
  H      -1.036172     -1.882858      0.996785
  H      -9.765961     -0.084559     10.183913
  H      -8.472140     -0.452125     11.344649
  H     -10.157806     -0.852578     11.737556
  H     -10.211445     -2.564139      9.902666
  H      -8.913568     -2.930479     11.049887
  H      -7.247206     -1.843514      9.511836
  H      -8.556197     -1.474992      8.363701
  H      -7.825331     -5.588039      7.600230
  H      -5.980095     -6.300396      6.253106
  H      -5.570640     -4.619452      5.939486
  H      -7.355547     -7.591714      4.875295
  H      -8.606979     -6.547297      5.525064
  H      -9.881720     -7.250309      3.794205
  H      -8.517243     -7.837247      2.851517
  H      -8.120383     -5.636086      1.881265
  H      -9.868144     -5.880909      1.829867
  H     -10.112538     -4.597903      3.951121
  H      -9.332969     -3.614227      2.709212
  H      -8.383974     -3.875559      5.258773
  H      -7.387814     -3.421523      3.884848
  H      -4.710944      4.808570      6.384458
  H      -3.207601      4.368516      7.221805
  H      -4.774991      3.855405      7.883358
  H      -5.149462      2.397581      5.840299
  H      -3.581327      2.894612      5.193070
  H      -4.016377      1.365002      7.827335
  H      -2.436752      1.888543      7.196980
  H      -4.566574     -1.905119      4.895659
  H      -1.109626     -2.496463      6.532505
  H      -1.196178     -2.750861      4.778232
  H      -4.032357     -3.512418      7.090523
  H      -3.644997     -5.219235      7.266600
  H      -2.297048     -2.832926      8.616486
  H      -3.129298     -4.192254      9.361423
  H      -1.038101     -5.164492      9.640273
  H      -0.279787     -3.940806      8.624159
  H      -1.671730     -6.473678      7.607503
  H       0.069007     -6.176679      7.639005
  H      -0.833717     -5.688861      5.350362
  H      -0.132173     -4.284233      6.115904
  N      -5.284119     -2.465951      4.421352
  H      -5.872425     -2.777939      5.210448
  H      -5.872521     -1.823615      3.880871
  H      -2.869021     -1.266169      4.669751
  N      -5.817376     -3.637621      1.887641
  N      -6.713317     -3.186597      1.347846
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.014494909939
  N      -3.184492     -3.396951      1.578460
  C      -2.896315     -4.492752      0.648874
  C      -2.479782     -5.727789      1.405096
  N      -3.491632     -6.068158      2.433012
  C      -4.678511     -6.738670      1.865445
  C      -5.803840     -6.777846      2.890744
  N      -5.891523     -5.536972      3.662979
  Mo     -4.355044     -4.172626      3.210018
  N      -3.068367     -4.723421      4.770805
  C      -3.195764     -6.188097      4.880938
  C      -2.880172     -6.849099      3.550348
  H      -4.221446     -6.465730      5.181888
  H      -2.526828     -6.629107      5.635398
  H      -3.238709     -7.891334      3.517551
  H      -1.792703     -6.862126      3.395985
  H      -6.720154     -7.005204      2.318516
  H      -5.646250     -7.646786      3.562895
  H      -4.986109     -6.156576      0.988952
  H      -4.429790     -7.767879      1.536175
  H      -2.071879     -4.250322     -0.043749
  H      -3.764330     -4.724626     -0.005178
  H      -1.546800     -5.506771      1.939342
  H      -2.303303     -6.585967      0.729237
  C       1.949002      0.965813      2.668196
  C       0.861658      1.963344      3.064430
  C      -0.059127      1.453408      4.161671
  O      -0.741507      0.232613      3.770821
  C      -1.902884      0.401381      3.075282
  O      -2.385452      1.479121      2.760834
  N      -2.471950     -0.825342      2.837812
  C      -3.533628     -0.987321      1.854118
  C      -3.202590     -2.093211      0.846276
  C      -4.266215     -2.007187     -0.301959
  C      -3.750668     -1.365011     -1.598205
  C      -2.955161     -0.092996     -1.309828
  C      -1.718924     -0.405867     -0.432698
  C      -1.808401     -1.790794      0.231455
  C      -9.364221     -0.809169     10.964502
  C      -9.201016     -2.183707     10.317885
  C      -8.208545     -2.139567      9.171780
  O      -8.110800     -3.473539      8.618511
  C      -7.284563     -3.592590      7.541982
  O      -6.665834     -2.650776      7.042920
  N      -7.247740     -4.874680      7.102263
  C      -6.403799     -5.291853      5.995518
  C      -7.056854     -5.435585      4.586485
  C      -7.956769     -6.692143      4.662357
  C      -8.879519     -6.981588      3.453953
  C      -9.033871     -5.767409      2.532504
  C      -9.203180     -4.503493      3.370178
  C      -7.986070     -4.221326      4.278883
  C      -4.260498      3.998299      6.963371
  C      -4.158511      2.717357      6.132525
  C      -3.498878      1.599668      6.916816
  O      -3.427542      0.441179      6.055472
  C      -2.739839     -0.628321      6.558388
  O      -2.235630     -0.660884      7.673045
  N      -2.732811     -1.626506      5.619988
  C      -1.796309     -2.733971      5.711108
  C      -2.328759     -4.169429      5.937030
  C      -3.210219     -4.219098      7.206982
  C      -2.485380     -3.923294      8.529195
  C      -1.133901     -4.671237      8.665299
  C      -0.926596     -5.686108      7.536777
  C      -0.995294     -4.985039      6.179247
  H       2.588970      0.712334      3.527691
  H       2.592357      1.376969      1.877833
  H       1.509888      0.030609      2.291680
  H       0.251060      2.239411      2.190842
  H       1.318533      2.896583      3.434664
  H      -0.811708      2.206704      4.430186
  H       0.509163      1.165450      5.057471
  H      -1.854650     -1.630902      2.928675
  H      -3.669539     -0.023462      1.352359
  H      -4.484149     -1.238798      2.344279
  H      -4.649219     -3.008594     -0.527026
  H      -5.132949     -1.433034      0.058661
  H      -4.602650     -1.150082     -2.260964
  H      -3.113799     -2.080150     -2.145347
  H      -2.646807      0.393933     -2.247195
  H      -3.613483      0.625088     -0.793878
  H      -1.588555      0.380169      0.325392
  H      -0.807357     -0.387614     -1.050397
  H      -1.583523     -2.545371     -0.534293
  H      -1.025540     -1.899840      0.997330
  H      -9.719150     -0.065072     10.235160
  H      -8.411036     -0.444947     11.376682
  H     -10.093666     -0.847841     11.785557
  H     -10.170668     -2.542709      9.937268
  H      -8.857849     -2.918953     11.063251
  H      -7.210553     -1.818966      9.510035
  H      -8.535604     -1.442068      8.384951
  H      -7.805135     -5.555188      7.608272
  H      -5.970410     -6.270407      6.255670
  H      -5.564951     -4.593659      5.926837
  H      -7.348875     -7.574345      4.911623
  H      -8.597922     -6.516037      5.542754
  H      -9.873208     -7.268059      3.834644
  H      -8.511256     -7.847963      2.883595
  H      -8.149909     -5.653381      1.885291
  H      -9.898896     -5.908012      1.865419
  H     -10.111537     -4.618172      3.986602
  H      -9.376532     -3.632211      2.720844
  H      -8.360203     -3.833963      5.234970
  H      -7.390865     -3.426212      3.828992
  H      -4.745490      4.801920      6.390973
  H      -3.264646      4.357522      7.268385
  H      -4.851195      3.832914      7.877460
  H      -5.161901      2.390581      5.813221
  H      -3.577640      2.900235      5.214530
  H      -4.073506      1.341842      7.821194
  H      -2.480124      1.876836      7.233575
  H      -4.572619     -1.903750      4.875434
  H      -1.121704     -2.502677      6.546822
  H      -1.188955     -2.750761      4.790571
  H      -4.045857     -3.513075      7.081985
  H      -3.662711     -5.222634      7.255920
  H      -2.324027     -2.839464      8.620231
  H      -3.158184     -4.204544      9.355565
  H      -1.063220     -5.168805      9.644393
  H      -0.303007     -3.945801      8.627503
  H      -1.690244     -6.480821      7.606784
  H       0.050969     -6.184099      7.646167
  H      -0.840174     -5.694908      5.355039
  H      -0.139595     -4.290712      6.124401
  N      -5.285362     -2.462750      4.392663
  H      -5.890314     -2.767591      5.170884
  H      -5.859795     -1.822698      3.835516
  H      -2.856759     -1.263389      4.667078
  N      -5.801380     -3.669849      1.856025
  N      -6.687698     -3.271072      1.263681
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.014823181233
  N      -3.186380     -3.401379      1.563313
  C      -2.913904     -4.500327      0.631893
  C      -2.494395     -5.736857      1.385401
  N      -3.498130     -6.072297      2.422944
  C      -4.685825     -6.751968      1.866594
  C      -5.810142     -6.783840      2.894675
  N      -5.896952     -5.537405      3.656224
  Mo     -4.358726     -4.178220      3.196694
  N      -3.075664     -4.722247      4.763917
  C      -3.199016     -6.186756      4.873200
  C      -2.878104     -6.846339      3.542044
  H      -4.225570     -6.467081      5.170434
  H      -2.532429     -6.628568      5.629306
  H      -3.225181     -7.892400      3.509830
  H      -1.790313     -6.848843      3.390207
  H      -6.726948     -7.015097      2.323757
  H      -5.653246     -7.647825      3.572789
  H      -4.998522     -6.181398      0.984375
  H      -4.434180     -7.783309      1.547050
  H      -2.095272     -4.262202     -0.068827
  H      -3.788435     -4.728477     -0.013867
  H      -1.556944     -5.516075      1.911042
  H      -2.325143     -6.597506      0.711108
  C       1.967386      0.956296      2.705807
  C       0.880192      1.951374      3.106368
  C      -0.047285      1.433003      4.193911
  O      -0.726975      0.214961      3.789306
  C      -1.880298      0.390763      3.081606
  O      -2.355342      1.472243      2.767916
  N      -2.451672     -0.832878      2.832247
  C      -3.511307     -0.986071      1.844656
  C      -3.190717     -2.093721      0.836262
  C      -4.254021     -1.989682     -0.310618
  C      -3.732518     -1.337593     -1.599232
  C      -2.916209     -0.080610     -1.299629
  C      -1.681653     -0.419539     -0.431716
  C      -1.791545     -1.806442      0.222403
  C      -9.281325     -0.783326     11.001397
  C      -9.136407     -2.153347     10.342548
  C      -8.162704     -2.107546      9.181261
  O      -8.077995     -3.440028      8.622156
  C      -7.266924     -3.561150      7.535292
  O      -6.653294     -2.622135      7.025495
  N      -7.240086     -4.844128      7.096495
  C      -6.401951     -5.271401      5.988318
  C      -7.056156     -5.424101      4.581304
  C      -7.957633     -6.679423      4.674467
  C      -8.878422     -6.985768      3.469431
  C      -9.051694     -5.773413      2.548229
  C      -9.220977     -4.509692      3.387845
  C      -7.984768     -4.208846      4.263556
  C      -4.379150      3.969371      6.950637
  C      -4.236757      2.695386      6.118415
  C      -3.576419      1.585081      6.910744
  O      -3.475958      0.432631      6.045238
  C      -2.782322     -0.630271      6.552486
  O      -2.291412     -0.660866      7.673078
  N      -2.754486     -1.626159      5.611188
  C      -1.810517     -2.726551      5.711159
  C      -2.335060     -4.166292      5.929464
  C      -3.214543     -4.225247      7.201592
  C      -2.489540     -3.935788      8.526081
  C      -1.134033     -4.675642      8.653478
  C      -0.923110     -5.682616      7.519204
  C      -0.997101     -4.973481      6.167331
  H       2.601525      0.691941      3.566106
  H       2.616077      1.375592      1.924335
  H       1.529213      0.026287      2.316867
  H       0.275205      2.238310      2.232469
  H       1.337137      2.879359      3.488716
  H      -0.801758      2.184408      4.462135
  H       0.515187      1.137939      5.091047
  H      -1.838605     -1.642151      2.926929
  H      -3.638029     -0.019977      1.342058
  H      -4.467073     -1.229683      2.331496
  H      -4.647131     -2.985564     -0.546302
  H      -5.115484     -1.412009      0.057433
  H      -4.583636     -1.100098     -2.256033
  H      -3.107578     -2.055180     -2.156737
  H      -2.604023      0.412121     -2.231987
  H      -3.562369      0.641564     -0.774355
  H      -1.534197      0.358022      0.331578
  H      -0.772664     -0.412065     -1.052837
  H      -1.580438     -2.560112     -0.547546
  H      -1.009323     -1.931949      0.985732
  H      -9.642199     -0.032227     10.283078
  H      -8.319078     -0.428831     11.401742
  H      -9.998119     -0.822230     11.832886
  H     -10.113964     -2.505901      9.975138
  H      -8.785014     -2.895131     11.076923
  H      -7.157573     -1.791668      9.503733
  H      -8.498879     -1.407048      8.401259
  H      -7.788486     -5.522136      7.614938
  H      -5.968124     -6.246710      6.257142
  H      -5.562966     -4.574197      5.913493
  H      -7.352560     -7.558759      4.939320
  H      -8.599569     -6.487623      5.550690
  H      -9.866890     -7.286643      3.854189
  H      -8.500556     -7.848044      2.898775
  H      -8.176265     -5.654287      1.891275
  H      -9.923934     -5.921355      1.893412
  H     -10.114376     -4.633978      4.025521
  H      -9.420406     -3.642128      2.739570
  H      -8.335767     -3.789815      5.214340
  H      -7.395128     -3.432299      3.775750
  H      -4.862506      4.765991      6.369901
  H      -3.398123      4.342880      7.279767
  H      -4.988470      3.792278      7.849723
  H      -5.226063      2.353703      5.776186
  H      -3.639353      2.890451      5.213454
  H      -4.163005      1.316448      7.804245
  H      -2.567942      1.874176      7.245750
  H      -4.582525     -1.904841      4.857994
  H      -1.146894     -2.494050      6.555159
  H      -1.192918     -2.736658      4.797481
  H      -4.050737     -3.519889      7.081183
  H      -3.664501     -5.229570      7.245874
  H      -2.335698     -2.852413      8.626067
  H      -3.159144     -4.228925      9.350008
  H      -1.056690     -5.177079      9.629769
  H      -0.307989     -3.945285      8.616054
  H      -1.681792     -6.481587      7.584199
  H       0.056812     -6.175674      7.623119
  H      -0.838337     -5.676807      5.338813
  H      -0.146942     -4.272853      6.116344
  N      -5.291591     -2.463615      4.370662
  H      -5.905876     -2.764534      5.142165
  H      -5.858771     -1.826593      3.803003
  H      -2.868793     -1.261756      4.657398
  N      -5.793603     -3.699580      1.828263
  N      -6.668460     -3.348886      1.191146
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.015132243692
  N      -3.180782     -3.406020      1.549613
  C      -2.931092     -4.505434      0.612940
  C      -2.509469     -5.745148      1.360921
  N      -3.502794     -6.074949      2.409867
  C      -4.691940     -6.763105      1.865175
  C      -5.813908     -6.789712      2.897325
  N      -5.898205     -5.540574      3.653002
  Mo     -4.359873     -4.184751      3.182309
  N      -3.082179     -4.720698      4.757276
  C      -3.201527     -6.184715      4.863099
  C      -2.873531     -6.841444      3.530364
  H      -4.229220     -6.467581      5.153660
  H      -2.538383     -6.628983      5.621061
  H      -3.206621     -7.891662      3.497843
  H      -1.785614     -6.831182      3.380983
  H      -6.732218     -7.022584      2.329290
  H      -5.656780     -7.651872      3.577591
  H      -5.009784     -6.203852      0.977517
  H      -4.437650     -7.796418      1.554670
  H      -2.118443     -4.273121     -0.096406
  H      -3.815326     -4.725512     -0.022086
  H      -1.565016     -5.527681      1.875948
  H      -2.351891     -6.606959      0.686278
  C       1.970232      0.963063      2.736566
  C       0.883372      1.958327      3.137112
  C      -0.053270      1.435298      4.214867
  O      -0.725760      0.216617      3.801151
  C      -1.870903      0.391252      3.080794
  O      -2.344526      1.472328      2.764001
  N      -2.436636     -0.833226      2.824926
  C      -3.492714     -0.986567      1.835401
  C      -3.175073     -2.095788      0.828070
  C      -4.232763     -1.980565     -0.324101
  C      -3.702976     -1.318813     -1.604934
  C      -2.875473     -0.072429     -1.293552
  C      -1.645828     -0.429614     -0.426216
  C      -1.771031     -1.817709      0.221167
  C      -9.225036     -0.782206     11.043162
  C      -9.089568     -2.147436     10.373091
  C      -8.137111     -2.092575      9.195211
  O      -8.056683     -3.423670      8.629459
  C      -7.263145     -3.538878      7.528169
  O      -6.659597     -2.597631      7.011805
  N      -7.234162     -4.822340      7.090507
  C      -6.395652     -5.251195      5.984717
  C      -7.052048     -5.415456      4.579747
  C      -7.958045     -6.668694      4.691993
  C      -8.885371     -6.986897      3.495833
  C      -9.077723     -5.778390      2.574346
  C      -9.236026     -4.513777      3.414472
  C      -7.978198     -4.198949      4.252603
  C      -4.440576      3.960775      6.925214
  C      -4.278329      2.686570      6.097970
  C      -3.625728      1.578639      6.900759
  O      -3.508069      0.426623      6.035737
  C      -2.816288     -0.634241      6.550138
  O      -2.342632     -0.667311      7.677775
  N      -2.770725     -1.627838      5.605645
  C      -1.822598     -2.723801      5.715796
  C      -2.343796     -4.165648      5.925793
  C      -3.224096     -4.228447      7.197323
  C      -2.500238     -3.948982      8.525247
  C      -1.145477     -4.689055      8.648809
  C      -0.934349     -5.689539      7.510219
  C      -1.006523     -4.972330      6.162553
  H       2.596370      0.688861      3.599726
  H       2.626999      1.387246      1.964205
  H       1.532045      0.037905      2.336217
  H       0.285559      2.253547      2.261002
  H       1.340417      2.882405      3.528898
  H      -0.812000      2.184574      4.478525
  H       0.501563      1.138117      5.115921
  H      -1.822838     -1.642061      2.921145
  H      -3.614916     -0.021620      1.329489
  H      -4.451240     -1.225825      2.318303
  H      -4.629237     -2.972386     -0.569998
  H      -5.093250     -1.402962      0.047834
  H      -4.550921     -1.064817     -2.260632
  H      -3.083015     -2.036390     -2.168148
  H      -2.557276      0.424489     -2.222107
  H      -3.516077      0.652343     -0.764245
  H      -1.490540      0.342033      0.342219
  H      -0.735970     -0.428830     -1.045745
  H      -1.566306     -2.571888     -0.549371
  H      -0.993084     -1.954751      0.987445
  H      -9.598627     -0.026922     10.336164
  H      -8.255993     -0.430211     11.428803
  H      -9.926621     -0.825859     11.886924
  H     -10.072793     -2.500621     10.021734
  H      -8.723190     -2.892395     11.096641
  H      -7.127648     -1.773962      9.501128
  H      -8.488708     -1.392164      8.421851
  H      -7.767707     -5.503819      7.619979
  H      -5.954953     -6.221141      6.260313
  H      -5.561311     -4.547118      5.903420
  H      -7.352882     -7.547859      4.964260
  H      -8.594262     -6.464608      5.571036
  H      -9.867520     -7.294073      3.890088
  H      -8.507021     -7.847862      2.924983
  H      -8.213811     -5.660048      1.902976
  H      -9.959670     -5.930862      1.934741
  H     -10.111507     -4.639100      4.075940
  H      -9.457944     -3.652316      2.764913
  H      -8.300926     -3.743442      5.198642
  H      -7.392912     -3.445419      3.722844
  H      -4.913751      4.756113      6.334123
  H      -3.466897      4.337069      7.272874
  H      -5.068240      3.784978      7.811985
  H      -5.260214      2.339570      5.739987
  H      -3.666218      2.882358      5.202875
  H      -4.225166      1.307209      7.784769
  H      -2.623126      1.870992      7.250237
  H      -4.583901     -1.904413      4.835242
  H      -1.171343     -2.490777      6.569052
  H      -1.192613     -2.728658      4.810589
  H      -4.056410     -3.518632      7.077750
  H      -3.677469     -5.230716      7.235643
  H      -2.347672     -2.867028      8.634334
  H      -3.171131     -4.249753      9.344822
  H      -1.067447     -5.195124      9.622783
  H      -0.319617     -3.958768      8.614268
  H      -1.693888     -6.487749      7.568520
  H       0.044599     -6.184549      7.612012
  H      -0.846775     -5.670531      5.330148
  H      -0.156880     -4.270772      6.116776
  N      -5.290907     -2.459514      4.341103
  H      -5.918052     -2.750434      5.105602
  H      -5.845193     -1.822938      3.760932
  H      -2.873317     -1.261845      4.651302
  N      -5.781619     -3.735865      1.797452
  N      -6.643505     -3.433935      1.118455
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.015404130017
  N      -3.180013     -3.410349      1.540571
  C      -2.946417     -4.509873      0.600199
  C      -2.521678     -5.750826      1.344819
  N      -3.506143     -6.076892      2.403440
  C      -4.695500     -6.773838      1.868515
  C      -5.815184     -6.796725      2.903660
  N      -5.899741     -5.543818      3.651634
  Mo     -4.365057     -4.187643      3.170451
  N      -3.094203     -4.715969      4.753456
  C      -3.207516     -6.179446      4.857660
  C      -2.869482     -6.834012      3.525679
  H      -4.235092     -6.468386      5.140609
  H      -2.546747     -6.622508      5.618287
  H      -3.188472     -7.888587      3.493959
  H      -1.781540     -6.810570      3.378153
  H      -6.735285     -7.032940      2.340228
  H      -5.655742     -7.656639      3.586662
  H      -5.017436     -6.225487      0.975420
  H      -4.437287     -7.808657      1.566562
  H      -2.138460     -4.282073     -0.116019
  H      -3.839303     -4.724911     -0.024505
  H      -1.571224     -5.535281      1.850818
  H      -2.373406     -6.613042      0.669307
  C       1.973158      0.959939      2.765619
  C       0.891310      1.956484      3.176709
  C      -0.050629      1.424782      4.245152
  O      -0.721062      0.209064      3.818978
  C      -1.858566      0.387685      3.087065
  O      -2.327038      1.470750      2.766720
  N      -2.421050     -0.835652      2.820052
  C      -3.475066     -0.984231      1.828430
  C      -3.164147     -2.099063      0.822489
  C      -4.218754     -1.976327     -0.331089
  C      -3.686375     -1.308516     -1.607078
  C      -2.847614     -0.070935     -1.289905
  C      -1.619451     -0.443559     -0.427529
  C      -1.757814     -1.832034      0.216790
  C      -9.170212     -0.773943     11.069379
  C      -9.047466     -2.137586     10.392361
  C      -8.118239     -2.078548      9.196628
  O      -8.042320     -3.411119      8.631340
  C      -7.259784     -3.525927      7.522792
  O      -6.663205     -2.584492      6.999855
  N      -7.238167     -4.808533      7.081591
  C      -6.397895     -5.239812      5.981053
  C      -7.054452     -5.410932      4.575530
  C      -7.966943     -6.661560      4.697388
  C      -8.890202     -6.990630      3.503298
  C      -9.100472     -5.780898      2.588213
  C      -9.252522     -4.520149      3.434693
  C      -7.975916     -4.194052      4.238397
  C      -4.494399      3.949981      6.920149
  C      -4.319230      2.679100      6.091020
  C      -3.669908      1.571837      6.897361
  O      -3.540744      0.421590      6.030441
  C      -2.845846     -0.635944      6.546762
  O      -2.379435     -0.670747      7.676348
  N      -2.787720     -1.626029      5.597884
  C      -1.834529     -2.717165      5.712176
  C      -2.351403     -4.159968      5.920682
  C      -3.224534     -4.221827      7.196881
  C      -2.493676     -3.945190      8.521508
  C      -1.138254     -4.683975      8.638206
  C      -0.932309     -5.682989      7.498447
  C      -1.011985     -4.964129      6.151188
  H       2.594429      0.669370      3.627318
  H       2.635712      1.390703      2.002138
  H       1.530004      0.043294      2.349657
  H       0.296854      2.265332      2.302769
  H       1.352469      2.874004      3.580509
  H      -0.810285      2.171988      4.512506
  H       0.499939      1.119851      5.146240
  H      -1.810505     -1.647628      2.918411
  H      -3.587616     -0.019651      1.318225
  H      -4.438181     -1.214072      2.307596
  H      -4.617205     -2.965459     -0.584191
  H      -5.077685     -1.400392      0.046344
  H      -4.535161     -1.042235     -2.258430
  H      -3.073618     -2.026697     -2.177949
  H      -2.527895      0.427672     -2.216780
  H      -3.480106      0.657293     -0.755569
  H      -1.453958      0.324571      0.343465
  H      -0.710977     -0.449523     -1.048918
  H      -1.561378     -2.589213     -0.553383
  H      -0.981750     -1.978155      0.983569
  H      -9.559577     -0.015903     10.372741
  H      -8.192962     -0.423112     11.434491
  H      -9.852868     -0.820025     11.929132
  H     -10.037444     -2.490856     10.061496
  H      -8.665252     -2.883530     11.107191
  H      -7.105289     -1.755445      9.484845
  H      -8.486431     -1.382326      8.427244
  H      -7.762849     -5.490907      7.617469
  H      -5.956613     -6.207685      6.259736
  H      -5.565538     -4.533809      5.895660
  H      -7.365053     -7.539167      4.980660
  H      -8.603660     -6.446348      5.572397
  H      -9.867854     -7.312395      3.897992
  H      -8.501189     -7.844596      2.930095
  H      -8.244338     -5.657549      1.906176
  H      -9.988102     -5.936430      1.957805
  H     -10.110941     -4.652373      4.117338
  H      -9.496990     -3.661165      2.789841
  H      -8.271889     -3.702213      5.176416
  H      -7.393560     -3.463540      3.671367
  H      -4.960639      4.746774      6.325470
  H      -3.525974      4.327132      7.282518
  H      -5.133847      3.771926      7.797259
  H      -5.295903      2.327745      5.722247
  H      -3.698972      2.879251      5.203585
  H      -4.277125      1.295648      7.773684
  H      -2.671279      1.865456      7.256805
  H      -4.593787     -1.909740      4.828740
  H      -1.189892     -2.481186      6.569660
  H      -1.197820     -2.717412      4.811797
  H      -4.054245     -3.508713      7.079735
  H      -3.681011     -5.222194      7.235625
  H      -2.342393     -2.863599      8.633433
  H      -3.161064     -4.249188      9.342830
  H      -1.054618     -5.190850      9.611594
  H      -0.313380     -3.953165      8.600187
  H      -1.691741     -6.480912      7.558883
  H       0.046698     -6.178685      7.595484
  H      -0.854042     -5.659855      5.316526
  H      -0.164033     -4.260555      6.103851
  N      -5.298885     -2.456367      4.320513
  H      -5.941452     -2.740913      5.075617
  H      -5.835822     -1.812575      3.732667
  H      -2.883255     -1.257466      4.644019
  N      -5.773515     -3.766471      1.768074
  N      -6.620760     -3.510028      1.051323
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.015678132340
  N      -3.175881     -3.414305      1.536234
  C      -2.955315     -4.512441      0.591437
  C      -2.530016     -5.755398      1.332952
  N      -3.507856     -6.078067      2.399919
  C      -4.697996     -6.780119      1.871419
  C      -5.815729     -6.800587      2.908215
  N      -5.898979     -5.546563      3.652678
  Mo     -4.368042     -4.187972      3.163403
  N      -3.105344     -4.713114      4.754410
  C      -3.215130     -6.176566      4.853921
  C      -2.865713     -6.827272      3.523195
  H      -4.243746     -6.469994      5.126988
  H      -2.558339     -6.620453      5.617600
  H      -3.171531     -7.886102      3.491340
  H      -1.777835     -6.790039      3.376896
  H      -6.737976     -7.038326      2.349585
  H      -5.653747     -7.659551      3.592370
  H      -5.020651     -6.238784      0.974240
  H      -4.437734     -7.816190      1.575660
  H      -2.151381     -4.288879     -0.130782
  H      -3.856114     -4.722155     -0.023971
  H      -1.573507     -5.544866      1.830372
  H      -2.392620     -6.617270      0.654873
  C       1.973455      0.983571      2.765217
  C       0.890004      1.975100      3.183583
  C      -0.048780      1.436130      4.250537
  O      -0.712819      0.218124      3.822957
  C      -1.848368      0.391962      3.088084
  O      -2.320860      1.472949      2.766482
  N      -2.404172     -0.833448      2.818595
  C      -3.457752     -0.982114      1.827522
  C      -3.150871     -2.100991      0.822889
  C      -4.201087     -1.969341     -0.333635
  C      -3.663634     -1.295274     -1.604480
  C      -2.818185     -0.064443     -1.279955
  C      -1.593092     -0.450204     -0.417240
  C      -1.741355     -1.840396      0.222175
  C      -9.132245     -0.770576     11.087777
  C      -9.014826     -2.135828     10.413097
  C      -8.109689     -2.073987      9.199317
  O      -8.032254     -3.408712      8.637987
  C      -7.263740     -3.519757      7.518154
  O      -6.676590     -2.575590      6.990344
  N      -7.241790     -4.801396      7.075095
  C      -6.397221     -5.228277      5.977916
  C      -7.056144     -5.408086      4.574097
  C      -7.971327     -6.657489      4.702747
  C      -8.898219     -6.991703      3.514292
  C      -9.129545     -5.779390      2.606747
  C      -9.269053     -4.522735      3.460048
  C      -7.972815     -4.191308      4.227616
  C      -4.525509      3.942564      6.900035
  C      -4.344561      2.671450      6.073115
  C      -3.698045      1.567165      6.886200
  O      -3.559094      0.415821      6.021615
  C      -2.865059     -0.639008      6.545354
  O      -2.407686     -0.672873      7.678228
  N      -2.796981     -1.629642      5.596833
  C      -1.843494     -2.720185      5.718895
  C      -2.361269     -4.162443      5.923723
  C      -3.233077     -4.228352      7.199805
  C      -2.500343     -3.962159      8.524917
  C      -1.145440     -4.702951      8.638113
  C      -0.942079     -5.695700      7.493366
  C      -1.022117     -4.969146      6.149274
  H       2.594663      0.689311      3.624436
  H       2.635091      1.419136      2.004231
  H       1.532380      0.069805      2.343018
  H       0.293771      2.285460      2.312315
  H       1.348580      2.891849      3.590251
  H      -0.812239      2.178217      4.521354
  H       0.503026      1.132744      5.150759
  H      -1.793667     -1.645289      2.917272
  H      -3.564768     -0.019483      1.313006
  H      -4.422844     -1.204543      2.305404
  H      -4.599140     -2.956302     -0.594755
  H      -5.061943     -1.395782      0.045967
  H      -4.510784     -1.020801     -2.253448
  H      -3.054543     -2.012956     -2.180241
  H      -2.494309      0.436409     -2.204771
  H      -3.446294      0.665866     -0.743258
  H      -1.424028      0.313444      0.357088
  H      -0.683075     -0.458447     -1.036912
  H      -1.546804     -2.597709     -0.548139
  H      -0.968863     -1.994075      0.991551
  H      -9.540913     -0.017674     10.397176
  H      -8.149830     -0.412020     11.430915
  H      -9.796037     -0.818129     11.961697
  H     -10.009536     -2.496158     10.104982
  H      -8.612494     -2.875586     11.123193
  H      -7.094915     -1.740525      9.468749
  H      -8.499035     -1.386079      8.432795
  H      -7.753196     -5.488133      7.618457
  H      -5.948408     -6.193342      6.255125
  H      -5.570824     -4.516140      5.886876
  H      -7.367500     -7.534329      4.986641
  H      -8.604130     -6.438930      5.579895
  H      -9.869852     -7.324931      3.915067
  H      -8.503442     -7.839470      2.935380
  H      -8.284320     -5.651659      1.910335
  H     -10.025684     -5.935741      1.987539
  H     -10.107871     -4.660707      4.165498
  H      -9.535661     -3.664160      2.823092
  H      -8.241013     -3.666003      5.156934
  H      -7.393625     -3.485005      3.626245
  H      -4.986355      4.739166      6.300616
  H      -3.560192      4.319693      7.270129
  H      -5.172130      3.766749      7.772607
  H      -5.318401      2.317086      5.699842
  H      -3.719535      2.871339      5.188900
  H      -4.311890      1.289435      7.757643
  H      -2.702759      1.862461      7.252624
  H      -4.595456     -1.914120      4.826325
  H      -1.204933     -2.482731      6.581021
  H      -1.199022     -2.718624      4.823877
  H      -4.060305     -3.511618      7.085610
  H      -3.693967     -5.226993      7.232053
  H      -2.348539     -2.881630      8.645207
  H      -3.168391     -4.271497      9.343920
  H      -1.061940     -5.215532      9.608629
  H      -0.319571     -3.972892      8.604672
  H      -1.703863     -6.492001      7.549673
  H       0.035783     -6.194594      7.588189
  H      -0.863955     -5.659207      5.310302
  H      -0.173179     -4.265992      6.107037
  N      -5.300860     -2.449093      4.305578
  H      -5.957401     -2.725035      5.051508
  H      -5.819433     -1.795060      3.713377
  H      -2.883405     -1.261740      4.641709
  N      -5.766320     -3.795192      1.745791
  N      -6.600852     -3.578816      1.000335
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.016021832308
  N      -3.175886     -3.416360      1.530977
  C      -2.958910     -4.512888      0.583439
  C      -2.531663     -5.755450      1.324086
  N      -3.504507     -6.076639      2.397215
  C      -4.693606     -6.785267      1.873404
  C      -5.809530     -6.806645      2.911487
  N      -5.894659     -5.551726      3.652814
  Mo     -4.373988     -4.183614      3.154461
  N      -3.117965     -4.705574      4.753104
  C      -3.220357     -6.169713      4.849021
  C      -2.856668     -6.816192      3.521596
  H      -4.249262     -6.470620      5.111486
  H      -2.567154     -6.611382      5.616703
  H      -3.147766     -7.879680      3.490196
  H      -1.769178     -6.762887      3.376268
  H      -6.733640     -7.049113      2.358329
  H      -5.641612     -7.663845      3.597283
  H      -5.016560     -6.249638      0.972884
  H      -4.429373     -7.821699      1.582451
  H      -2.158527     -4.291121     -0.142736
  H      -3.864210     -4.721896     -0.025756
  H      -1.571066     -5.548043      1.814481
  H      -2.402177     -6.616968      0.643599
  C       1.976955      0.970837      2.782355
  C       0.897408      1.965529      3.206903
  C      -0.044579      1.422914      4.269963
  O      -0.709858      0.206962      3.838325
  C      -1.843531      0.383156      3.100588
  O      -2.318112      1.464858      2.782892
  N      -2.395357     -0.841586      2.820328
  C      -3.449260     -0.983231      1.827702
  C      -3.146898     -2.102253      0.821316
  C      -4.197772     -1.965746     -0.332021
  C      -3.664211     -1.287129     -1.601985
  C      -2.814659     -0.059100     -1.276815
  C      -1.588205     -0.451219     -0.418339
  C      -1.738262     -1.843375      0.218151
  C      -9.123157     -0.763805     11.088056
  C      -9.001566     -2.133493     10.420153
  C      -8.119588     -2.067998      9.189486
  O      -8.031080     -3.406809      8.636784
  C      -7.272546     -3.515135      7.509584
  O      -6.696049     -2.567371      6.975815
  N      -7.249681     -4.796446      7.065486
  C      -6.398504     -5.220384      5.972763
  C      -7.057101     -5.411901      4.570962
  C      -7.969858     -6.662446      4.704110
  C      -8.901335     -7.001317      3.521344
  C      -9.152863     -5.786864      2.622336
  C      -9.285296     -4.535124      3.483242
  C      -7.970798     -4.197064      4.213171
  C      -4.518723      3.951074      6.901958
  C      -4.351675      2.676700      6.075970
  C      -3.705516      1.571247      6.888797
  O      -3.571125      0.418050      6.025073
  C      -2.877228     -0.637502      6.548404
  O      -2.418933     -0.674220      7.680945
  N      -2.808992     -1.625663      5.597444
  C      -1.854370     -2.715139      5.715741
  C      -2.369006     -4.157363      5.920339
  C      -3.234693     -4.227727      7.199597
  C      -2.496919     -3.958717      8.520402
  C      -1.138106     -4.693527      8.629148
  C      -0.936594     -5.686025      7.483432
  C      -1.025261     -4.959724      6.138977
  H       2.593676      0.663947      3.640871
  H       2.644562      1.408921      2.027189
  H       1.530831      0.064322      2.349007
  H       0.302624      2.284027      2.337122
  H       1.360012      2.877927      3.619385
  H      -0.807968      2.164714      4.543896
  H       0.505248      1.115755      5.170596
  H      -1.787263     -1.654811      2.917925
  H      -3.550310     -0.020886      1.312649
  H      -4.416110     -1.198513      2.304375
  H      -4.592679     -2.952921     -0.598022
  H      -5.060357     -1.397256      0.051582
  H      -4.514093     -1.010528     -2.246294
  H      -3.059587     -2.003841     -2.183836
  H      -2.492040      0.441980     -2.201874
  H      -3.437688      0.672951     -0.736881
  H      -1.415580      0.310558      0.357518
  H      -0.679868     -0.458488     -1.040741
  H      -1.545032     -2.599716     -0.554195
  H      -0.965334     -2.000593      0.986288
  H      -9.556896     -0.020378     10.401914
  H      -8.139482     -0.388825     11.407310
  H      -9.767178     -0.815521     11.976570
  H      -9.997199     -2.507690     10.135080
  H      -8.575807     -2.863020     11.127687
  H      -7.106735     -1.717235      9.440589
  H      -8.533078     -1.392302      8.424366
  H      -7.749673     -5.486166      7.615719
  H      -5.943573     -6.182721      6.249790
  H      -5.577697     -4.503630      5.876605
  H      -7.361427     -7.536576      4.986750
  H      -8.599595     -6.443828      5.583333
  H      -9.866133     -7.346682      3.927292
  H      -8.500711     -7.841534      2.936192
  H      -8.316887     -5.651012      1.916143
  H     -10.053805     -5.946057      2.010622
  H     -10.103680     -4.683246      4.210544
  H      -9.575987     -3.675805      2.858511
  H      -8.212469     -3.637800      5.131025
  H      -7.396246     -3.516866      3.576804
  H      -4.975800      4.750740      6.302638
  H      -3.548732      4.321499      7.268293
  H      -5.162694      3.782159      7.778049
  H      -5.330077      2.325528      5.709639
  H      -3.731346      2.872053      5.187506
  H      -4.318458      1.294722      7.761329
  H      -2.708180      1.863715      7.253075
  H      -4.602314     -1.920747      4.825570
  H      -1.213752     -2.476780      6.576603
  H      -1.211010     -2.709729      4.820338
  H      -4.065473     -3.514586      7.089115
  H      -3.692205     -5.227977      7.232303
  H      -2.349719     -2.877157      8.640836
  H      -3.159946     -4.270559      9.342887
  H      -1.048808     -5.205401      9.599418
  H      -0.315465     -3.960014      8.593190
  H      -1.696298     -6.484143      7.543813
  H       0.042852     -6.182326      7.575067
  H      -0.865473     -5.647266      5.298309
  H      -0.179491     -4.252736      6.096287
  N      -5.308918     -2.444855      4.294762
  H      -5.975557     -2.717122      5.032841
  H      -5.814976     -1.779984      3.704334
  H      -2.890894     -1.253857      4.643182
  N      -5.764951     -3.825186      1.721281
  N      -6.589794     -3.647596      0.953542
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.016418693859
  N      -3.173144     -3.416509      1.536285
  C      -2.950060     -4.510472      0.587064
  C      -2.525859     -5.754649      1.327433
  N      -3.499819     -6.074778      2.400799
  C      -4.689236     -6.781756      1.874502
  C      -5.806277     -6.803883      2.910238
  N      -5.890543     -5.551567      3.654718
  Mo     -4.375581     -4.175735      3.157235
  N      -3.127033     -4.707692      4.760878
  C      -3.230058     -6.172502      4.850522
  C      -2.853264     -6.812934      3.525831
  H      -4.261814     -6.474843      5.101295
  H      -2.583615     -6.615709      5.623093
  H      -3.136849     -7.879123      3.490897
  H      -1.765432     -6.749774      3.385270
  H      -6.730852     -7.045922      2.358083
  H      -5.637325     -7.661310      3.595312
  H      -5.007703     -6.245199      0.973066
  H      -4.425143     -7.818281      1.583813
  H      -2.148982     -4.286981     -0.137986
  H      -3.854308     -4.719432     -0.024379
  H      -1.563546     -5.553321      1.816508
  H      -2.401570     -6.615077      0.643963
  C       1.975920      0.999203      2.744584
  C       0.895445      1.984202      3.187587
  C      -0.028381      1.430252      4.259482
  O      -0.691528      0.212374      3.830964
  C      -1.831688      0.384512      3.103093
  O      -2.314696      1.464476      2.792438
  N      -2.381500     -0.841721      2.825073
  C      -3.440074     -0.982724      1.836776
  C      -3.142075     -2.100535      0.828987
  C      -4.195333     -1.959970     -0.321111
  C      -3.666188     -1.275180     -1.590312
  C      -2.815554     -0.048739     -1.263500
  C      -1.586775     -0.444944     -0.408120
  C      -1.734092     -1.839892      0.223440
  C      -9.143602     -0.759515     11.076968
  C      -9.008494     -2.135260     10.423882
  C      -8.145030     -2.067873      9.180137
  O      -8.040154     -3.409815      8.638974
  C      -7.283748     -3.515333      7.510840
  O      -6.711414     -2.564452      6.977790
  N      -7.262690     -4.795018      7.061395
  C      -6.404708     -5.216191      5.970829
  C      -7.058875     -5.412540      4.569089
  C      -7.963415     -6.666450      4.698643
  C      -8.899622     -7.005240      3.519306
  C      -9.173849     -5.785470      2.632672
  C      -9.300411     -4.540940      3.505139
  C      -7.970199     -4.198275      4.201431
  C      -4.497555      3.948589      6.896745
  C      -4.345797      2.670926      6.072481
  C      -3.694977      1.566266      6.882664
  O      -3.566231      0.410972      6.020862
  C      -2.872138     -0.643671      6.545379
  O      -2.411987     -0.676841      7.677658
  N      -2.806155     -1.635426      5.598508
  C      -1.853905     -2.727113      5.719147
  C      -2.373078     -4.166980      5.926911
  C      -3.237927     -4.235891      7.207244
  C      -2.497750     -3.964725      8.525543
  C      -1.139134     -4.702130      8.633307
  C      -0.942428     -5.698842      7.488870
  C      -1.030932     -4.975143      6.143025
  H       2.602782      0.689845      3.594000
  H       2.632568      1.445706      1.985737
  H       1.530844      0.094096      2.308429
  H       0.287931      2.302401      2.327110
  H       1.356574      2.897119      3.599338
  H      -0.792579      2.165195      4.547041
  H       0.534458      1.123933      5.151940
  H      -1.773486     -1.654259      2.920635
  H      -3.541511     -0.021687      1.321548
  H      -4.404442     -1.194346      2.318305
  H      -4.585439     -2.947921     -0.591066
  H      -5.061955     -1.397317      0.063615
  H      -4.518213     -0.998672     -2.229590
  H      -3.063590     -1.989286     -2.177011
  H      -2.493428      0.454630     -2.187834
  H      -3.436679      0.682570     -0.720735
  H      -1.413755      0.313778      0.369470
  H      -0.679363     -0.448320     -1.032661
  H      -1.539030     -2.591818     -0.552680
  H      -0.959461     -1.998979      0.989448
  H      -9.604468     -0.032963     10.390540
  H      -8.161843     -0.360849     11.373129
  H      -9.770283     -0.814305     11.977782
  H     -10.002051     -2.529151     10.158989
  H      -8.559493     -2.848669     11.133199
  H      -7.135579     -1.696674      9.414740
  H      -8.581607     -1.407026      8.415170
  H      -7.755991     -5.486896      7.614403
  H      -5.946805     -6.177494      6.246592
  H      -5.586774     -4.497868      5.875788
  H      -7.348635     -7.537342      4.974163
  H      -8.591115     -6.455920      5.580696
  H      -9.856712     -7.366355      3.930426
  H      -8.492280     -7.835032      2.923197
  H      -8.349330     -5.637680      1.914797
  H     -10.082056     -5.946573      2.030639
  H     -10.097488     -4.705175      4.252443
  H      -9.616886     -3.677175      2.899483
  H      -8.189142     -3.613219      5.107652
  H      -7.399876     -3.541428      3.537432
  H      -4.956777      4.748720      6.299524
  H      -3.522031      4.314480      7.252053
  H      -5.132307      3.784782      7.781106
  H      -5.329614      2.322921      5.718565
  H      -3.735110      2.862032      5.175849
  H      -4.302106      1.291741      7.760405
  H      -2.695161      1.858890      7.239731
  H      -4.598693     -1.932280      4.842230
  H      -1.209745     -2.487374      6.577168
  H      -1.212684     -2.725812      4.822071
  H      -4.069667     -3.523039      7.098366
  H      -3.696297     -5.236494      7.241584
  H      -2.348310     -2.882197      8.642763
  H      -3.159218     -4.272538      9.351493
  H      -1.049682     -5.211995      9.604530
  H      -0.314744     -3.969903      8.594789
  H      -1.704933     -6.494688      7.554168
  H       0.035966     -6.197984      7.580089
  H      -0.873855     -5.665174      5.303414
  H      -0.182323     -4.271169      6.098495
  N      -5.309262     -2.440611      4.301595
  H      -5.986023     -2.711357      5.030617
  H      -5.802468     -1.760542      3.717665
  H      -2.886537     -1.267831      4.642949
  N      -5.762142     -3.848642      1.712413
  N      -6.579208     -3.702279      0.930097
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.016795681488
  N      -3.174094     -3.415651      1.532150
  C      -2.946719     -4.508768      0.582685
  C      -2.518136     -5.752104      1.321866
  N      -3.489858     -6.071632      2.396884
  C      -4.679704     -6.777771      1.870675
  C      -5.799175     -6.799940      2.903925
  N      -5.879834     -5.551499      3.655807
  Mo     -4.374463     -4.168169      3.152675
  N      -3.126814     -4.707566      4.758593
  C      -3.229030     -6.173104      4.844946
  C      -2.842431     -6.808513      3.521667
  H      -4.262572     -6.476077      5.088714
  H      -2.587201     -6.615308      5.621743
  H      -3.119230     -7.876607      3.483011
  H      -1.754678     -6.736547      3.385795
  H      -6.723288     -7.037039      2.348318
  H      -5.633914     -7.659535      3.586777
  H      -4.996089     -6.240424      0.969245
  H      -4.415898     -7.814218      1.579483
  H      -2.150578     -4.280437     -0.145339
  H      -3.849923     -4.722471     -0.028219
  H      -1.554862     -5.551983      1.807614
  H      -2.396342     -6.612609      0.637448
  C       1.975891      0.989259      2.745480
  C       0.896652      1.972331      3.196734
  C      -0.023010      1.412631      4.270503
  O      -0.687797      0.196001      3.839748
  C      -1.830319      0.371446      3.115855
  O      -2.315880      1.452686      2.814164
  N      -2.380518     -0.852844      2.829373
  C      -3.439885     -0.987655      1.839395
  C      -3.144332     -2.098808      0.826542
  C      -4.202863     -1.955774     -0.316856
  C      -3.682431     -1.261156     -1.584739
  C      -2.829666     -0.036554     -1.256094
  C      -1.596494     -0.436349     -0.409742
  C      -1.739448     -1.834901      0.214621
  C      -9.168655     -0.733706     11.052789
  C      -9.017127     -2.115288     10.413807
  C      -8.168998     -2.046568      9.159954
  O      -8.047803     -3.391193      8.628414
  C      -7.295593     -3.496188      7.497288
  O      -6.728378     -2.543851      6.959486
  N      -7.268306     -4.777763      7.054418
  C      -6.401831     -5.202095      5.968617
  C      -7.050632     -5.412267      4.568838
  C      -7.942233     -6.671137      4.704820
  C      -8.889218     -7.017317      3.534799
  C      -9.190010     -5.798993      2.654045
  C      -9.311154     -4.557292      3.531455
  C      -7.964938     -4.201985      4.186756
  C      -4.482904      3.948315      6.914761
  C      -4.340163      2.670431      6.089006
  C      -3.686106      1.563942      6.893451
  O      -3.562650      0.410559      6.029237
  C      -2.869988     -0.646621      6.549946
  O      -2.406485     -0.680325      7.681492
  N      -2.806103     -1.636495      5.602309
  C      -1.853728     -2.728532      5.719257
  C      -2.371162     -4.169817      5.923529
  C      -3.235896     -4.246218      7.204194
  C      -2.497157     -3.972557      8.522903
  C      -1.135108     -4.704479      8.628041
  C      -0.935653     -5.699758      7.481917
  C      -1.026810     -4.975331      6.137859
  H       2.604065      0.671560      3.591823
  H       2.632135      1.441749      1.988833
  H       1.528738      0.087843      2.302924
  H       0.285745      2.295986      2.339883
  H       1.360131      2.882717      3.612177
  H      -0.786732      2.146296      4.563560
  H       0.543986      1.102591      5.159851
  H      -1.772848     -1.664868      2.923167
  H      -3.541918     -0.023983      1.329789
  H      -4.403168     -1.200814      2.322352
  H      -4.587283     -2.944570     -0.592254
  H      -5.071716     -1.401077      0.072368
  H      -4.538162     -0.982526     -2.218470
  H      -3.083205     -1.971464     -2.179056
  H      -2.511188      0.470430     -2.179079
  H      -3.447233      0.692833     -0.707077
  H      -1.419117      0.318823      0.370384
  H      -0.693634     -0.436165     -1.040631
  H      -1.545743     -2.580506     -0.568617
  H      -0.960659     -1.996690      0.975286
  H      -9.652145     -0.024159     10.365067
  H      -8.191750     -0.312334     11.330664
  H      -9.781519     -0.790484     11.961939
  H     -10.006040     -2.528808     10.163888
  H      -8.548969     -2.814012     11.124931
  H      -7.163894     -1.656225      9.378838
  H      -8.625634     -1.398356      8.395925
  H      -7.752130     -5.469804      7.617113
  H      -5.938277     -6.158458      6.254438
  H      -5.587053     -4.479857      5.872200
  H      -7.318823     -7.536180      4.975841
  H      -8.565673     -6.465691      5.590785
  H      -9.835446     -7.392313      3.957685
  H      -8.479607     -7.839430      2.930094
  H      -8.380171     -5.640833      1.921239
  H     -10.108275     -5.967253      2.068114
  H     -10.082070     -4.736477      4.302173
  H      -9.659062     -3.693750      2.943104
  H      -8.161156     -3.589221      5.077735
  H      -7.403041     -3.572599      3.491009
  H      -4.944992      4.749155      6.321288
  H      -3.503791      4.311072      7.262570
  H      -5.110251      3.783935      7.804385
  H      -5.327597      2.326091      5.742100
  H      -3.736042      2.861450      5.187379
  H      -4.288091      1.288827      7.774806
  H      -2.684549      1.856700      7.245937
  H      -4.598907     -1.944217      4.847549
  H      -1.205842     -2.490776      6.574922
  H      -1.216744     -2.725852      4.819453
  H      -4.072701     -3.538816      7.098750
  H      -3.687682     -5.250002      7.237254
  H      -2.351855     -2.889450      8.639779
  H      -3.155428     -4.282694      9.350244
  H      -1.043087     -5.214640      9.598581
  H      -0.313710     -3.968906      8.589178
  H      -1.694517     -6.498750      7.548768
  H       0.044951     -6.194467      7.571440
  H      -0.868050     -5.664918      5.298406
  H      -0.180509     -4.268954      6.093335
  N      -5.312283     -2.441996      4.300845
  H      -5.995171     -2.715684      5.022896
  H      -5.800268     -1.751660      3.724077
  H      -2.883996     -1.266111      4.647340
  N      -5.755990     -3.883374      1.694881
  N      -6.564496     -3.775680      0.898284
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017084228229
  N      -3.170640     -3.412332      1.543058
  C      -2.930368     -4.504708      0.595821
  C      -2.505720     -5.749834      1.335421
  N      -3.483733     -6.069056      2.403525
  C      -4.673561     -6.768986      1.869652
  C      -5.800970     -6.788196      2.895005
  N      -5.876657     -5.546155      3.658360
  Mo     -4.372127     -4.160509      3.160895
  N      -3.126723     -4.716639      4.766655
  C      -3.237074     -6.181150      4.851669
  C      -2.844398     -6.813103      3.528709
  H      -4.274403     -6.477419      5.088076
  H      -2.603232     -6.625527      5.633748
  H      -3.122749     -7.880432      3.482398
  H      -1.755521     -6.742012      3.402367
  H      -6.722164     -7.012774      2.329001
  H      -5.648962     -7.653244      3.572758
  H      -4.983540     -6.229797      0.967417
  H      -4.412387     -7.805836      1.577667
  H      -2.129163     -4.269986     -0.125144
  H      -3.825979     -4.720138     -0.026409
  H      -1.544966     -5.551986      1.827679
  H      -2.379931     -6.609609      0.651086
  C       1.977533      1.001397      2.702569
  C       0.902210      1.982163      3.167522
  C      -0.003467      1.420459      4.252481
  O      -0.670460      0.202381      3.828397
  C      -1.818810      0.376574      3.113783
  O      -2.308487      1.457551      2.818658
  N      -2.370157     -0.848083      2.831921
  C      -3.435688     -0.986110      1.849660
  C      -3.143846     -2.095293      0.835401
  C      -4.207942     -1.954998     -0.303668
  C      -3.695041     -1.252215     -1.571136
  C      -2.842146     -0.028179     -1.241922
  C      -1.604604     -0.428638     -0.402031
  C      -1.742043     -1.829187      0.217782
  C      -9.214444     -0.738326     11.045426
  C      -9.045683     -2.120608     10.413676
  C      -8.209185     -2.045431      9.152198
  O      -8.074865     -3.389245      8.624052
  C      -7.316013     -3.491721      7.498431
  O      -6.747504     -2.538265      6.963944
  N      -7.289515     -4.772338      7.050885
  C      -6.414306     -5.199690      5.971427
  C      -7.050804     -5.407475      4.566580
  C      -7.936880     -6.670537      4.695346
  C      -8.882820     -7.016037      3.523617
  C      -9.202835     -5.791816      2.658957
  C      -9.320749     -4.559368      3.552434
  C      -7.963571     -4.195590      4.176395
  C      -4.463565      3.941980      6.914974
  C      -4.327165      2.661757      6.091323
  C      -3.667324      1.556112      6.891452
  O      -3.549666      0.401864      6.028084
  C      -2.856167     -0.655520      6.546165
  O      -2.391494     -0.688733      7.677670
  N      -2.796555     -1.647750      5.600795
  C      -1.844525     -2.740208      5.718346
  C      -2.364724     -4.180131      5.927678
  C      -3.225156     -4.249756      7.212601
  C      -2.481742     -3.969421      8.527927
  C      -1.121268     -4.704199      8.629811
  C      -0.928583     -5.706146      7.487834
  C      -1.023234     -4.989193      6.141012
  H       2.615491      0.681961      3.541004
  H       2.624600      1.457502      1.940147
  H       1.526890      0.100018      2.263054
  H       0.280678      2.306249      2.318588
  H       1.369599      2.892652      3.578790
  H      -0.764967      2.153102      4.553712
  H       0.575117      1.110821      5.134358
  H      -1.759956     -1.658472      2.923262
  H      -3.544166     -0.021914      1.342318
  H      -4.394389     -1.203154      2.339980
  H      -4.587320     -2.945382     -0.580616
  H      -5.078968     -1.406030      0.089302
  H      -4.553791     -0.971568     -2.199766
  H      -3.097218     -1.958877     -2.171006
  H      -2.526937      0.482073     -2.164410
  H      -3.459013      0.698868     -0.688689
  H      -1.424428      0.323689      0.379690
  H      -0.705151     -0.426095     -1.037449
  H      -1.551353     -2.570188     -0.569910
  H      -0.958745     -1.992022      0.973768
  H      -9.720150     -0.042881     10.358927
  H      -8.241152     -0.297476     11.307516
  H      -9.814515     -0.799846     11.963294
  H     -10.030125     -2.551913     10.173833
  H      -8.560751     -2.807992     11.124606
  H      -7.206984     -1.640252      9.359118
  H      -8.681573     -1.405634      8.390596
  H      -7.773370     -5.464269      7.612693
  H      -5.954643     -6.155133      6.265241
  H      -5.597465     -4.478409      5.886097
  H      -7.311353     -7.535023      4.962490
  H      -8.563300     -6.473579      5.581387
  H      -9.820929     -7.410438      3.946227
  H      -8.465744     -7.824773      2.906127
  H      -8.405819     -5.620095      1.917037
  H     -10.127545     -5.961637      2.086317
  H     -10.068691     -4.758876      4.340847
  H      -9.694812     -3.692177      2.986462
  H      -8.141438     -3.562707      5.057696
  H      -7.407713     -3.587890      3.455778
  H      -4.930982      4.741163      6.324104
  H      -3.481143      4.304878      7.252543
  H      -5.082869      3.778552      7.810354
  H      -5.317796      2.318921      5.753228
  H      -3.730472      2.850459      5.184199
  H      -4.261849      1.283213      7.778432
  H      -2.663569      1.850853      7.235736
  H      -4.598748     -1.959585      4.871362
  H      -1.192461     -2.501308      6.569938
  H      -1.213087     -2.743441      4.814589
  H      -4.062022     -3.542464      7.108028
  H      -3.676213     -5.253475      7.252858
  H      -2.332851     -2.885973      8.636610
  H      -3.136541     -4.272601      9.360306
  H      -1.026361     -5.209462      9.602617
  H      -0.298505     -3.970808      8.582554
  H      -1.687595     -6.503976      7.563060
  H       0.051731     -6.201474      7.574728
  H      -0.872009     -5.685944      5.305808
  H      -0.174901     -4.286123      6.086648
  N      -5.312909     -2.442156      4.312112
  H      -6.007494     -2.718620      5.021117
  H      -5.788200     -1.738717      3.740190
  H      -2.878327     -1.280741      4.645274
  N      -5.744004     -3.909709      1.689116
  N      -6.540330     -3.834280      0.877485
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017287753699
  N      -3.167098     -3.410442      1.544415
  C      -2.919060     -4.504433      0.600598
  C      -2.494903     -5.749379      1.341792
  N      -3.477462     -6.069346      2.404380
  C      -4.667483     -6.763972      1.865693
  C      -5.804222     -6.775781      2.882781
  N      -5.869162     -5.540846      3.660006
  Mo     -4.366024     -4.158229      3.161002
  N      -3.116827     -4.722199      4.763702
  C      -3.235099     -6.184895      4.853348
  C      -2.844970     -6.819692      3.529537
  H      -4.274322     -6.473950      5.089725
  H      -2.604041     -6.628145      5.638371
  H      -3.130040     -7.884717      3.479547
  H      -1.755220     -6.755949      3.408079
  H      -6.722577     -6.978852      2.303802
  H      -5.673279     -7.649086      3.553288
  H      -4.971730     -6.225921      0.961031
  H      -4.409982     -7.802203      1.575615
  H      -2.114919     -4.265106     -0.115813
  H      -3.809114     -4.723003     -0.028680
  H      -1.537428     -5.548980      1.839944
  H      -2.361948     -6.609236      0.659299
  C       1.976076      0.998234      2.695917
  C       0.902840      1.978413      3.164943
  C       0.000868      1.417100      4.253344
  O      -0.667860      0.199477      3.830056
  C      -1.815703      0.376340      3.114324
  O      -2.301603      1.458868      2.817624
  N      -2.369042     -0.847039      2.831902
  C      -3.434584     -0.986310      1.850145
  C      -3.142533     -2.094254      0.833921
  C      -4.209928     -1.957283     -0.302237
  C      -3.703226     -1.245088     -1.566882
  C      -2.849379     -0.022219     -1.234751
  C      -1.608356     -0.424718     -0.402799
  C      -1.743663     -1.827642      0.211991
  C      -9.241477     -0.733500     11.038798
  C      -9.061414     -2.113940     10.406533
  C      -8.228585     -2.032260      9.143474
  O      -8.090283     -3.374298      8.612581
  C      -7.326178     -3.475438      7.490293
  O      -6.755734     -2.522074      6.958029
  N      -7.292408     -4.757354      7.046993
  C      -6.410108     -5.187301      5.974006
  C      -7.041700     -5.399254      4.567875
  C      -7.926531     -6.663337      4.701618
  C      -8.877013     -7.013523      3.534748
  C      -9.218121     -5.787749      2.678566
  C      -9.325150     -4.559972      3.579432
  C      -7.956308     -4.188863      4.171156
  C      -4.473686      3.930259      6.922404
  C      -4.328103      2.653041      6.096308
  C      -3.664448      1.549058      6.894384
  O      -3.545083      0.396846      6.029700
  C      -2.850691     -0.660703      6.545434
  O      -2.382301     -0.692920      7.674951
  N      -2.792228     -1.652190      5.598769
  C      -1.836918     -2.742445      5.714277
  C      -2.355206     -4.183605      5.923553
  C      -3.215965     -4.252672      7.208702
  C      -2.472953     -3.974791      8.525516
  C      -1.114184     -4.712549      8.626646
  C      -0.921805     -5.712622      7.483827
  C      -1.016223     -4.995193      6.137461
  H       2.617908      0.679389      3.531645
  H       2.619149      1.455462      1.931127
  H       1.524427      0.096049      2.259175
  H       0.278289      2.302939      2.318438
  H       1.372052      2.888716      3.574612
  H      -0.759095      2.150213      4.556224
  H       0.582928      1.106151      5.132385
  H      -1.757149     -1.657163      2.924539
  H      -3.547843     -0.019507      1.346741
  H      -4.391880     -1.210869      2.341439
  H      -4.584378     -2.948252     -0.582921
  H      -5.081275     -1.414689      0.096930
  H      -4.564565     -0.960155     -2.191810
  H      -3.107102     -1.947580     -2.173518
  H      -2.538677      0.492290     -2.155880
  H      -3.464384      0.701883     -0.675559
  H      -1.423937      0.324578      0.381551
  H      -0.712458     -0.421094     -1.042602
  H      -1.558644     -2.565599     -0.580017
  H      -0.956862     -1.993534      0.963625
  H      -9.756524     -0.043771     10.353634
  H      -8.271413     -0.283732     11.296985
  H      -9.836898     -0.798981     11.959111
  H     -10.041947     -2.554058     10.166713
  H      -8.570416     -2.797897     11.116441
  H      -7.227869     -1.621952      9.346477
  H      -8.706492     -1.393323      8.384587
  H      -7.774666     -5.449442      7.610506
  H      -5.949292     -6.139074      6.278297
  H      -5.593791     -4.463133      5.892531
  H      -7.300332     -7.526798      4.968704
  H      -8.550654     -6.466962      5.588627
  H      -9.806840     -7.420777      3.964373
  H      -8.457767     -7.814756      2.909010
  H      -8.435317     -5.608994      1.920833
  H     -10.154685     -5.959292      2.124943
  H     -10.049550     -4.769316      4.387097
  H      -9.722472     -3.693822      3.026310
  H      -8.116425     -3.540486      5.043351
  H      -7.408500     -3.600173      3.429307
  H      -4.946510      4.727135      6.333553
  H      -3.493741      4.298740      7.260158
  H      -5.092214      3.760097      7.816685
  H      -5.316491      2.307096      5.755933
  H      -3.730995      2.846125      5.190751
  H      -4.256717      1.274573      7.782063
  H      -2.661560      1.847023      7.237735
  H      -4.599877     -1.964985      4.874288
  H      -1.183650     -2.503367      6.564503
  H      -1.209070     -2.746059      4.807902
  H      -4.051988     -3.544311      7.103577
  H      -3.667022     -5.256274      7.248657
  H      -2.321406     -2.892201      8.634235
  H      -3.128973     -4.277537      9.356773
  H      -1.020581     -5.219885      9.598696
  H      -0.289944     -3.980807      8.580283
  H      -1.680097     -6.511153      7.558162
  H       0.058818     -6.207837      7.569650
  H      -0.869966     -5.694406      5.303461
  H      -0.165750     -4.294918      6.079064
  N      -5.313054     -2.444905      4.311032
  H      -6.010599     -2.724559      5.015305
  H      -5.785783     -1.738825      3.740227
  H      -2.877537     -1.283970      4.643829
  N      -5.729557     -3.933022      1.678239
  N      -6.516444     -3.882411      0.855569
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017445754823
  N      -3.162611     -3.404650      1.555236
  C      -2.897425     -4.499560      0.616972
  C      -2.479450     -5.743625      1.363410
  N      -3.473942     -6.068574      2.412399
  C      -4.661920     -6.754386      1.860483
  C      -5.811347     -6.759387      2.865407
  N      -5.864350     -5.535699      3.662590
  Mo     -4.360199     -4.156763      3.168566
  N      -3.105338     -4.728266      4.764734
  C      -3.236521     -6.188361      4.862430
  C      -2.855609     -6.831056      3.537749
  H      -4.277816     -6.466651      5.101682
  H      -2.607454     -6.630938      5.649251
  H      -3.158909     -7.890410      3.485135
  H      -1.764543     -6.787212      3.419559
  H      -6.725808     -6.933502      2.270370
  H      -5.707035     -7.644739      3.523663
  H      -4.955500     -6.214531      0.953444
  H      -4.409270     -7.793927      1.570703
  H      -2.081909     -4.256232     -0.085257
  H      -3.775658     -4.720856     -0.027899
  H      -1.530302     -5.538270      1.876083
  H      -2.330940     -6.602507      0.683307
  C       1.979650      0.979314      2.671687
  C       0.912823      1.970348      3.133893
  C       0.009872      1.425138      4.230452
  O      -0.666854      0.207402      3.819790
  C      -1.817539      0.384838      3.108546
  O      -2.300974      1.467785      2.809277
  N      -2.373780     -0.838731      2.833822
  C      -3.442636     -0.983455      1.857784
  C      -3.147154     -2.090310      0.839929
  C      -4.218576     -1.962530     -0.294202
  C      -3.718513     -1.246041     -1.558939
  C      -2.871071     -0.018239     -1.227972
  C      -1.625806     -0.413030     -0.399155
  C      -1.752314     -1.817529      0.214020
  C      -9.296258     -0.752791     11.029079
  C      -9.101680     -2.129882     10.395339
  C      -8.258191     -2.041731      9.139621
  O      -8.117631     -3.381101      8.603635
  C      -7.338085     -3.480843      7.491646
  O      -6.761497     -2.527359      6.967182
  N      -7.296348     -4.762953      7.048764
  C      -6.409113     -5.191879      5.980184
  C      -7.035798     -5.397142      4.570218
  C      -7.922680     -6.662984      4.698879
  C      -8.872608     -7.009327      3.530953
  C      -9.218623     -5.779716      2.681969
  C      -9.321121     -4.555428      3.587820
  C      -7.951474     -4.185563      4.177340
  C      -4.451346      3.931425      6.921619
  C      -4.306198      2.653384      6.096789
  C      -3.637162      1.551955      6.893558
  O      -3.524194      0.397618      6.031486
  C      -2.829361     -0.660518      6.545155
  O      -2.354365     -0.692598      7.671505
  N      -2.781964     -1.654751      5.599682
  C      -1.826258     -2.745379      5.710518
  C      -2.344959     -4.185692      5.924111
  C      -3.204593     -4.249764      7.209944
  C      -2.460699     -3.969836      8.526168
  C      -1.103897     -4.709684      8.629012
  C      -0.911308     -5.710912      7.488385
  C      -1.008008     -4.998148      6.139564
  H       2.624460      0.667879      3.508224
  H       2.621348      1.425026      1.898509
  H       1.521986      0.073141      2.248904
  H       0.287351      2.289606      2.285941
  H       1.388363      2.882773      3.532132
  H      -0.744962      2.166110      4.528176
  H       0.593127      1.117736      5.109908
  H      -1.758445     -1.647271      2.923170
  H      -3.566188     -0.015117      1.358658
  H      -4.395702     -1.220093      2.352450
  H      -4.587319     -2.955833     -0.573229
  H      -5.090998     -1.424923      0.109529
  H      -4.581739     -0.963568     -2.182964
  H      -3.119441     -1.944472     -2.167635
  H      -2.566504      0.498533     -2.149990
  H      -3.489539      0.701635     -0.666909
  H      -1.444247      0.335993      0.386313
  H      -0.731044     -0.404541     -1.040251
  H      -1.569726     -2.553276     -0.580166
  H      -0.961605     -1.981775      0.962188
  H      -9.810396     -0.065766     10.340447
  H      -8.330788     -0.297907     11.296233
  H      -9.898515     -0.822200     11.944703
  H     -10.077253     -2.575390     10.143784
  H      -8.613889     -2.812730     11.108725
  H      -7.258561     -1.632523      9.351272
  H      -8.730250     -1.399244      8.379743
  H      -7.786984     -5.455784      7.603825
  H      -5.951896     -6.144288      6.287548
  H      -5.590931     -4.468199      5.907262
  H      -7.296551     -7.528990      4.961159
  H      -8.546609     -6.472494      5.587735
  H      -9.800821     -7.421629      3.959763
  H      -8.452588     -7.806409      2.900252
  H      -8.439747     -5.597567      1.921912
  H     -10.158008     -5.949548      2.134615
  H     -10.040899     -4.766855      4.397783
  H      -9.719636     -3.689593      3.037014
  H      -8.109862     -3.540963      5.053563
  H      -7.402806     -3.596252      3.435395
  H      -4.932077      4.725239      6.335168
  H      -3.470453      4.304992      7.251041
  H      -5.063243      3.760274      7.819939
  H      -5.295557      2.305348      5.761409
  H      -3.713390      2.845220      5.188588
  H      -4.222936      1.280840      7.786266
  H      -2.631914      1.850984      7.228939
  H      -4.599899     -1.967150      4.886784
  H      -1.168527     -2.506050      6.557034
  H      -1.204734     -2.752133      4.799650
  H      -4.039720     -3.541054      7.101961
  H      -3.655596     -5.252915      7.252957
  H      -2.306290     -2.887979      8.631564
  H      -3.117701     -4.269299      9.357325
  H      -1.011310     -5.216261      9.601575
  H      -0.278925     -3.979366      8.582178
  H      -1.667597     -6.510828      7.563851
  H       0.069919     -6.204421      7.574547
  H      -0.867190     -5.701901      5.308703
  H      -0.156003     -4.300618      6.073880
  N      -5.311215     -2.447857      4.321093
  H      -6.008655     -2.732158      5.023728
  H      -5.784781     -1.741475      3.751049
  H      -2.875302     -1.286689      4.645197
  N      -5.726541     -3.929456      1.687837
  N      -6.520263     -3.869766      0.872258
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017508402286
  N      -3.161530     -3.390874      1.572025
  C      -2.884585     -4.482943      0.633941
  C      -2.470461     -5.727931      1.380389
  N      -3.473006     -6.063181      2.417870
  C      -4.659098     -6.739745      1.852292
  C      -5.821079     -6.740616      2.845042
  N      -5.858824     -5.533023      3.668349
  Mo     -4.355209     -4.155517      3.181408
  N      -3.090923     -4.735689      4.766082
  C      -3.228149     -6.194277      4.866563
  C      -2.862293     -6.838986      3.538016
  H      -4.268605     -6.468050      5.113634
  H      -2.593768     -6.638122      5.648455
  H      -3.181958     -7.892957      3.482252
  H      -1.771096     -6.812284      3.415596
  H      -6.732790     -6.880293      2.235200
  H      -5.744239     -7.641439      3.485735
  H      -4.940668     -6.195360      0.944044
  H      -4.411182     -7.779961      1.560538
  H      -2.060598     -4.236459     -0.056721
  H      -3.754804     -4.704059     -0.021396
  H      -1.528360     -5.518940      1.904452
  H      -2.308909     -6.583315      0.698610
  C       1.973757      0.954756      2.672120
  C       0.916384      1.956144      3.133247
  C       0.013013      1.423384      4.235315
  O      -0.673855      0.209138      3.832042
  C      -1.827076      0.391173      3.125703
  O      -2.307275      1.475860      2.827790
  N      -2.387788     -0.830906      2.853838
  C      -3.460444     -0.974974      1.882453
  C      -3.161985     -2.075971      0.857842
  C      -4.242830     -1.956307     -0.268107
  C      -3.759395     -1.227974     -1.532237
  C      -2.921756      0.006800     -1.201161
  C      -1.665716     -0.379780     -0.384578
  C      -1.774757     -1.788897      0.222157
  C      -9.406734     -0.760161     10.977894
  C      -9.183679     -2.136911     10.353943
  C      -8.312246     -2.046272      9.117264
  O      -8.155404     -3.385689      8.586845
  C      -7.353197     -3.484151      7.490211
  O      -6.779335     -2.527768      6.968741
  N      -7.294091     -4.767343      7.052921
  C      -6.402302     -5.190708      5.987056
  C      -7.028787     -5.402692      4.577523
  C      -7.906473     -6.676128      4.710886
  C      -8.855130     -7.033183      3.546147
  C      -9.222205     -5.806440      2.702084
  C      -9.327832     -4.583620      3.608530
  C      -7.956803     -4.200633      4.185729
  C      -4.374147      3.940902      6.882633
  C      -4.240454      2.656409      6.066021
  C      -3.558572      1.561751      6.862127
  O      -3.461654      0.399352      6.009222
  C      -2.769172     -0.659454      6.524933
  O      -2.282518     -0.686751      7.646229
  N      -2.741231     -1.661892      5.586820
  C      -1.793906     -2.759936      5.696788
  C      -2.324742     -4.193815      5.921764
  C      -3.180683     -4.241601      7.210260
  C      -2.429509     -3.960850      8.522019
  C      -1.079573     -4.712879      8.625757
  C      -0.899314     -5.722751      7.491222
  C      -0.995999     -5.019586      6.136744
  H       2.621060      0.645288      3.507337
  H       2.614153      1.390547      1.892527
  H       1.507689      0.048743      2.258709
  H       0.290195      2.275342      2.285889
  H       1.400030      2.867136      3.524445
  H      -0.735061      2.171221      4.531883
  H       0.596887      1.115327      5.113970
  H      -1.771625     -1.639839      2.937229
  H      -3.593733     -0.003723      1.391028
  H      -4.409433     -1.224005      2.379551
  H      -4.601524     -2.952876     -0.548660
  H      -5.118461     -1.431237      0.146287
  H      -4.629255     -0.949644     -2.148227
  H      -3.158125     -1.916875     -2.149763
  H      -2.630898      0.531692     -2.123268
  H      -3.543111      0.717156     -0.631167
  H      -1.485302      0.366554      0.403606
  H      -0.775565     -0.359647     -1.032115
  H      -1.594865     -2.518931     -0.577818
  H      -0.976097     -1.951623      0.962328
  H      -9.911002     -0.080814     10.274239
  H      -8.452052     -0.295306     11.266964
  H     -10.030342     -0.831380     11.879270
  H     -10.148765     -2.592824     10.080371
  H      -8.706238     -2.812224     11.081573
  H      -7.318821     -1.632623      9.349761
  H      -8.770559     -1.407249      8.345828
  H      -7.788137     -5.462608      7.601857
  H      -5.939027     -6.139157      6.296739
  H      -5.589255     -4.461310      5.914032
  H      -7.271873     -7.536447      4.972786
  H      -8.529284     -6.490117      5.601408
  H      -9.776250     -7.458460      3.977581
  H      -8.426596     -7.823342      2.912791
  H      -8.452087     -5.615251      1.935952
  H     -10.164877     -5.985834      2.163893
  H     -10.038538     -4.800020      4.425122
  H      -9.737820     -3.723231      3.057871
  H      -8.112926     -3.553765      5.060678
  H      -7.417597     -3.610751      3.437386
  H      -4.868017      4.728718      6.298096
  H      -3.388474      4.320683      7.191325
  H      -4.970003      3.775875      7.792905
  H      -5.234734      2.304273      5.748594
  H      -3.661587      2.840876      5.147450
  H      -4.129600      1.299508      7.767070
  H      -2.547193      1.862365      7.177872
  H      -4.599144     -1.968755      4.908191
  H      -1.129094     -2.521839      6.538208
  H      -1.178713     -2.777570      4.781649
  H      -4.009025     -3.525383      7.099500
  H      -3.641079     -5.240118      7.261033
  H      -2.264014     -2.879894      8.620288
  H      -3.087596     -4.249094      9.356420
  H      -0.988682     -5.214590      9.601077
  H      -0.247917     -3.990530      8.572577
  H      -1.661473     -6.516644      7.573872
  H       0.078334     -6.223617      7.577457
  H      -0.869684     -5.732323      5.311106
  H      -0.135748     -4.333405      6.058951
  N      -5.308641     -2.452179      4.342443
  H      -6.003193     -2.741149      5.045620
  H      -5.785653     -1.747044      3.774174
  H      -2.841126     -1.298750      4.630819
  N      -5.727016     -3.916746      1.706384
  N      -6.528153     -3.844171      0.899215
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017464965770
  N      -3.134785     -3.395366      1.576151
  C      -2.853911     -4.492514      0.645606
  C      -2.455366     -5.735441      1.400983
  N      -3.471136     -6.070802      2.425107
  C      -4.659206     -6.728747      1.843641
  C      -5.840361     -6.706649      2.817046
  N      -5.846269     -5.518013      3.669901
  Mo     -4.333070     -4.158526      3.184140
  N      -3.064654     -4.747636      4.759823
  C      -3.217735     -6.203460      4.869138
  C      -2.874626     -6.859855      3.541629
  H      -4.259004     -6.465239      5.124776
  H      -2.580649     -6.650798      5.646793
  H      -3.222182     -7.904688      3.489442
  H      -1.784003     -6.862436      3.410657
  H      -6.748473     -6.792757      2.188851
  H      -5.810084     -7.624852      3.437620
  H      -4.915418     -6.180748      0.929740
  H      -4.426708     -7.773975      1.556496
  H      -2.018022     -4.257438     -0.032779
  H      -3.717363     -4.710875     -0.018017
  H      -1.521509     -5.525401      1.937709
  H      -2.284173     -6.591916      0.721800
  C       1.966994      0.996617      2.614084
  C       0.905347      1.991520      3.078385
  C       0.012788      1.455267      4.186814
  O      -0.665430      0.234328      3.791649
  C      -1.825789      0.402951      3.093094
  O      -2.320604      1.481305      2.797358
  N      -2.377548     -0.825649      2.832071
  C      -3.458652     -0.984438      1.872510
  C      -3.153840     -2.087435      0.851118
  C      -4.245225     -1.988895     -0.265353
  C      -3.783428     -1.257882     -1.535402
  C      -2.959503     -0.010248     -1.215894
  C      -1.689495     -0.378211     -0.412004
  C      -1.776092     -1.787387      0.200475
  C      -9.510129     -0.717860     10.886321
  C      -9.262517     -2.096939     10.277156
  C      -8.338113     -2.014472      9.078332
  O      -8.171742     -3.356016      8.556478
  C      -7.338666     -3.459887      7.481222
  O      -6.759462     -2.504231      6.964622
  N      -7.264503     -4.744883      7.054338
  C      -6.373501     -5.165850      5.988697
  C      -7.010625     -5.387664      4.585159
  C      -7.885573     -6.662382      4.734944
  C      -8.844326     -7.028604      3.583142
  C      -9.234866     -5.805309      2.744830
  C      -9.327383     -4.580699      3.647032
  C      -7.946491     -4.192865      4.196681
  C      -4.362580      3.907550      6.989592
  C      -4.240064      2.627599      6.164394
  C      -3.533911      1.533633      6.942285
  O      -3.454525      0.374491      6.083542
  C      -2.753906     -0.687797      6.581677
  O      -2.240363     -0.721432      7.690760
  N      -2.742182     -1.680762      5.633469
  C      -1.786306     -2.773774      5.712239
  C      -2.306876     -4.212194      5.923492
  C      -3.164723     -4.277489      7.208660
  C      -2.416859     -4.003897      8.522915
  C      -1.061492     -4.747121      8.624175
  C      -0.871751     -5.746085      7.481779
  C      -0.973409     -5.034143      6.130980
  H       2.623430      0.697887      3.446028
  H       2.597516      1.432344      1.826880
  H       1.504766      0.085098      2.209678
  H       0.271435      2.302034      2.233424
  H       1.383837      2.907599      3.462614
  H      -0.740563      2.196626      4.484994
  H       0.603544      1.155833      5.063908
  H      -1.751559     -1.627893      2.907990
  H      -3.611773     -0.016356      1.380443
  H      -4.399170     -1.248435      2.378822
  H      -4.588432     -2.992871     -0.539489
  H      -5.126945     -1.478976      0.156945
  H      -4.661481     -0.992445     -2.143669
  H      -3.179271     -1.940077     -2.157757
  H      -2.687206      0.516088     -2.143078
  H      -3.584089      0.693123     -0.641045
  H      -1.510655      0.372994      0.371779
  H      -0.805355     -0.348501     -1.068276
  H      -1.598027     -2.518534     -0.599511
  H      -0.968148     -1.940783      0.932450
  H      -9.979080     -0.039148     10.157989
  H      -8.569068     -0.254606     11.219626
  H     -10.175953     -0.784515     11.757396
  H     -10.215622     -2.551459      9.962384
  H      -8.818629     -2.770079     11.027928
  H      -7.351627     -1.609234      9.351974
  H      -8.759248     -1.373104      8.287434
  H      -7.768083     -5.439779      7.596158
  H      -5.906068     -6.112621      6.296939
  H      -5.563126     -4.434932      5.907125
  H      -7.243975     -7.518183      4.995111
  H      -8.498287     -6.472693      5.631230
  H      -9.757138     -7.459997      4.025675
  H      -8.415375     -7.815343      2.946874
  H      -8.478908     -5.610547      1.966069
  H     -10.186462     -5.990835      2.223000
  H     -10.024304     -4.792381      4.476894
  H      -9.746696     -3.725594      3.094896
  H      -8.086828     -3.537210      5.066475
  H      -7.419956     -3.609540      3.435610
  H      -4.878629      4.693934      6.420171
  H      -3.372510      4.296203      7.275558
  H      -4.934394      3.734361      7.914135
  H      -5.239219      2.268141      5.867268
  H      -3.682203      2.819485      5.234007
  H      -4.082093      1.265303      7.860028
  H      -2.515317      1.836201      7.234409
  H      -4.566844     -1.955342      4.904644
  H      -1.113443     -2.543798      6.550196
  H      -1.181368     -2.773056      4.789997
  H      -3.997373     -3.565460      7.101689
  H      -3.619589     -5.279337      7.249269
  H      -2.258943     -2.922329      8.632084
  H      -3.075888     -4.304635      9.352749
  H      -0.968899     -5.256658      9.595295
  H      -0.234672     -4.018090      8.580537
  H      -1.628102     -6.547236      7.555536
  H       0.109883     -6.240223      7.566575
  H      -0.845730     -5.740649      5.300243
  H      -0.115065     -4.344945      6.056381
  N      -5.276035     -2.441882      4.341134
  H      -5.972382     -2.722116      5.045636
  H      -5.748065     -1.739442      3.766452
  H      -2.861969     -1.304169      4.683742
  N      -5.706630     -3.897335      1.712074
  N      -6.515776     -3.802499      0.915483
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017553275358
  N      -3.145010     -3.407187      1.554280
  C      -2.852375     -4.511922      0.636944
  C      -2.461406     -5.747066      1.409362
  N      -3.485673     -6.072966      2.429122
  C      -4.669310     -6.735768      1.842843
  C      -5.857151     -6.707185      2.807543
  N      -5.861675     -5.518372      3.659691
  Mo     -4.354894     -4.155114      3.164082
  N      -3.092208     -4.721734      4.751512
  C      -3.246973     -6.177292      4.875851
  C      -2.896678     -6.849017      3.558993
  H      -4.290426     -6.435641      5.128730
  H      -2.615361     -6.618497      5.661123
  H      -3.245119     -7.894408      3.518304
  H      -1.805353     -6.853659      3.433116
  H      -6.762751     -6.792829      2.176183
  H      -5.831874     -7.623904      3.429975
  H      -4.916755     -6.194109      0.922870
  H      -4.433876     -7.783018      1.565914
  H      -2.008961     -4.283737     -0.035419
  H      -3.709020     -4.737230     -0.033251
  H      -1.531847     -5.532665      1.951664
  H      -2.285577     -6.610065      0.739458
  C       1.972346      0.939860      2.723121
  C       0.906918      1.943748      3.158515
  C      -0.020833      1.414201      4.240774
  O      -0.698697      0.199517      3.826571
  C      -1.837570      0.378781      3.096337
  O      -2.311799      1.461710      2.784073
  N      -2.395593     -0.844027      2.820715
  C      -3.452075     -0.989995      1.831521
  C      -3.137845     -2.101514      0.823648
  C      -4.199438     -1.992924     -0.320444
  C      -3.699508     -1.271046     -1.581283
  C      -2.867582     -0.033197     -1.246037
  C      -1.622039     -0.415518     -0.410964
  C      -1.741056     -1.820641      0.204825
  C      -9.368706     -0.827325     11.031592
  C      -9.167757     -2.194554     10.379167
  C      -8.247963     -2.103066      9.177510
  O      -8.122502     -3.432292      8.613915
  C      -7.304884     -3.523191      7.526005
  O      -6.697565     -2.568189      7.040668
  N      -7.260129     -4.797401      7.064624
  C      -6.379868     -5.209288      5.985878
  C      -7.023695     -5.387693      4.579399
  C      -7.918279     -6.649800      4.701129
  C      -8.885186     -6.970803      3.542287
  C      -9.260553     -5.719477      2.738329
  C      -9.328854     -4.516289      3.672042
  C      -7.936787     -4.166290      4.218052
  C      -4.440980      3.943347      6.897282
  C      -4.311373      2.656931      6.083211
  C      -3.596747      1.574419      6.869399
  O      -3.508015      0.408715      6.019854
  C      -2.798698     -0.643378      6.527576
  O      -2.289251     -0.663370      7.639266
  N      -2.781118     -1.646893      5.591295
  C      -1.820222     -2.734280      5.682312
  C      -2.334079     -4.172723      5.909286
  C      -3.190027     -4.229872      7.196364
  C      -2.442354     -3.934698      8.505817
  C      -1.080535     -4.665500      8.612994
  C      -0.885708     -5.677817      7.482439
  C      -0.993528     -4.982369      6.123916
  H       2.601209      0.633099      3.573226
  H       2.629675      1.370725      1.955316
  H       1.513423      0.033935      2.302705
  H       0.300103      2.260961      2.296279
  H       1.382511      2.854878      3.557919
  H      -0.776037      2.161852      4.518625
  H       0.542011      1.110209      5.134637
  H      -1.784178     -1.654686      2.916794
  H      -3.575538     -0.023222      1.330146
  H      -4.409895     -1.233637      2.313098
  H      -4.545252     -2.993847     -0.601783
  H      -5.087503     -1.473894      0.075751
  H      -4.560843     -0.997989     -2.209630
  H      -3.089727     -1.962318     -2.187611
  H      -2.565792      0.486485     -2.167800
  H      -3.496240      0.680336     -0.688595
  H      -1.451723      0.336817      0.373353
  H      -0.722657     -0.399460     -1.046634
  H      -1.551010     -2.557744     -0.587194
  H      -0.953300     -1.980249      0.957096
  H      -9.819404     -0.111768     10.327525
  H      -8.412473     -0.403628     11.373686
  H     -10.032479     -0.901323     11.903599
  H     -10.136418     -2.609385     10.057959
  H      -8.740314     -2.903701     11.105792
  H      -7.248926     -1.735261      9.457906
  H      -8.654171     -1.425648      8.409519
  H      -7.776995     -5.495015      7.589908
  H      -5.929876     -6.172656      6.267545
  H      -5.555520     -4.493819      5.918609
  H      -7.290449     -7.521397      4.940606
  H      -8.526709     -6.469404      5.602174
  H      -9.802617     -7.401890      3.975033
  H      -8.467533     -7.745078      2.883657
  H      -8.505020     -5.516106      1.960934
  H     -10.216536     -5.876421      2.214878
  H     -10.023608     -4.738184      4.501458
  H      -9.738436     -3.639197      3.147208
  H      -8.057541     -3.520438      5.098062
  H      -7.403880     -3.580151      3.463168
  H      -4.961770      4.721461      6.321314
  H      -3.453394      4.340189      7.179480
  H      -5.010671      3.774777      7.824091
  H      -5.308046      2.287767      5.790808
  H      -3.756162      2.845136      5.150240
  H      -4.142640      1.308952      7.789337
  H      -2.580578      1.887304      7.158769
  H      -4.610931     -1.936203      4.863216
  H      -1.147958     -2.491523      6.517203
  H      -1.214651     -2.739750      4.760611
  H      -4.028103     -3.525137      7.083669
  H      -3.638176     -5.234276      7.249256
  H      -2.293402     -2.850366      8.602320
  H      -3.096777     -4.230745      9.341125
  H      -0.981856     -5.161553      9.590372
  H      -0.259761     -3.930290      8.558313
  H      -1.636950     -6.482633      7.567715
  H       0.099239     -6.164309      7.571841
  H      -0.858947     -5.696299      5.300770
  H      -0.141211     -4.286403      6.042541
  N      -5.312436     -2.427122      4.294695
  H      -6.020366     -2.698679      4.991516
  H      -5.775746     -1.729315      3.707166
  H      -2.901442     -1.282368      4.637625
  N      -5.721675     -3.921423      1.681396
  N      -6.525373     -3.849384      0.877100
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017311504708
  N      -3.186238     -3.381930      1.579241
  C      -2.893190     -4.468962      0.641312
  C      -2.479312     -5.713472      1.388755
  N      -3.485254     -6.065842      2.418539
  C      -4.668153     -6.738869      1.843661
  C      -5.841095     -6.735513      2.826551
  N      -5.849224     -5.557800      3.693529
  Mo     -4.363746     -4.169190      3.198319
  N      -3.070377     -4.744232      4.758450
  C      -3.204573     -6.203929      4.862307
  C      -2.869838     -6.852360      3.529019
  H      -4.239605     -6.479447      5.131610
  H      -2.553287     -6.649395      5.629057
  H      -3.210302     -7.900224      3.479488
  H      -1.780534     -6.846457      3.386007
  H      -6.751834     -6.822649      2.205194
  H      -5.800274     -7.658895      3.435658
  H      -4.937400     -6.194578      0.931800
  H      -4.420977     -7.780080      1.555228
  H      -2.059320     -4.219531     -0.038617
  H      -3.755799     -4.691617     -0.023864
  H      -1.543915     -5.498128      1.922790
  H      -2.303614     -6.563749      0.703688
  C       1.976272      0.917400      2.694007
  C       0.925624      1.930983      3.142843
  C       0.009252      1.411939      4.239724
  O      -0.687357      0.203440      3.837668
  C      -1.835790      0.393962      3.126112
  O      -2.299908      1.482238      2.815770
  N      -2.409480     -0.823255      2.857656
  C      -3.478646     -0.957673      1.881372
  C      -3.188005     -2.066397      0.863402
  C      -4.262225     -1.941317     -0.268720
  C      -3.774106     -1.211524     -1.530032
  C      -2.927561      0.015863     -1.195618
  C      -1.675372     -0.383690     -0.379058
  C      -1.797428     -1.791073      0.228767
  C      -9.446008     -0.617589     10.842128
  C      -9.238984     -2.010728     10.249496
  C      -8.320590     -1.965343      9.044571
  O      -8.185028     -3.316569      8.538896
  C      -7.367417     -3.446473      7.456669
  O      -6.762527     -2.509172      6.935512
  N      -7.307452     -4.740172      7.053074
  C      -6.409977     -5.190947      6.004832
  C      -7.026880     -5.426374      4.594323
  C      -7.898463     -6.702338      4.735378
  C      -8.833630     -7.075644      3.565867
  C      -9.223727     -5.852835      2.724715
  C      -9.333453     -4.627137      3.628070
  C      -7.956820     -4.231783      4.181329
  C      -4.426548      3.888562      7.009110
  C      -4.293707      2.617032      6.172587
  C      -3.562449      1.527591      6.931853
  O      -3.471167      0.376032      6.062537
  C      -2.748107     -0.677041      6.548326
  O      -2.234769     -0.708228      7.657787
  N      -2.738269     -1.674283      5.604670
  C      -1.776996     -2.762555      5.679350
  C      -2.288550     -4.202793      5.905442
  C      -3.117787     -4.268281      7.210326
  C      -2.343255     -3.980621      8.506350
  C      -0.979330     -4.710913      8.578466
  C      -0.808925     -5.717038      7.438459
  C      -0.944730     -5.013506      6.087339
  H       2.614684      0.607173      3.535297
  H       2.625759      1.341425      1.915821
  H       1.504312      0.014100      2.281982
  H       0.309488      2.252133      2.289109
  H       1.414864      2.838763      3.534226
  H      -0.733704      2.168232      4.528091
  H       0.582447      1.103878      5.125266
  H      -1.806622     -1.641269      2.946878
  H      -3.597465      0.011559      1.384448
  H      -4.432671     -1.191251      2.373263
  H      -4.617991     -2.937191     -0.555055
  H      -5.141987     -1.419881      0.140465
  H      -4.643551     -0.926409     -2.143338
  H      -3.177951     -1.901974     -2.150416
  H      -2.632031      0.540583     -2.116493
  H      -3.543365      0.730166     -0.624786
  H      -1.488249      0.361606      0.408122
  H      -0.784779     -0.371132     -1.026187
  H      -1.622750     -2.524852     -0.569326
  H      -1.001284     -1.960642      0.970223
  H      -9.900557      0.064829     10.108066
  H      -8.491182     -0.175301     11.164060
  H     -10.108677     -0.657125     11.717537
  H     -10.205978     -2.444155      9.948323
  H      -8.807315     -2.685655     11.005443
  H      -7.324016     -1.579065      9.308639
  H      -8.730258     -1.324372      8.248304
  H      -7.824776     -5.417935      7.601443
  H      -5.955776     -6.137552      6.331902
  H      -5.591967     -4.469419      5.923004
  H      -7.260161     -7.554480      5.013971
  H      -8.529910     -6.507225      5.617484
  H      -9.747314     -7.522371      3.991167
  H      -8.382709     -7.853141      2.932589
  H      -8.460947     -5.653323      1.952266
  H     -10.167083     -6.044148      2.191738
  H     -10.033456     -4.844281      4.454386
  H      -9.756592     -3.771880      3.077964
  H      -8.102350     -3.557987      5.038278
  H      -7.425671     -3.660008      3.412165
  H      -4.958113      4.671466      6.452072
  H      -3.440048      4.287686      7.287958
  H      -4.985624      3.700096      7.938076
  H      -5.289389      2.245404      5.884646
  H      -3.749981      2.825480      5.237685
  H      -4.096419      1.243227      7.852424
  H      -2.546954      1.845041      7.215818
  H      -4.622219     -1.980016      4.936805
  H      -1.093798     -2.524038      6.505874
  H      -1.183129     -2.763951      4.750126
  H      -3.957481     -3.562500      7.120403
  H      -3.564777     -5.272649      7.266778
  H      -2.193150     -2.897159      8.606519
  H      -2.978676     -4.282550      9.353802
  H      -0.858842     -5.212099      9.550847
  H      -0.160622     -3.975016      8.508846
  H      -1.558205     -6.521729      7.535870
  H       0.177270     -6.204216      7.503351
  H      -0.827884     -5.723125      5.257553
  H      -0.094695     -4.316516      5.991659
  N      -5.326398     -2.473714      4.374758
  H      -6.015017     -2.768786      5.081193
  H      -5.814542     -1.775660      3.807022
  H      -2.867758     -1.306018      4.655579
  N      -5.759672     -3.928914      1.745312
  N      -6.576055     -3.863054      0.952909
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017848461820
  N      -3.147526     -3.378204      1.576624
  C      -2.857127     -4.473109      0.646997
  C      -2.461140     -5.717237      1.404021
  N      -3.481225     -6.055649      2.423764
  C      -4.665407     -6.715689      1.837225
  C      -5.851069     -6.692445      2.805190
  N      -5.850175     -5.516154      3.674649
  Mo     -4.346963     -4.144875      3.185618
  N      -3.076406     -4.731164      4.760856
  C      -3.225659     -6.188562      4.869952
  C      -2.886700     -6.846315      3.542398
  H      -4.265762     -6.452079      5.131555
  H      -2.584931     -6.635578      5.644999
  H      -3.241340     -7.889254      3.493135
  H      -1.796241     -6.856159      3.409630
  H      -6.755855     -6.763089      2.172584
  H      -5.833144     -7.616706      3.414287
  H      -4.916391     -6.172506      0.919487
  H      -4.428262     -7.761367      1.556471
  H      -2.016292     -4.235559     -0.027023
  H      -3.715790     -4.691867     -0.024339
  H      -1.529945     -5.507559      1.946835
  H      -2.285723     -6.572258      0.724579
  C       2.004702      0.926953      2.633155
  C       0.957607      1.939621      3.093067
  C       0.053210      1.419303      4.199754
  O      -0.645929      0.209764      3.804813
  C      -1.802427      0.397544      3.105331
  O      -2.276029      1.484505      2.805144
  N      -2.373022     -0.821437      2.839485
  C      -3.447747     -0.961138      1.869897
  C      -3.154517     -2.069136      0.852210
  C      -4.238985     -1.958531     -0.270290
  C      -3.766209     -1.231179     -1.539096
  C      -2.925690      0.004262     -1.217841
  C      -1.663990     -0.380713     -0.409016
  C      -1.770318     -1.786201      0.206269
  C      -9.543863     -0.785860     10.936628
  C      -9.287943     -2.160444     10.319959
  C      -8.368815     -2.062533      9.118721
  O      -8.187978     -3.398935      8.588089
  C      -7.365239     -3.482551      7.504771
  O      -6.800694     -2.514833      6.993997
  N      -7.276943     -4.763648      7.067967
  C      -6.383639     -5.168659      5.996798
  C      -7.017600     -5.391760      4.591680
  C      -7.878742     -6.674259      4.737145
  C      -8.838455     -7.042801      3.586038
  C      -9.260385     -5.814530      2.768669
  C      -9.352092     -4.599027      3.686809
  C      -7.962736     -4.199942      4.203708
  C      -4.375896      3.929373      6.931090
  C      -4.247662      2.648978      6.107474
  C      -3.535753      1.559096      6.884438
  O      -3.446831      0.398831      6.026944
  C      -2.746606     -0.659767      6.533766
  O      -2.246424     -0.685599      7.649442
  N      -2.729656     -1.662850      5.596625
  C      -1.779339     -2.759444      5.694403
  C      -2.308184     -4.194046      5.917433
  C      -3.160201     -4.247506      7.207908
  C      -2.404685     -3.965368      8.516383
  C      -1.050251     -4.710311      8.613053
  C      -0.872071     -5.721245      7.478672
  C      -0.978091     -5.021028      6.123259
  H       2.652490      0.616847      3.467740
  H       2.645735      1.352067      1.848139
  H       1.529054      0.023107      2.226079
  H       0.331943      2.260480      2.245849
  H       1.450226      2.847874      3.479347
  H      -0.687477      2.174771      4.495803
  H       0.636309      1.111522      5.079192
  H      -1.764946     -1.636140      2.922724
  H      -3.576250      0.007567      1.373823
  H      -4.397626     -1.202134      2.368398
  H      -4.588833     -2.959470     -0.548115
  H      -5.119511     -1.442236      0.144251
  H      -4.641992     -0.955105     -2.147420
  H      -3.170204     -1.920564     -2.160876
  H      -2.641354      0.525816     -2.143876
  H      -3.542160      0.717373     -0.646270
  H      -1.476717      0.370121      0.373023
  H      -0.778681     -0.364471     -1.063363
  H      -1.595886     -2.520931     -0.590872
  H      -0.967365     -1.946494      0.942297
  H     -10.019538     -0.106628     10.213345
  H      -8.605771     -0.316897     11.269412
  H     -10.206847     -0.863383     11.808898
  H     -10.238704     -2.620928     10.007564
  H      -8.835783     -2.833999     11.065084
  H      -7.386036     -1.648725      9.392333
  H      -8.797937     -1.420086      8.333800
  H      -7.771770     -5.467201      7.605386
  H      -5.903905     -6.111395      6.298762
  H      -5.582431     -4.427266      5.918559
  H      -7.229465     -7.525152      4.993554
  H      -8.492358     -6.492439      5.634690
  H      -9.737084     -7.503018      4.028541
  H      -8.396409     -7.808671      2.932993
  H      -8.521108     -5.601497      1.977844
  H     -10.217242     -6.007027      2.260591
  H     -10.025470     -4.829386      4.530963
  H      -9.797092     -3.741645      3.158544
  H      -8.088825     -3.528431      5.064909
  H      -7.453298     -3.626519      3.422429
  H      -4.894610      4.712300      6.361777
  H      -3.387996      4.321409      7.215743
  H      -4.945531      3.754521      7.856321
  H      -5.244472      2.285304      5.812490
  H      -3.692358      2.843521      5.176387
  H      -4.082704      1.288758      7.801702
  H      -2.520204      1.869011      7.177056
  H      -4.594343     -1.941642      4.904632
  H      -1.108506     -2.523052      6.531591
  H      -1.169587     -2.771584      4.775689
  H      -3.990910     -3.533328      7.101955
  H      -3.618424     -5.247088      7.258933
  H      -2.244179     -2.883605      8.616473
  H      -3.057474     -4.258198      9.353583
  H      -0.951601     -5.210309      9.588435
  H      -0.222391     -3.983751      8.555512
  H      -1.631297     -6.517658      7.566240
  H       0.107572     -6.218775      7.561150
  H      -0.858803     -5.736015      5.298405
  H      -0.117626     -4.335968      6.037168
  N      -5.299744     -2.430777      4.340007
  H      -5.998196     -2.711722      5.042031
  H      -5.773507     -1.730612      3.762760
  H      -2.838497     -1.298156      4.642948
  N      -5.718139     -3.903359      1.709070
  N      -6.520827     -3.836481      0.902909
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017707937959
  N      -3.139198     -3.407965      1.559012
  C      -2.852971     -4.506171      0.631990
  C      -2.463802     -5.749662      1.393216
  N      -3.485601     -6.084267      2.413079
  C      -4.672164     -6.741041      1.826881
  C      -5.860912     -6.707473      2.792186
  N      -5.847312     -5.533918      3.664924
  Mo     -4.340877     -4.170865      3.169550
  N      -3.070087     -4.751807      4.743737
  C      -3.221803     -6.208536      4.858466
  C      -2.892269     -6.873818      3.532899
  H      -4.261478     -6.468873      5.124914
  H      -2.579126     -6.655517      5.631729
  H      -3.255453     -7.913921      3.490572
  H      -1.802644     -6.893152      3.394051
  H      -6.766673     -6.765312      2.158154
  H      -5.854458     -7.634138      3.398816
  H      -4.917118     -6.199663      0.906142
  H      -4.440134     -7.789158      1.550776
  H      -2.009445     -4.277361     -0.040409
  H      -3.712181     -4.722383     -0.038822
  H      -1.533009     -5.541280      1.936585
  H      -2.290270     -6.606712      0.715424
  C       1.947678      0.982950      2.752259
  C       0.871889      1.960863      3.220406
  C      -0.040396      1.391939      4.295585
  O      -0.705717      0.179347      3.855779
  C      -1.851447      0.361555      3.137534
  O      -2.342466      1.445788      2.856918
  N      -2.400268     -0.860867      2.844039
  C      -3.462545     -0.999569      1.860561
  C      -3.147646     -2.097266      0.838138
  C      -4.221260     -1.987707     -0.294374
  C      -3.741688     -1.245879     -1.552500
  C      -2.917028     -0.004703     -1.212386
  C      -1.659627     -0.384573     -0.393923
  C      -1.759060     -1.796166      0.208985
  C      -9.347794     -0.630260     10.874575
  C      -9.153276     -2.019291     10.268049
  C      -8.216899     -1.974177      9.076718
  O      -8.095548     -3.321521      8.556870
  C      -7.274986     -3.450295      7.475578
  O      -6.666824     -2.512820      6.958395
  N      -7.237517     -4.738138      7.052412
  C      -6.363538     -5.185143      5.983861
  C      -7.010669     -5.397157      4.583591
  C      -7.895013     -6.663975      4.731809
  C      -8.867501     -7.012896      3.586149
  C      -9.273143     -5.775572      2.774740
  C      -9.334395     -4.559107      3.693213
  C      -7.934021     -4.188316      4.202699
  C      -4.503612      3.873127      6.956411
  C      -4.365465      2.594362      6.131813
  C      -3.628218      1.516044      6.902120
  O      -3.531187      0.357218      6.043492
  C      -2.810769     -0.691373      6.543003
  O      -2.295482     -0.710583      7.652068
  N      -2.782191     -1.688779      5.600557
  C      -1.807624     -2.765134      5.683164
  C      -2.306052     -4.210444      5.901043
  C      -3.151010     -4.286236      7.194319
  C      -2.394601     -3.996458      8.500216
  C      -1.025049     -4.715030      8.587608
  C      -0.832576     -5.717229      7.447685
  C      -0.958442     -5.012426      6.095821
  H       2.587001      0.663980      3.589774
  H       2.593117      1.441536      1.990470
  H       1.498125      0.081398      2.312535
  H       0.254660      2.291419      2.370861
  H       1.338009      2.868015      3.639782
  H      -0.802684      2.122710      4.598026
  H       0.532825      1.073528      5.177610
  H      -1.782825     -1.669305      2.920863
  H      -3.593710     -0.027861      1.370852
  H      -4.416501     -1.252749      2.345936
  H      -4.558222     -2.989819     -0.583678
  H      -5.111967     -1.483613      0.115118
  H      -4.613226     -0.973395     -2.167228
  H      -3.132573     -1.924410     -2.173688
  H      -2.628704      0.527578     -2.131346
  H      -3.546291      0.697521     -0.641264
  H      -1.487615      0.361787      0.395765
  H      -0.767498     -0.354136     -1.039020
  H      -1.569029     -2.522942     -0.591875
  H      -0.962729     -1.955161      0.952492
  H      -9.779162      0.068194     10.141649
  H      -8.391764     -0.206951     11.218100
  H     -10.025740     -0.670047     11.738138
  H     -10.122461     -2.433888      9.947664
  H      -8.742975     -2.709500     11.022298
  H      -7.218042     -1.607270      9.359761
  H      -8.605292     -1.317213      8.282503
  H      -7.762845     -5.416291      7.593779
  H      -5.916483     -6.142228      6.289846
  H      -5.537176     -4.474066      5.895622
  H      -7.259505     -7.526682      4.983888
  H      -8.499999     -6.471274      5.632877
  H      -9.771441     -7.458623      4.032263
  H      -8.441508     -7.784114      2.929241
  H      -8.535328     -5.576089      1.980120
  H     -10.236584     -5.949610      2.271950
  H     -10.009296     -4.774471      4.540498
  H      -9.763298     -3.693034      3.165656
  H      -8.041070     -3.515015      5.064783
  H      -7.418184     -3.622674      3.420013
  H      -5.040537      4.648250      6.391950
  H      -3.518428      4.280769      7.230668
  H      -5.060642      3.690606      7.888134
  H      -5.360042      2.214133      5.847755
  H      -3.823058      2.797118      5.194585
  H      -4.161319      1.236795      7.825139
  H      -2.613903      1.841084      7.183634
  H      -4.586198     -1.957642      4.884359
  H      -1.135854     -2.519983      6.517532
  H      -1.203781     -2.757845      4.760363
  H      -3.995221     -3.586807      7.095405
  H      -3.591054     -5.294253      7.242012
  H      -2.255171     -2.911844      8.605972
  H      -3.038051     -4.306720      9.338748
  H      -0.911900     -5.217291      9.560296
  H      -0.211789     -3.971868      8.530102
  H      -1.576630     -6.528390      7.534331
  H       0.156830     -6.196612      7.524029
  H      -0.827965     -5.719744      5.266144
  H      -0.111941     -4.309897      6.010549
  N      -5.289242     -2.445226      4.314966
  H      -5.997164     -2.717847      5.011351
  H      -5.751661     -1.744790      3.729634
  H      -2.910003     -1.321389      4.649256
  N      -5.714652     -3.919494      1.696536
  N      -6.520530     -3.845442      0.894331
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017867166996
  N      -3.140979     -3.397840      1.570814
  C      -2.842595     -4.497748      0.649833
  C      -2.452873     -5.737248      1.416880
  N      -3.481569     -6.075176      2.428520
  C      -4.661996     -6.734623      1.833210
  C      -5.858591     -6.702550      2.789360
  N      -5.846649     -5.535359      3.670495
  Mo     -4.346318     -4.164434      3.179153
  N      -3.077600     -4.739535      4.758128
  C      -3.228424     -6.196229      4.875068
  C      -2.894730     -6.864072      3.552130
  H      -4.268386     -6.457392      5.140306
  H      -2.586419     -6.641182      5.650150
  H      -3.260835     -7.903181      3.510413
  H      -1.804636     -6.886811      3.417330
  H      -6.759882     -6.752076      2.147981
  H      -5.861173     -7.633100      3.389778
  H      -4.900377     -6.194662      0.909903
  H      -4.425462     -7.782465      1.560048
  H      -1.995256     -4.266926     -0.017515
  H      -3.695781     -4.720296     -0.026486
  H      -1.527865     -5.523073      1.967669
  H      -2.269412     -6.594544      0.741933
  C       1.960144      0.986829      2.674644
  C       0.891734      1.979759      3.127786
  C      -0.017290      1.438096      4.219713
  O      -0.692057      0.220504      3.809067
  C      -1.842610      0.394226      3.096307
  O      -2.329155      1.475093      2.795402
  N      -2.396888     -0.831125      2.825674
  C      -3.462947     -0.981920      1.847904
  C      -3.152107     -2.092772      0.838937
  C      -4.226189     -1.993770     -0.293923
  C      -3.747996     -1.264374     -1.559750
  C      -2.921233     -0.021128     -1.232902
  C      -1.663363     -0.395085     -0.412828
  C      -1.764333     -1.800421      0.204233
  C      -9.413829     -0.688190     10.897664
  C      -9.213683     -2.070946     10.278159
  C      -8.269369     -2.012225      9.093893
  O      -8.142098     -3.354004      8.560715
  C      -7.317738     -3.469004      7.480745
  O      -6.707496     -2.524834      6.978116
  N      -7.267682     -4.753975      7.050523
  C      -6.382072     -5.189423      5.986511
  C      -7.017008     -5.402292      4.580923
  C      -7.897262     -6.672277      4.720144
  C      -8.858509     -7.022972      3.565621
  C      -9.267074     -5.784822      2.756020
  C      -9.338256     -4.571102      3.677222
  C      -7.941153     -4.196227      4.192265
  C      -4.435767      3.889572      7.014229
  C      -4.298236      2.617871      6.178738
  C      -3.564761      1.531577      6.941200
  O      -3.469442      0.380194      6.072584
  C      -2.758913     -0.677843      6.566282
  O      -2.251601     -0.711756      7.678700
  N      -2.742692     -1.670721      5.619076
  C      -1.787953     -2.764029      5.699315
  C      -2.310298     -4.201139      5.915622
  C      -3.159230     -4.263245      7.207109
  C      -2.402172     -3.979614      8.513963
  C      -1.041852     -4.714981      8.606155
  C      -0.860451     -5.723267      7.469786
  C      -0.974338     -5.021064      6.115580
  H       2.602566      0.682492      3.515259
  H       2.603529      1.425881      1.899691
  H       1.503780      0.078448      2.256561
  H       0.271476      2.295635      2.274794
  H       1.364711      2.893061      3.525587
  H      -0.773647      2.179222      4.511572
  H       0.559350      1.134846      5.104930
  H      -1.782144     -1.640488      2.913097
  H      -3.593700     -0.016935      1.345060
  H      -4.415800     -1.226069      2.339084
  H      -4.563072     -2.998459     -0.573819
  H      -5.116673     -1.486073      0.110804
  H      -4.620562     -0.997027     -2.175486
  H      -3.140847     -1.949482     -2.175569
  H      -2.633406      0.501685     -2.157288
  H      -3.548434      0.687607     -0.667675
  H      -1.488805      0.358996      0.369070
  H      -0.772376     -0.372466     -1.059777
  H      -1.576812     -2.536041     -0.589504
  H      -0.967107     -1.953153      0.947982
  H      -9.839766      0.017685     10.168853
  H      -8.461104     -0.267756     11.253033
  H     -10.098398     -0.737658     11.755246
  H     -10.180056     -2.483143      9.947040
  H      -8.807835     -2.768554     11.027901
  H      -7.273256     -1.646947      9.387923
  H      -8.653036     -1.347337      8.304098
  H      -7.793827     -5.438632      7.583172
  H      -5.929690     -6.144281      6.292015
  H      -5.560628     -4.471704      5.906576
  H      -7.260451     -7.532545      4.976607
  H      -8.510692     -6.482879      5.616064
  H      -9.762173     -7.477919      4.002919
  H      -8.421224     -7.787557      2.908335
  H      -8.525844     -5.579438      1.965317
  H     -10.227412     -5.961958      2.247554
  H     -10.015564     -4.791226      4.521430
  H      -9.769004     -3.705296      3.150270
  H      -8.053641     -3.520421      5.051184
  H      -7.422704     -3.631879      3.410461
  H      -4.970190      4.670452      6.455511
  H      -3.450480      4.293012      7.293947
  H      -4.994735      3.699878      7.943362
  H      -5.292814      2.241710      5.889272
  H      -3.753602      2.827993      5.244429
  H      -4.100376      1.245646      7.860709
  H      -2.550162      1.851639      7.227311
  H      -4.619709     -1.952100      4.892551
  H      -1.112702     -2.531852      6.534628
  H      -1.182806     -2.765079      4.777409
  H      -3.994120     -3.553214      7.104763
  H      -3.612382     -5.265378      7.256413
  H      -2.249578     -2.896493      8.617368
  H      -3.051111     -4.279710      9.351982
  H      -0.936814     -5.215448      9.580665
  H      -0.219065     -3.982385      8.547730
  H      -1.615402     -6.524203      7.557721
  H       0.122408     -6.215434      7.549607
  H      -0.852279     -5.732805      5.288386
  H      -0.118085     -4.330473      6.029539
  N      -5.314021     -2.443784      4.316683
  H      -6.026499     -2.720393      5.006887
  H      -5.775691     -1.746385      3.727137
  H      -2.859302     -1.296571      4.668966
  N      -5.715179     -3.923217      1.699993
  N      -6.517853     -3.858279      0.893721
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017640795159
  N      -3.155575     -3.366816      1.583144
  C      -2.860364     -4.461887      0.655952
  C      -2.470462     -5.707647      1.414165
  N      -3.495317     -6.048554      2.428365
  C      -4.681947     -6.699659      1.838145
  C      -5.873408     -6.663424      2.801277
  N      -5.845738     -5.507550      3.697349
  Mo     -4.346327     -4.137312      3.199242
  N      -3.060056     -4.730233      4.758282
  C      -3.216440     -6.186226      4.873344
  C      -2.905085     -6.850945      3.542026
  H      -4.253881     -6.442324      5.153213
  H      -2.565561     -6.634993      5.638808
  H      -3.284320     -7.885147      3.497898
  H      -1.816642     -6.886917      3.397050
  H      -6.776008     -6.692547      2.161265
  H      -5.888191     -7.600085      3.389929
  H      -4.924964     -6.158164      0.917300
  H      -4.451759     -7.747817      1.561284
  H      -2.013038     -4.225186     -0.011518
  H      -3.713755     -4.678890     -0.022847
  H      -1.543049     -5.498466      1.964074
  H      -2.289713     -6.561307      0.734557
  C       2.027180      0.876012      2.648258
  C       0.990464      1.902687      3.100464
  C       0.076685      1.397813      4.206679
  O      -0.636094      0.195462      3.814392
  C      -1.789435      0.395529      3.113033
  O      -2.245015      1.487537      2.802825
  N      -2.373484     -0.816760      2.846619
  C      -3.444699     -0.945281      1.871719
  C      -3.160831     -2.058481      0.856358
  C      -4.245060     -1.943142     -0.266015
  C      -3.770726     -1.216044     -1.534476
  C      -2.920675      0.012745     -1.213604
  C      -1.660243     -0.382505     -0.408123
  C      -1.776413     -1.787038      0.206982
  C      -9.659752     -0.809821     10.936579
  C      -9.381740     -2.178877     10.317231
  C      -8.447459     -2.065844      9.129270
  O      -8.246580     -3.397561      8.594067
  C      -7.416521     -3.466146      7.515606
  O      -6.860781     -2.489286      7.012819
  N      -7.301320     -4.746021      7.081085
  C      -6.394848     -5.139284      6.016703
  C      -7.016794     -5.378547      4.608713
  C      -7.869270     -6.666299      4.758345
  C      -8.817175     -7.050718      3.603208
  C      -9.261525     -5.828167      2.787561
  C      -9.358749     -4.610801      3.702807
  C      -7.968085     -4.196651      4.202219
  C      -4.390727      3.916688      6.910045
  C      -4.259842      2.633358      6.091466
  C      -3.520926      1.557231      6.861780
  O      -3.433507      0.393456      6.009160
  C      -2.719315     -0.657543      6.512128
  O      -2.203970     -0.673674      7.621023
  N      -2.710348     -1.666106      5.580915
  C      -1.753652     -2.757550      5.670747
  C      -2.275324     -4.192940      5.904038
  C      -3.107320     -4.246736      7.207612
  C      -2.331998     -3.962201      8.504231
  C      -0.973448     -4.701954      8.579037
  C      -0.810301     -5.714234      7.443835
  C      -0.941170     -5.017521      6.088903
  H       2.669609      0.563175      3.485905
  H       2.674588      1.289872      1.862471
  H       1.542494     -0.024759      2.244927
  H       0.371190      2.227152      2.249978
  H       1.492488      2.806879      3.484358
  H      -0.655413      2.163709      4.497788
  H       0.653580      1.086356      5.088867
  H      -1.777173     -1.639877      2.934637
  H      -3.559366      0.024294      1.373682
  H      -4.399488     -1.173553      2.365554
  H      -4.598218     -2.942175     -0.545383
  H      -5.123402     -1.424258      0.149107
  H      -4.646771     -0.932665     -2.139451
  H      -3.181279     -1.908212     -2.159412
  H      -2.634387      0.533146     -2.139649
  H      -3.530663      0.729857     -0.640033
  H      -1.464788      0.366653      0.373700
  H      -0.776704     -0.373454     -1.064822
  H      -1.610926     -2.523890     -0.590348
  H      -0.972820     -1.953802      0.940926
  H     -10.129793     -0.131375     10.208889
  H      -8.731225     -0.334335     11.286419
  H     -10.335702     -0.897428     11.797858
  H     -10.323512     -2.647181      9.989560
  H      -8.933469     -2.851505     11.065506
  H      -7.472282     -1.644629      9.418660
  H      -8.871266     -1.422872      8.342063
  H      -7.794884     -5.456374      7.610546
  H      -5.901496     -6.072558      6.325971
  H      -5.605760     -4.384438      5.940871
  H      -7.215300     -7.510374      5.025686
  H      -8.490865     -6.482834      5.650139
  H      -9.706227     -7.532922      4.041682
  H      -8.356208     -7.803776      2.948189
  H      -8.530096     -5.608850      1.990499
  H     -10.219933     -6.032907      2.287556
  H     -10.020759     -4.844003      4.555041
  H      -9.817718     -3.759969      3.175751
  H      -8.090823     -3.507355      5.049870
  H      -7.465308     -3.638580      3.405048
  H      -4.930263      4.689112      6.346121
  H      -3.403243      4.323598      7.174034
  H      -4.940836      3.739678      7.846514
  H      -5.256684      2.255232      5.815903
  H      -3.723109      2.829649      5.149955
  H      -4.047864      1.286125      7.790274
  H      -2.504144      1.881356      7.133777
  H      -4.578530     -1.919111      4.905587
  H      -1.072279     -2.515907      6.497806
  H      -1.156662     -2.770550      4.743654
  H      -3.940622     -3.533895      7.113970
  H      -3.562755     -5.247008      7.267000
  H      -2.173870     -2.880045      8.601990
  H      -2.970126     -4.257719      9.351628
  H      -0.856487     -5.199845      9.553524
  H      -0.149410     -3.972482      8.506315
  H      -1.564957     -6.513249      7.545509
  H       0.172328     -6.208125      7.511006
  H      -0.836436     -5.734974      5.264224
  H      -0.083298     -4.331645      5.984753
  N      -5.289424     -2.420750      4.359354
  H      -5.970883     -2.701377      5.077609
  H      -5.780566     -1.731290      3.783786
  H      -2.836889     -1.308951      4.626865
  N      -5.730277     -3.894464      1.735333
  N      -6.540105     -3.834223      0.935641
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018007131470
  N      -3.142206     -3.379426      1.578513
  C      -2.838862     -4.474638      0.653946
  C      -2.453416     -5.719179      1.415988
  N      -3.486292     -6.062106      2.421444
  C      -4.667029     -6.714790      1.820353
  C      -5.867126     -6.680280      2.773161
  N      -5.845414     -5.525721      3.670728
  Mo     -4.345887     -4.152563      3.183800
  N      -3.073875     -4.741690      4.755043
  C      -3.227919     -6.198134      4.868033
  C      -2.904267     -6.862688      3.540305
  H      -4.267270     -6.456585      5.138730
  H      -2.582707     -6.646290      5.638653
  H      -3.282223     -7.897252      3.494266
  H      -1.814738     -6.897557      3.403301
  H      -6.765260     -6.708801      2.126652
  H      -5.885564     -7.617986      3.360590
  H      -4.901738     -6.172872      0.897464
  H      -4.433046     -7.762648      1.545431
  H      -1.987183     -4.239093     -0.007301
  H      -3.687419     -4.693202     -0.030118
  H      -1.531063     -5.508464      1.973267
  H      -2.266229     -6.572677      0.737624
  C       1.992978      0.937147      2.678268
  C       0.938683      1.942334      3.138076
  C       0.028453      1.410222      4.234168
  O      -0.663435      0.201473      3.825013
  C      -1.816377      0.390576      3.120104
  O      -2.290948      1.478188      2.823825
  N      -2.383694     -0.827670      2.845170
  C      -3.452728     -0.964046      1.868863
  C      -3.153213     -2.071325      0.852282
  C      -4.233837     -1.963991     -0.273882
  C      -3.760975     -1.230323     -1.539351
  C      -2.925355      0.006918     -1.212706
  C      -1.664305     -0.376473     -0.401869
  C      -1.768178     -1.783449      0.210198
  C      -9.465032     -0.697611     10.884397
  C      -9.236147     -2.081219     10.277247
  C      -8.299866     -2.011822      9.087311
  O      -8.144951     -3.354857      8.565209
  C      -7.322464     -3.461327      7.483647
  O      -6.738948     -2.507999      6.966964
  N      -7.254070     -4.747513      7.058482
  C      -6.369987     -5.174455      5.989404
  C      -7.011274     -5.400312      4.588690
  C      -7.873590     -6.681574      4.738964
  C      -8.843017     -7.047181      3.595684
  C      -9.288065     -5.814140      2.796736
  C      -9.357463     -4.601934      3.721017
  C      -7.954887     -4.206462      4.202880
  C      -4.459704      3.887436      6.952681
  C      -4.317411      2.610270      6.126252
  C      -3.579174      1.532118      6.895078
  O      -3.479015      0.374848      6.034850
  C      -2.766444     -0.677485      6.537678
  O      -2.261829     -0.700436      7.651548
  N      -2.743984     -1.678364      5.598806
  C      -1.784800     -2.767347      5.690170
  C      -2.303707     -4.205398      5.910910
  C      -3.150168     -4.267570      7.204487
  C      -2.390594     -3.983981      8.510331
  C      -1.029376     -4.717686      8.598155
  C      -0.849460     -5.726031      7.461705
  C      -0.968037     -5.025443      6.107448
  H       2.636332      0.624020      3.515061
  H       2.637478      1.369927      1.900405
  H       1.523743      0.034316      2.261766
  H       0.317971      2.267136      2.288773
  H       1.424892      2.849451      3.534804
  H      -0.716922      2.160751      4.531005
  H       0.606246      1.098019      5.115519
  H      -1.776801     -1.643479      2.927264
  H      -3.576887      0.005164      1.372690
  H      -4.406193     -1.203612      2.360763
  H      -4.575898     -2.966274     -0.556249
  H      -5.119698     -1.454656      0.138228
  H      -4.636866     -0.955397     -2.147580
  H      -3.161647     -1.915469     -2.162640
  H      -2.640266      0.531845     -2.136725
  H      -3.545457      0.716744     -0.640957
  H      -1.480745      0.373414      0.381948
  H      -0.777653     -0.356329     -1.054465
  H      -1.589995     -2.516494     -0.587787
  H      -0.966699     -1.942945      0.948068
  H      -9.911312     -0.009341     10.150922
  H      -8.520093     -0.251903     11.229792
  H     -10.143287     -0.754034     11.746596
  H     -10.194435     -2.518991      9.955174
  H      -8.810527     -2.762148     11.031307
  H      -7.310503     -1.621496      9.372166
  H      -8.702433     -1.362544      8.294069
  H      -7.766944     -5.437755      7.596239
  H      -5.900434     -6.120448      6.296834
  H      -5.560384     -4.443568      5.902544
  H      -7.223588     -7.533772      4.990116
  H      -8.480509     -6.499425      5.641083
  H      -9.729939     -7.524057      4.043823
  H      -8.399415     -7.799210      2.928026
  H      -8.567515     -5.596893      1.990230
  H     -10.256069     -6.005557      2.309956
  H     -10.010338     -4.833007      4.581017
  H      -9.813897     -3.742376      3.206235
  H      -8.057691     -3.521018      5.056270
  H      -7.457552     -3.648042      3.402877
  H      -4.998272      4.661712      6.389642
  H      -3.475824      4.296809      7.227380
  H      -5.016197      3.701758      7.883886
  H      -5.310647      2.229098      5.840607
  H      -3.774600      2.815796      5.190054
  H      -4.112543      1.251262      7.817173
  H      -2.566028      1.859027      7.177905
  H      -4.607142     -1.938132      4.894902
  H      -1.112242     -2.528324      6.525387
  H      -1.178173     -2.772339      4.769243
  H      -3.985538     -3.557955      7.104016
  H      -3.602374     -5.269905      7.255014
  H      -2.238773     -2.901132      8.613798
  H      -3.036817     -4.285365      9.349673
  H      -0.920952     -5.217813      9.572449
  H      -0.207839     -3.984181      8.536974
  H      -1.602323     -6.528263      7.552507
  H       0.134310     -6.216374      7.538644
  H      -0.850664     -5.739246      5.281271
  H      -0.111873     -4.335621      6.015902
  N      -5.307271     -2.436088      4.331750
  H      -6.006088     -2.716340      5.033804
  H      -5.783537     -1.743594      3.747644
  H      -2.861551     -1.313882      4.645982
  N      -5.715145     -3.910461      1.705827
  N      -6.516695     -3.850448      0.897920
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.017976559465
  N      -3.136420     -3.403182      1.568076
  C      -2.841804     -4.505365      0.649077
  C      -2.458108     -5.745920      1.417964
  N      -3.488246     -6.080580      2.429314
  C      -4.672053     -6.734853      1.835915
  C      -5.870989     -6.689132      2.790265
  N      -5.840859     -5.531154      3.682550
  Mo     -4.338192     -4.165536      3.181961
  N      -3.063209     -4.744316      4.753694
  C      -3.216544     -6.200289      4.875221
  C      -2.902653     -6.874537      3.550722
  H      -4.253845     -6.457447      5.153897
  H      -2.566567     -6.645381      5.643619
  H      -3.285431     -7.907688      3.515432
  H      -1.814267     -6.915283      3.406132
  H      -6.771112     -6.714094      2.145337
  H      -5.895129     -7.624790      3.381341
  H      -4.905966     -6.198968      0.909113
  H      -4.441435     -7.785484      1.568831
  H      -1.992138     -4.279880     -0.017409
  H      -3.694894     -4.725046     -0.028655
  H      -1.533409     -5.534385      1.970600
  H      -2.276270     -6.604078      0.743765
  C       1.959465      0.992637      2.693944
  C       0.886596      1.975214      3.158848
  C      -0.020175      1.416379      4.243927
  O      -0.689489      0.200939      3.818320
  C      -1.840013      0.378452      3.106550
  O      -2.330291      1.461053      2.817764
  N      -2.392171     -0.845328      2.825808
  C      -3.458672     -0.990125      1.847697
  C      -3.149595     -2.098636      0.835660
  C      -4.226533     -1.998613     -0.294258
  C      -3.752667     -1.265274     -1.559832
  C      -2.925137     -0.022686     -1.232716
  C      -1.664767     -0.398094     -0.417094
  C      -1.763531     -1.804426      0.197644
  C      -9.470096     -0.678541     10.888184
  C      -9.262114     -2.059845     10.267943
  C      -8.306966     -1.996899      9.092735
  O      -8.169706     -3.337802      8.559711
  C      -7.340654     -3.447789      7.483180
  O      -6.734374     -2.499813      6.982961
  N      -7.280758     -4.732703      7.053884
  C      -6.387360     -5.165838      5.995434
  C      -7.014610     -5.388365      4.588024
  C      -7.895195     -6.657479      4.732750
  C      -8.854380     -7.015869      3.579098
  C      -9.276715     -5.780578      2.771281
  C      -9.340033     -4.563401      3.688723
  C      -7.937569     -4.185074      4.186104
  C      -4.452001      3.872426      7.018246
  C      -4.315018      2.601141      6.182024
  C      -3.567001      1.519820      6.937225
  O      -3.472189      0.368889      6.067917
  C      -2.754147     -0.686088      6.557552
  O      -2.237181     -0.715765      7.665652
  N      -2.736787     -1.678365      5.610076
  C      -1.774021     -2.765063      5.683516
  C      -2.286332     -4.205028      5.904244
  C      -3.122305     -4.271582      7.204016
  C      -2.353430     -3.985372      8.503560
  C      -0.987884     -4.712671      8.580562
  C      -0.813437     -5.720540      7.442754
  C      -0.945211     -5.019506      6.089663
  H       2.603111      0.681070      3.530899
  H       2.600892      1.443829      1.924399
  H       1.507259      0.087297      2.264839
  H       0.265128      2.298697      2.309668
  H       1.355438      2.885692      3.567934
  H      -0.779687      2.150748      4.544561
  H       0.557589      1.105069      5.125569
  H      -1.777377     -1.655521      2.906530
  H      -3.587307     -0.023451      1.347520
  H      -4.412271     -1.233083      2.338468
  H      -4.562440     -3.003153     -0.576047
  H      -5.116875     -1.493223      0.113516
  H      -4.627798     -0.996606     -2.171527
  H      -3.147482     -1.948542     -2.179594
  H      -2.639811      0.502134     -2.156730
  H      -3.550833      0.684877     -0.664343
  H      -1.487706      0.354640      0.365592
  H      -0.775997     -0.374243     -1.066959
  H      -1.577932     -2.538487     -0.597807
  H      -0.964217     -1.957951      0.939056
  H      -9.888613      0.028461     10.156141
  H      -8.521508     -0.258124     11.254502
  H     -10.163803     -0.730418     11.738275
  H     -10.224834     -2.472921      9.927378
  H      -8.862117     -2.758194     11.020125
  H      -7.314866     -1.628841      9.396963
  H      -8.684746     -1.332412      8.299910
  H      -7.809309     -5.419019      7.581861
  H      -5.930662     -6.116619      6.306893
  H      -5.569953     -4.443178      5.916845
  H      -7.258962     -7.516216      4.996171
  H      -8.510862     -6.462741      5.626074
  H      -9.751671     -7.482316      4.017389
  H      -8.409737     -7.773865      2.919104
  H      -8.544818     -5.576492      1.971677
  H     -10.242033     -5.961968      2.274079
  H     -10.007905     -4.779962      4.541397
  H      -9.777456     -3.699999      3.163135
  H      -8.040696     -3.494109      5.034243
  H      -7.423779     -3.636136      3.390181
  H      -4.996806      4.649684      6.464765
  H      -3.466369      4.281894      7.287484
  H      -5.000041      3.679862      7.953227
  H      -5.310093      2.218784      5.903084
  H      -3.781304      2.814369      5.242197
  H      -4.091607      1.230701      7.861944
  H      -2.551874      1.846930      7.213135
  H      -4.592382     -1.930172      4.871824
  H      -1.093320     -2.528365      6.513082
  H      -1.176220     -2.762682      4.756745
  H      -3.961187     -3.565054      7.110467
  H      -3.570576     -5.275627      7.257466
  H      -2.206366     -2.901530      8.607068
  H      -2.991672     -4.290678      9.347853
  H      -0.868999     -5.211935      9.554124
  H      -0.170053     -3.975383      8.512512
  H      -1.563391     -6.525162      7.539247
  H       0.172645     -6.207775      7.512234
  H      -0.829982     -5.731314      5.261508
  H      -0.092843     -4.325445      5.993396
  N      -5.292993     -2.434229      4.315011
  H      -5.991733     -2.704529      5.021572
  H      -5.768227     -1.748641      3.722380
  H      -2.864902     -1.306547      4.660785
  N      -5.712306     -3.922527      1.708766
  N      -6.516620     -3.863739      0.903474
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018067834711
  N      -3.136145     -3.388352      1.577798
  C      -2.833480     -4.487003      0.657298
  C      -2.453284     -5.730521      1.423505
  N      -3.489530     -6.070309      2.426664
  C      -4.671329     -6.719501      1.824131
  C      -5.875020     -6.675528      2.773199
  N      -5.841731     -5.527202      3.677935
  Mo     -4.340317     -4.157670      3.185945
  N      -3.066765     -4.745888      4.755450
  C      -3.224178     -6.201584      4.873174
  C      -2.911263     -6.872660      3.546378
  H      -4.262592     -6.456319      5.150744
  H      -2.575749     -6.649762      5.641061
  H      -3.300791     -7.903029      3.505764
  H      -1.822766     -6.920282      3.404648
  H      -6.771601     -6.687282      2.123157
  H      -5.908962     -7.616631      3.354360
  H      -4.900431     -6.179731      0.898479
  H      -4.441137     -7.769300      1.553611
  H      -1.979307     -4.256851     -0.002423
  H      -3.681035     -4.705262     -0.028054
  H      -1.532582     -5.520325      1.983547
  H      -2.265558     -6.585567      0.747110
  C       1.974163      0.968743      2.683683
  C       0.910722      1.964583      3.142461
  C       0.001908      1.423147      4.234967
  O      -0.679065      0.209750      3.821729
  C      -1.831104      0.391053      3.113357
  O      -2.312616      1.475414      2.816360
  N      -2.390147     -0.830692      2.837403
  C      -3.456180     -0.973493      1.858611
  C      -3.149686     -2.083025      0.846639
  C      -4.227212     -1.982514     -0.282848
  C      -3.753790     -1.249285     -1.548556
  C      -2.923958     -0.008127     -1.222072
  C      -1.663535     -0.385398     -0.407414
  C      -1.763994     -1.791513      0.207235
  C      -9.479081     -0.689594     10.882615
  C      -9.257705     -2.071950     10.269575
  C      -8.309619     -2.004551      9.088942
  O      -8.160167     -3.346514      8.562161
  C      -7.334098     -3.453457      7.483333
  O      -6.741248     -2.501659      6.974382
  N      -7.266871     -4.739146      7.057007
  C      -6.377257     -5.168376      5.993666
  C      -7.011412     -5.393633      4.589911
  C      -7.881269     -6.669941      4.737733
  C      -8.847312     -7.032059      3.590892
  C      -9.290397     -5.796692      2.793865
  C      -9.351829     -4.583482      3.717112
  C      -7.946100     -4.195688      4.196390
  C      -4.453445      3.875901      6.978786
  C      -4.312891      2.601260      6.148204
  C      -3.569474      1.522307      6.911034
  O      -3.470473      0.367954      6.046789
  C      -2.756756     -0.685880      6.545096
  O      -2.248173     -0.711649      7.657153
  N      -2.735176     -1.682922      5.602590
  C      -1.774957     -2.771174      5.687312
  C      -2.291630     -4.209755      5.908292
  C      -3.132093     -4.274037      7.205500
  C      -2.366808     -3.990509      8.507950
  C      -1.003399     -4.721110      8.588581
  C      -0.827586     -5.729150      7.451203
  C      -0.953938     -5.028373      6.097649
  H       2.617654      0.659313      3.521667
  H       2.617236      1.407823      1.908305
  H       1.513233      0.063110      2.264218
  H       0.289749      2.285906      2.292045
  H       1.388489      2.874753      3.542185
  H      -0.750316      2.166981      4.531124
  H       0.579592      1.114220      5.117533
  H      -1.779557     -1.643662      2.921302
  H      -3.581888     -0.006523      1.358328
  H      -4.410539     -1.213734      2.348644
  H      -4.563828     -2.986819     -0.564522
  H      -5.116765     -1.476418      0.125416
  H      -4.629303     -0.979054     -2.159270
  H      -3.150271     -1.933224     -2.169149
  H      -2.638457      0.516181     -2.146313
  H      -3.548169      0.700425     -0.653255
  H      -1.484556      0.366864      0.375269
  H      -0.775382     -0.363222     -1.058009
  H      -1.581079     -2.525797     -0.588610
  H      -0.963924     -1.946525      0.947560
  H      -9.910156      0.007631     10.148509
  H      -8.533566     -0.255590     11.240990
  H     -10.167335     -0.744392     11.736928
  H     -10.217108     -2.498631      9.936324
  H      -8.845582     -2.761071     11.023699
  H      -7.320018     -1.623707      9.385566
  H      -8.699070     -1.348422      8.294831
  H      -7.788348     -5.427873      7.588632
  H      -5.912552     -6.115846      6.303711
  H      -5.564941     -4.440154      5.910757
  H      -7.236811     -7.525064      4.993251
  H      -8.491438     -6.483132      5.636637
  H      -9.734903     -7.511238      4.035167
  H      -8.401001     -7.781278      2.921978
  H      -8.570735     -5.583189      1.985628
  H     -10.260434     -5.984181      2.309053
  H     -10.005560     -4.808905      4.578138
  H      -9.803548     -3.721768      3.201409
  H      -8.043123     -3.503659      5.044764
  H      -7.444955     -3.646082      3.392740
  H      -4.995508      4.651028      6.420036
  H      -3.468934      4.286000      7.250565
  H      -5.005661      3.686993      7.911955
  H      -5.306795      2.218962      5.865858
  H      -3.774402      2.810413      5.210261
  H      -4.098743      1.237407      7.834288
  H      -2.555743      1.850287      7.190775
  H      -4.598994     -1.928847      4.883340
  H      -1.098818     -2.533132      6.520064
  H      -1.171937     -2.773567      4.763977
  H      -3.968729     -3.565276      7.109322
  H      -3.583075     -5.276880      7.257358
  H      -2.217247     -2.907322      8.612388
  H      -3.008343     -4.294723      9.349972
  H      -0.888656     -5.220896      9.562346
  H      -0.183713     -3.985789      8.523121
  H      -1.579066     -6.532415      7.545616
  H       0.157283     -6.218185      7.523390
  H      -0.839750     -5.741502      5.270467
  H      -0.099099     -4.337339      6.002205
  N      -5.298820     -2.433353      4.326071
  H      -5.995085     -2.708964      5.032938
  H      -5.777999     -1.747521      3.736730
  H      -2.856407     -1.315759      4.650963
  N      -5.711383     -3.913672      1.710352
  N      -6.513757     -3.856185      0.902990
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018095170225
  N      -3.137179     -3.383258      1.579777
  C      -2.828452     -4.481514      0.661114
  C      -2.451545     -5.725033      1.429169
  N      -3.492583     -6.066964      2.426556
  C      -4.672492     -6.714058      1.818535
  C      -5.881510     -6.666272      2.761761
  N      -5.841802     -5.526526      3.676844
  Mo     -4.342348     -4.154531      3.186112
  N      -3.067715     -4.744400      4.753869
  C      -3.225361     -6.199727      4.873495
  C      -2.918907     -6.873170      3.546190
  H      -4.262816     -6.453371      5.155772
  H      -2.573804     -6.647069      5.639301
  H      -3.317151     -7.900112      3.506591
  H      -1.831022     -6.930418      3.402954
  H      -6.774422     -6.661966      2.106248
  H      -5.929388     -7.611780      3.334104
  H      -4.896443     -6.175092      0.891176
  H      -4.442863     -7.764440      1.550007
  H      -1.970190     -4.250620      0.006683
  H      -3.671457     -4.700350     -0.029729
  H      -1.534587     -5.513908      1.995114
  H      -2.258402     -6.579383      0.753447
  C       1.988958      0.956731      2.679693
  C       0.929204      1.953474      3.145048
  C       0.021852      1.410188      4.237931
  O      -0.663261      0.200098      3.821761
  C      -1.817032      0.387140      3.117724
  O      -2.297049      1.473949      2.827269
  N      -2.380516     -0.831981      2.839528
  C      -3.450301     -0.968647      1.863991
  C      -3.150344     -2.077555      0.849357
  C      -4.230989     -1.973060     -0.276836
  C      -3.759684     -1.239083     -1.542944
  C      -2.924989     -0.000928     -1.217516
  C      -1.663079     -0.382992     -0.407376
  C      -1.765852     -1.789489      0.205925
  C      -9.499177     -0.685142     10.865952
  C      -9.268983     -2.068488     10.258504
  C      -8.319870     -2.000036      9.078773
  O      -8.161740     -3.343126      8.557531
  C      -7.335359     -3.449369      7.479042
  O      -6.749388     -2.495873      6.965289
  N      -7.262192     -4.736001      7.056538
  C      -6.373043     -5.164440      5.992557
  C      -7.009856     -5.396523      4.591274
  C      -7.871713     -6.677750      4.744850
  C      -8.842127     -7.046842      3.604111
  C      -9.305656     -5.813799      2.814512
  C      -9.362506     -4.600849      3.738487
  C      -7.952851     -4.204450      4.198052
  C      -4.463151      3.872191      6.985272
  C      -4.321554      2.598568      6.153272
  C      -3.569999      1.522183      6.911681
  O      -3.470327      0.368928      6.046138
  C      -2.752286     -0.683536      6.541295
  O      -2.241124     -0.709301      7.652173
  N      -2.733647     -1.680790      5.599105
  C      -1.773445     -2.769244      5.680778
  C      -2.290037     -4.207486      5.904467
  C      -3.127472     -4.270224      7.203760
  C      -2.359006     -3.985879      8.504250
  C      -0.995238     -4.716001      8.581643
  C      -0.822656     -5.725690      7.445292
  C      -0.952879     -5.027198      6.090955
  H       2.634062      0.642676      3.514723
  H       2.630920      1.397183      1.904145
  H       1.524699      0.053679      2.258275
  H       0.306783      2.279588      2.297531
  H       1.410336      2.860961      3.546916
  H      -0.727640      2.154894      4.538867
  H       0.601154      1.096314      5.117677
  H      -1.771872     -1.647017      2.917712
  H      -3.574126     -0.000217      1.366066
  H      -4.403951     -1.206533      2.356448
  H      -4.570749     -2.976131     -0.559064
  H      -5.118026     -1.465387      0.134818
  H      -4.636551     -0.965218     -2.150140
  H      -3.160387     -1.923827     -2.166731
  H      -2.640825      0.523659     -2.142023
  H      -3.545240      0.708838     -0.645875
  H      -1.479149      0.367715      0.375639
  H      -0.777031     -0.362891     -1.060866
  H      -1.588063     -2.523443     -0.591365
  H      -0.963771     -1.947855      0.943408
  H      -9.932817      0.006794     10.128343
  H      -8.556657     -0.244569     11.224267
  H     -10.188595     -0.740424     11.719311
  H     -10.225484     -2.502028      9.925654
  H      -8.853850     -2.752342     11.015771
  H      -7.332857     -1.612164      9.375059
  H      -8.712155     -1.349353      8.281599
  H      -7.781148     -5.425380      7.589695
  H      -5.902793     -6.108428      6.304848
  H      -5.564595     -4.432249      5.905683
  H      -7.221067     -7.529078      4.997802
  H      -8.478296     -6.493920      5.646830
  H      -9.720089     -7.538602      4.053718
  H      -8.392231     -7.788019      2.928697
  H      -8.598833     -5.595173      1.996408
  H     -10.280956     -6.008057      2.343388
  H     -10.003037     -4.829438      4.608501
  H      -9.826303     -3.742151      3.228574
  H      -8.042130     -3.505429      5.041560
  H      -7.462771     -3.660515      3.383743
  H      -5.011452      4.645286      6.429881
  H      -3.478926      4.286270      7.251921
  H      -5.009569      3.680442      7.921243
  H      -5.315341      2.212567      5.875720
  H      -3.788619      2.810392      5.212792
  H      -4.093480      1.234602      7.837350
  H      -2.556306      1.854335      7.186602
  H      -4.606477     -1.919055      4.876187
  H      -1.093833     -2.531095      6.510652
  H      -1.174226     -2.772511      4.754907
  H      -3.964045     -3.561236      7.108801
  H      -3.578639     -5.272835      7.257720
  H      -2.209519     -2.902645      8.607801
  H      -2.998266     -4.290039      9.347978
  H      -0.877401     -5.214325      9.555791
  H      -0.175917     -3.980625      8.512598
  H      -1.573758     -6.528882      7.543096
  H       0.162407     -6.214595      7.515366
  H      -0.842938     -5.742244      5.264774
  H      -0.097552     -4.337442      5.990819
  N      -5.304875     -2.430334      4.323578
  H      -5.996904     -2.706900      5.034266
  H      -5.790270     -1.750456      3.732450
  H      -2.859684     -1.314606      4.647820
  N      -5.712168     -3.914048      1.709258
  N      -6.513205     -3.862185      0.900098
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018168465290
  N      -3.127687     -3.377731      1.588035
  C      -2.809125     -4.476135      0.673539
  C      -2.445927     -5.722260      1.444357
  N      -3.500676     -6.065675      2.426588
  C      -4.678747     -6.701606      1.804238
  C      -5.899984     -6.640163      2.733749
  N      -5.839127     -5.524212      3.675638
  Mo     -4.338256     -4.150915      3.189738
  N      -3.065202     -4.752764      4.753308
  C      -3.229993     -6.206873      4.874243
  C      -2.942383     -6.885239      3.545160
  H      -4.266176     -6.453686      5.167316
  H      -2.573424     -6.657398      5.633956
  H      -3.367640     -7.901096      3.507443
  H      -1.856864     -6.971972      3.397690
  H      -6.783326     -6.590776      2.066245
  H      -5.986526     -7.596119      3.281979
  H      -4.887629     -6.162123      0.873704
  H      -4.454838     -7.753927      1.539183
  H      -1.940914     -4.247348      0.030968
  H      -3.642722     -4.692260     -0.029872
  H      -1.537289     -5.514467      2.025038
  H      -2.244255     -6.574822      0.768921
  C       1.984300      0.981015      2.690928
  C       0.919841      1.973502      3.154849
  C       0.012559      1.426170      4.245957
  O      -0.667198      0.213583      3.827990
  C      -1.821333      0.396700      3.123705
  O      -2.305052      1.481971      2.833405
  N      -2.379705     -0.824011      2.842937
  C      -3.446982     -0.963055      1.864946
  C      -3.143690     -2.074308      0.853982
  C      -4.223064     -1.975626     -0.273838
  C      -3.752837     -1.242609     -1.541140
  C      -2.920515     -0.002381     -1.217921
  C      -1.658493     -0.380509     -0.405939
  C      -1.759294     -1.785561      0.210546
  C      -9.506013     -0.658664     10.840860
  C      -9.272476     -2.044277     10.239754
  C      -8.320668     -1.978846      9.062126
  O      -8.155426     -3.324278      8.549109
  C      -7.331613     -3.432781      7.469470
  O      -6.750485     -2.479480      6.949506
  N      -7.255385     -4.721072      7.052666
  C      -6.366641     -5.153454      5.989914
  C      -7.005805     -5.395893      4.591966
  C      -7.857283     -6.682976      4.753876
  C      -8.836813     -7.060092      3.624035
  C      -9.340710     -5.828499      2.855300
  C      -9.378735     -4.616551      3.781992
  C      -7.958256     -4.210856      4.196459
  C      -4.477251      3.850964      6.982914
  C      -4.329669      2.578579      6.149934
  C      -3.574433      1.504573      6.907858
  O      -3.466667      0.353563      6.040405
  C      -2.748825     -0.698416      6.537504
  O      -2.243398     -0.724468      7.651120
  N      -2.723441     -1.694036      5.594524
  C      -1.764115     -2.782640      5.678944
  C      -2.282115     -4.220429      5.902078
  C      -3.115709     -4.284818      7.203972
  C      -2.342856     -4.005478      8.503163
  C      -0.978399     -4.734822      8.572500
  C      -0.811101     -5.743396      7.434363
  C      -0.946543     -5.043610      6.081384
  H       2.628992      0.668693      3.526963
  H       2.626114      1.424539      1.916889
  H       1.524274      0.076424      2.267940
  H       0.297692      2.297799      2.306441
  H       1.396887      2.882633      3.558126
  H      -0.740168      2.168118      4.545964
  H       0.591643      1.114000      5.126466
  H      -1.769493     -1.637821      2.921031
  H      -3.569097      0.003807      1.363674
  H      -4.402104     -1.198280      2.355468
  H      -4.558971     -2.980382     -0.554876
  H      -5.112323     -1.469882      0.135147
  H      -4.630566     -0.971754     -2.148569
  H      -3.152211     -1.927287     -2.163646
  H      -2.636185      0.520499     -2.143344
  H      -3.542410      0.707774     -0.648558
  H      -1.475972      0.372279      0.375414
  H      -0.772334     -0.360675     -1.059183
  H      -1.580174     -2.521217     -0.584808
  H      -0.957126     -1.940738      0.948683
  H      -9.936908      0.029988     10.098588
  H      -8.565137     -0.216130     11.201054
  H     -10.198846     -0.711039     11.691618
  H     -10.227673     -2.480587      9.906746
  H      -8.858078     -2.724402     11.000753
  H      -7.335956     -1.585584      9.359169
  H      -8.712909     -1.334161      8.260199
  H      -7.775658     -5.408539      7.586842
  H      -5.891852     -6.093231      6.307928
  H      -5.561262     -4.418392      5.897158
  H      -7.198457     -7.529914      5.001398
  H      -8.457203     -6.503489      5.661304
  H      -9.694376     -7.579275      4.081973
  H      -8.380540     -7.781270      2.931502
  H      -8.663714     -5.601793      2.014664
  H     -10.328773     -6.031899      2.416243
  H      -9.990738     -4.848135      4.671479
  H      -9.863618     -3.760834      3.286980
  H      -8.025083     -3.492956      5.026116
  H      -7.489575     -3.685793      3.357292
  H      -5.027955      4.622336      6.427793
  H      -3.494851      4.268416      7.250652
  H      -5.023548      3.656216      7.918285
  H      -5.321642      2.189179      5.871158
  H      -3.796656      2.793523      5.210243
  H      -4.098213      1.212924      7.831956
  H      -2.563129      1.841864      7.185241
  H      -4.606631     -1.899069      4.865124
  H      -1.084406     -2.544765      6.508801
  H      -1.164488     -2.786872      4.753328
  H      -3.951340     -3.574189      7.113348
  H      -3.568484     -5.286675      7.256985
  H      -2.193943     -2.922681      8.610848
  H      -2.978610     -4.314000      9.347877
  H      -0.855437     -5.233937      9.545595
  H      -0.159766     -3.999034      8.500104
  H      -1.562149     -6.546258      7.534759
  H       0.173905     -6.232912      7.499677
  H      -0.843546     -5.758630      5.254188
  H      -0.090090     -4.355960      5.976671
  N      -5.302289     -2.422156      4.321072
  H      -5.987872     -2.697345      5.038970
  H      -5.797110     -1.753855      3.724587
  H      -2.847776     -1.329123      4.642828
  N      -5.703548     -3.909722      1.710449
  N      -6.499391     -3.869514      0.895251
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018229583570
  N      -3.121384     -3.375567      1.589715
  C      -2.797923     -4.475342      0.679248
  C      -2.445789     -5.722578      1.453307
  N      -3.510190     -6.065737      2.425166
  C      -4.687585     -6.693574      1.793709
  C      -5.917219     -6.618388      2.713911
  N      -5.835052     -5.523588      3.677369
  Mo     -4.334384     -4.148080      3.190445
  N      -3.060251     -4.756638      4.749307
  C      -3.228920     -6.209812      4.873017
  C      -2.962396     -6.894470      3.542785
  H      -4.262306     -6.451768      5.179593
  H      -2.564837     -6.662056      5.625107
  H      -3.412133     -7.899669      3.510899
  H      -1.880352     -7.008582      3.387482
  H      -6.793583     -6.529091      2.039792
  H      -6.036042     -7.581596      3.241649
  H      -4.885286     -6.155231      0.860010
  H      -4.468762     -7.747901      1.533192
  H      -1.922703     -4.250944      0.044597
  H      -3.625561     -4.689279     -0.032025
  H      -1.543175     -5.517376      2.044192
  H      -2.238955     -6.574598      0.778653
  C       1.982990      0.995833      2.704113
  C       0.914945      1.984543      3.167734
  C       0.006216      1.432020      4.254959
  O      -0.669022      0.218560      3.832305
  C      -1.823260      0.399888      3.127831
  O      -2.309007      1.484314      2.837568
  N      -2.376881     -0.821528      2.841291
  C      -3.442019     -0.959862      1.860581
  C      -3.137901     -2.073782      0.853079
  C      -4.216074     -1.977720     -0.275770
  C      -3.745726     -1.245712     -1.543718
  C      -2.914616     -0.004441     -1.221388
  C      -1.652780     -0.381047     -0.408184
  C      -1.753271     -1.785400      0.209667
  C      -9.527117     -0.622346     10.800195
  C      -9.289803     -2.011330     10.208108
  C      -8.327682     -1.952267      9.038610
  O      -8.154128     -3.301136      8.537154
  C      -7.328609     -3.414303      7.459648
  O      -6.748767     -2.462440      6.935150
  N      -7.249823     -4.704464      7.049673
  C      -6.359279     -5.142327      5.990764
  C      -6.999540     -5.396104      4.595964
  C      -7.840190     -6.688820      4.766634
  C      -8.829067     -7.073917      3.648491
  C      -9.376151     -5.844565      2.904133
  C      -9.392327     -4.633148      3.832049
  C      -7.961158     -4.219151      4.197535
  C      -4.496323      3.828322      7.006427
  C      -4.344927      2.559071      6.169292
  C      -3.584654      1.485597      6.923020
  O      -3.470624      0.339181      6.050468
  C      -2.749590     -0.712709      6.544001
  O      -2.244582     -0.741409      7.657889
  N      -2.717111     -1.702128      5.595819
  C      -1.755786     -2.788633      5.674856
  C      -2.270621     -4.227690      5.895287
  C      -3.097045     -4.298388      7.201576
  C      -2.317448     -4.024735      8.498024
  C      -0.950035     -4.749508      8.555032
  C      -0.787840     -5.754182      7.412673
  C      -0.933142     -5.050093      6.062952
  H       2.625607      0.682160      3.541220
  H       2.626346      1.443075      1.933515
  H       1.526200      0.091731      2.276618
  H       0.294292      2.309603      2.318526
  H       1.388723      2.893691      3.574762
  H      -0.749321      2.171106      4.554890
  H       0.583805      1.119351      5.136289
  H      -1.765716     -1.634721      2.917900
  H      -3.560026      0.005716      1.355761
  H      -4.399364     -1.189924      2.348964
  H      -4.550313     -2.983207     -0.556279
  H      -5.106526     -1.472511      0.131289
  H      -4.623859     -0.976768     -2.151292
  H      -3.144336     -1.930586     -2.165252
  H      -2.629750      0.517590     -2.147129
  H      -3.537311      0.705979     -0.653274
  H      -1.470864      0.372650      0.372538
  H      -0.766380     -0.361342     -1.061147
  H      -1.573603     -2.522101     -0.584602
  H      -0.951175     -1.939349      0.948175
  H      -9.948536      0.063631     10.050040
  H      -8.589311     -0.179851     11.168276
  H     -10.229226     -0.669612     11.643585
  H     -10.242663     -2.448359      9.869499
  H      -8.882430     -2.687927     10.976002
  H      -7.346734     -1.554502      9.342136
  H      -8.713912     -1.314588      8.228288
  H      -7.773257     -5.389154      7.584466
  H      -5.882234     -6.078555      6.315585
  H      -5.555557     -4.406148      5.892477
  H      -7.172284     -7.530754      5.007506
  H      -8.432593     -6.514054      5.679938
  H      -9.664233     -7.621696      4.114282
  H      -8.366889     -7.772917      2.937572
  H      -8.733580     -5.609285      2.039166
  H     -10.377461     -6.057698      2.500987
  H      -9.974221     -4.865829      4.741361
  H      -9.897964     -3.780701      3.352116
  H      -8.003161     -3.480398      5.010193
  H      -7.516384     -3.715395      3.332553
  H      -5.049803      4.599670      6.453962
  H      -3.515072      4.248043      7.275026
  H      -5.041318      3.628886      7.941607
  H      -5.335740      2.166794      5.890227
  H      -3.813564      2.779145      5.229817
  H      -4.107245      1.187206      7.845632
  H      -2.575133      1.827044      7.202029
  H      -4.607161     -1.875422      4.847516
  H      -1.073354     -2.552105      6.502991
  H      -1.159092     -2.788848      4.747334
  H      -3.933705     -3.588003      7.118713
  H      -3.549145     -5.300621      7.252641
  H      -2.172089     -2.942084      8.612135
  H      -2.947043     -4.341400      9.344383
  H      -0.818346     -5.250932      9.525799
  H      -0.134300     -4.010793      8.479039
  H      -1.536828     -6.558749      7.515325
  H       0.198488     -6.242033      7.470304
  H      -0.835376     -5.762028      5.232409
  H      -0.078209     -4.361044      5.954811
  N      -5.298868     -2.411213      4.311866
  H      -5.979502     -2.682544      5.036458
  H      -5.801590     -1.756026      3.707731
  H      -2.844377     -1.334868      4.645547
  N      -5.699330     -3.906068      1.712772
  N      -6.491396     -3.878522      0.893103
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018266985728
  N      -3.116409     -3.378764      1.583978
  C      -2.799056     -4.479641      0.673109
  C      -2.452676     -5.728685      1.446265
  N      -3.518522     -6.068734      2.417819
  C      -4.698735     -6.692748      1.787291
  C      -5.927478     -6.609886      2.709314
  N      -5.830222     -5.523876      3.679724
  Mo     -4.328555     -4.146851      3.187035
  N      -3.053854     -4.760919      4.742585
  C      -3.222366     -6.214123      4.865613
  C      -2.972329     -6.901423      3.533594
  H      -4.252417     -6.455029      5.183749
  H      -2.550880     -6.668193      5.609913
  H      -3.435868     -7.900433      3.507870
  H      -1.893303     -7.031276      3.369259
  H      -6.805827     -6.503382      2.039116
  H      -6.056295     -7.575260      3.230002
  H      -4.895291     -6.155581      0.852599
  H      -4.482917     -7.748126      1.529410
  H      -1.923661     -4.260336      0.037163
  H      -3.628741     -4.689485     -0.037168
  H      -1.549363     -5.528444      2.037688
  H      -2.250110     -6.580762      0.770302
  C       1.979974      1.026952      2.751101
  C       0.899907      2.005109      3.209174
  C      -0.017764      1.438244      4.281265
  O      -0.679140      0.223063      3.841951
  C      -1.827880      0.400736      3.127803
  O      -2.320989      1.483412      2.843267
  N      -2.373576     -0.822375      2.833670
  C      -3.436364     -0.961374      1.850162
  C      -3.131581     -2.077934      0.846292
  C      -4.208975     -1.983800     -0.283158
  C      -3.737372     -1.255952     -1.553223
  C      -2.907097     -0.013357     -1.233814
  C      -1.646051     -0.387313     -0.417941
  C      -1.746359     -1.790140      0.203173
  C      -9.528630     -0.577784     10.766406
  C      -9.293066     -1.970865     10.182811
  C      -8.324998     -1.920497      9.017909
  O      -8.147027     -3.273313      8.528199
  C      -7.322511     -3.392886      7.450936
  O      -6.738683     -2.444289      6.924378
  N      -7.245175     -4.684913      7.047105
  C      -6.351923     -5.130590      5.993418
  C      -6.991989     -5.393480      4.600686
  C      -7.826291     -6.688844      4.778000
  C      -8.825897     -7.076380      3.670961
  C      -9.409996     -5.847335      2.952892
  C      -9.399575     -4.636795      3.881825
  C      -7.957637     -4.221266      4.198570
  C      -4.526048      3.801497      7.019729
  C      -4.365910      2.535592      6.179135
  C      -3.605805      1.462125      6.933163
  O      -3.479682      0.320923      6.055578
  C      -2.753102     -0.728647      6.546946
  O      -2.254339     -0.760235      7.663721
  N      -2.708890     -1.711619      5.593773
  C      -1.745901     -2.795950      5.670669
  C      -2.258206     -4.236213      5.886705
  C      -3.078876     -4.313239      7.196497
  C      -2.293624     -4.047286      8.491200
  C      -0.924442     -4.769525      8.537161
  C      -0.767188     -5.769038      7.389461
  C      -0.918891     -5.057837      6.044199
  H       2.613187      0.709489      3.593913
  H       2.630864      1.484709      1.993115
  H       1.534311      0.124207      2.309285
  H       0.287345      2.332596      2.355017
  H       1.362713      2.914096      3.628906
  H      -0.782206      2.169548      4.577562
  H       0.551447      1.123473      5.167329
  H      -1.759874     -1.633504      2.910113
  H      -3.550401      0.002338      1.340932
  H      -4.395942     -1.185783      2.336724
  H      -4.544008     -2.989814     -0.561099
  H      -5.099425     -1.476551      0.121453
  H      -4.615315     -0.990006     -2.162323
  H      -3.135040     -1.942722     -2.171706
  H      -2.620909      0.505990     -2.160607
  H      -3.530588      0.698595     -0.668572
  H      -1.465403      0.368398      0.361217
  H      -0.758957     -0.368411     -1.070021
  H      -1.564880     -2.528656     -0.588998
  H      -0.944784     -1.941588      0.942759
  H      -9.942653      0.106165     10.010327
  H      -8.591483     -0.136943     11.137882
  H     -10.236194     -0.618457     11.605486
  H     -10.245851     -2.406523      9.842533
  H      -8.891209     -2.644684     10.955992
  H      -7.346337     -1.519108      9.323815
  H      -8.707544     -1.290080      8.200260
  H      -7.770758     -5.365871      7.584771
  H      -5.876650     -6.065171      6.325475
  H      -5.546944     -4.396296      5.891133
  H      -7.151887     -7.528114      5.009765
  H      -8.410394     -6.518552      5.697445
  H      -9.641174     -7.647841      4.143367
  H      -8.362481     -7.754989      2.941664
  H      -8.803114     -5.604349      2.064122
  H     -10.424387     -6.065945      2.586428
  H      -9.952405     -4.868871      4.809383
  H      -9.921837     -3.785262      3.417876
  H      -7.972031     -3.460976      4.991908
  H      -7.535593     -3.741365      3.308643
  H      -5.077315      4.573572      6.466040
  H      -3.547593      4.222274      7.296794
  H      -5.076903      3.597587      7.950540
  H      -5.353823      2.140932      5.893130
  H      -3.830090      2.760882      5.243361
  H      -4.133589      1.156254      7.850405
  H      -2.600075      1.807347      7.221084
  H      -4.600478     -1.856775      4.829425
  H      -1.063186     -2.560767      6.499087
  H      -1.149342     -2.792139      4.743150
  H      -3.915444     -3.601876      7.121322
  H      -3.531976     -5.315160      7.244255
  H      -2.150384     -2.965090      8.612736
  H      -2.918497     -4.371682      9.338187
  H      -0.786259     -5.274564      9.505145
  H      -0.110433     -4.028991      8.459588
  H      -1.515723     -6.574063      7.492029
  H       0.219530     -6.256892      7.440256
  H      -0.823408     -5.764321      5.208709
  H      -0.065488     -4.366698      5.937270
  N      -5.289327     -2.401415      4.299864
  H      -5.967399     -2.668161      5.029038
  H      -5.796720     -1.756066      3.689294
  H      -2.835897     -1.342576      4.644378
  N      -5.695692     -3.901663      1.713833
  N      -6.483113     -3.885731      0.889104
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018296505419
  N      -3.114549     -3.374955      1.586460
  C      -2.792374     -4.476435      0.677559
  C      -2.449774     -5.725385      1.452311
  N      -3.520666     -6.066563      2.417501
  C      -4.701244     -6.682478      1.779653
  C      -5.934053     -6.593867      2.697122
  N      -5.824333     -5.522244      3.682368
  Mo     -4.324603     -4.143739      3.188585
  N      -3.045715     -4.762714      4.738752
  C      -3.219127     -6.214963      4.864835
  C      -2.980997     -6.905494      3.531623
  H      -4.248230     -6.451598      5.189291
  H      -2.544501     -6.669973      5.605619
  H      -3.456022     -7.898943      3.507057
  H      -1.904106     -7.048578      3.364171
  H      -6.809934     -6.464877      2.026693
  H      -6.077299     -7.563784      3.205225
  H      -4.891045     -6.142184      0.845288
  H      -4.490567     -7.738335      1.519722
  H      -1.913251     -4.257305      0.047259
  H      -3.617916     -4.686283     -0.037339
  H      -1.550116     -5.524470      2.049030
  H      -2.242035     -6.577061      0.777230
  C       1.986121      1.006472      2.751037
  C       0.910938      1.991311      3.206249
  C      -0.009192      1.432319      4.280305
  O      -0.676485      0.219271      3.844314
  C      -1.826099      0.400212      3.132087
  O      -2.315476      1.484187      2.846139
  N      -2.373689     -0.821769      2.836806
  C      -3.437212     -0.959163      1.854148
  C      -3.131900     -2.074076      0.848323
  C      -4.210852     -1.980957     -0.279913
  C      -3.741575     -1.249955     -1.548937
  C      -2.914032     -0.005769     -1.228037
  C      -1.651478     -0.377811     -0.413695
  C      -1.748117     -1.782598      0.204043
  C      -9.568607     -0.564757     10.731858
  C      -9.323147     -1.959057     10.155676
  C      -8.342606     -1.910949      9.001034
  O      -8.160135     -3.264741      8.515968
  C      -7.324764     -3.386627      7.447002
  O      -6.734496     -2.439261      6.925515
  N      -7.242788     -4.679422      7.047121
  C      -6.345598     -5.127212      5.997756
  C      -6.984049     -5.394357      4.605003
  C      -7.813921     -6.693085      4.786138
  C      -8.819593     -7.082678      3.686146
  C      -9.429391     -5.854201      2.987759
  C      -9.401980     -4.645190      3.918139
  C      -7.954419     -4.226855      4.200694
  C      -4.535999      3.788530      7.031526
  C      -4.374959      2.522794      6.190926
  C      -3.601721      1.454760      6.939728
  O      -3.477246      0.313399      6.062490
  C      -2.742054     -0.732998      6.548424
  O      -2.234317     -0.762926      7.661105
  N      -2.701203     -1.714737      5.594023
  C      -1.736435     -2.797615      5.662984
  C      -2.247354     -4.237710      5.881187
  C      -3.063474     -4.312951      7.193731
  C      -2.273351     -4.046826      8.485451
  C      -0.904238     -4.769334      8.527352
  C      -0.750813     -5.769594      7.380019
  C      -0.907867     -5.059720      6.034439
  H       2.618298      0.689192      3.594673
  H       2.638796      1.458488      1.991235
  H       1.535995      0.104222      2.312984
  H       0.299555      2.318782      2.351197
  H       1.378207      2.899505      3.622516
  H      -0.770058      2.167993      4.574413
  H       0.558828      1.117107      5.166947
  H      -1.759393     -1.632780      2.911012
  H      -3.553189      0.005770      1.347534
  H      -4.396064     -1.187068      2.340908
  H      -4.543906     -2.987251     -0.558743
  H      -5.101709     -1.476268      0.127473
  H      -4.619776     -0.984465     -2.157682
  H      -3.137951     -1.934295     -2.168940
  H      -2.630271      0.515771     -2.154388
  H      -3.538936      0.703606     -0.661130
  H      -1.472727      0.376327      0.367384
  H      -0.764406     -0.355107     -1.065806
  H      -1.567179     -2.518407     -0.590715
  H      -0.945035     -1.934927      0.941865
  H      -9.976121      0.115407      9.968810
  H      -8.636677     -0.120369     11.112271
  H     -10.285289     -0.603804     11.563276
  H     -10.270951     -2.398105      9.805812
  H      -8.928406     -2.629376     10.935589
  H      -7.367155     -1.508513      9.315722
  H      -8.717190     -1.282674      8.177898
  H      -7.771647     -5.359521      7.582774
  H      -5.871743     -6.060720      6.334644
  H      -5.539857     -4.393651      5.896297
  H      -7.134254     -7.530004      5.010886
  H      -8.392481     -6.527743      5.709814
  H      -9.621678     -7.669694      4.162038
  H      -8.355623     -7.747472      2.944965
  H      -8.847486     -5.603328      2.084330
  H     -10.451851     -6.077408      2.647182
  H      -9.932542     -4.879032      4.858075
  H      -9.937230     -3.795688      3.465346
  H      -7.950927     -3.452294      4.979908
  H      -7.548039     -3.763845      3.294295
  H      -5.098113      4.556067      6.482046
  H      -3.557973      4.216875      7.298913
  H      -5.076970      3.581912      7.967565
  H      -5.362888      2.121418      5.913676
  H      -3.848557      2.750175      5.250343
  H      -4.119675      1.146941      7.862019
  H      -2.595401      1.805991      7.218513
  H      -4.606530     -1.848812      4.827673
  H      -1.048504     -2.562948      6.487286
  H      -1.146524     -2.792896      4.731174
  H      -3.899316     -3.600527      7.120505
  H      -3.517617     -5.314269      7.243945
  H      -2.129239     -2.964577      8.606134
  H      -2.895835     -4.370952      9.334334
  H      -0.762658     -5.273694      9.495226
  H      -0.090371     -4.028952      8.446479
  H      -1.498509     -6.575136      7.485420
  H       0.236394     -6.256918      7.427786
  H      -0.816772     -5.767041      5.199135
  H      -0.054323     -4.369414      5.922993
  N      -5.290839     -2.399276      4.298314
  H      -5.968818     -2.667921      5.026820
  H      -5.800859     -1.758780      3.685069
  H      -2.837308     -1.345418      4.645933
  N      -5.694376     -3.898900      1.717859
  N      -6.482181     -3.885419      0.893375
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018324703569
  N      -3.121006     -3.374006      1.583130
  C      -2.803824     -4.473873      0.669709
  C      -2.454442     -5.723120      1.440651
  N      -3.518433     -6.064696      2.413371
  C      -4.701238     -6.682861      1.781349
  C      -5.925349     -6.606619      2.709158
  N      -5.825245     -5.522979      3.682891
  Mo     -4.326406     -4.143306      3.186851
  N      -3.046095     -4.760533      4.736959
  C      -3.218504     -6.213274      4.860623
  C      -2.971896     -6.899773      3.526431
  H      -4.248995     -6.452262      5.179135
  H      -2.546789     -6.668715      5.603781
  H      -3.433905     -7.899395      3.498560
  H      -1.892899     -7.028225      3.361245
  H      -6.811935     -6.502679      2.049605
  H      -6.041649     -7.574520      3.229176
  H      -4.900122     -6.137794      0.851669
  H      -4.488305     -7.736513      1.514063
  H      -1.929575     -4.251696      0.033838
  H      -3.634505     -4.683257     -0.038993
  H      -1.549775     -5.521903      2.029731
  H      -2.251603     -6.574636      0.763908
  C       1.983052      1.000593      2.735857
  C       0.911266      1.986733      3.196352
  C      -0.003463      1.429402      4.275727
  O      -0.674614      0.217234      3.843517
  C      -1.827259      0.399740      3.136509
  O      -2.314449      1.484374      2.849621
  N      -2.375038     -0.821950      2.839799
  C      -3.439027     -0.958180      1.858003
  C      -3.134071     -2.070446      0.848829
  C      -4.210938     -1.970877     -0.281710
  C      -3.735065     -1.241053     -1.548847
  C      -2.905391      0.000768     -1.224377
  C      -1.646577     -0.374762     -0.406008
  C      -1.747948     -1.780464      0.209189
  C      -9.584978     -0.575167     10.728386
  C      -9.331121     -1.969515     10.156509
  C      -8.353135     -1.919315      8.999622
  O      -8.166768     -3.273183      8.516524
  C      -7.327600     -3.393976      7.449947
  O      -6.740781     -2.445253      6.927427
  N      -7.241121     -4.686902      7.051510
  C      -6.344176     -5.131960      6.000808
  C      -6.983302     -5.398367      4.607724
  C      -7.812909     -6.698493      4.789256
  C      -8.820077     -7.089090      3.691027
  C      -9.426820     -5.862130      2.988253
  C      -9.401256     -4.650792      3.916228
  C      -7.954905     -4.232286      4.204205
  C      -4.507291      3.804748      7.024035
  C      -4.354419      2.535530      6.187315
  C      -3.591270      1.463290      6.940617
  O      -3.476227      0.317960      6.067279
  C      -2.743351     -0.730035      6.553386
  O      -2.229578     -0.758540      7.663192
  N      -2.705267     -1.711854      5.598574
  C      -1.740021     -2.794494      5.664749
  C      -2.250963     -4.234863      5.881660
  C      -3.069274     -4.309288      7.192587
  C      -2.280930     -4.043477      8.485375
  C      -0.913691     -4.769210      8.531086
  C      -0.758716     -5.768311      7.383065
  C      -0.911387     -5.056143      6.038083
  H       2.619540      0.683606      3.576301
  H       2.632020      1.451345      1.972206
  H       1.529744      0.098348      2.301216
  H       0.295337      2.313883      2.344432
  H       1.381555      2.894962      3.609033
  H      -0.762113      2.165877      4.573527
  H       0.568913      1.113807      5.159365
  H      -1.758982     -1.631856      2.912300
  H      -3.556850      0.008258      1.354694
  H      -4.397002     -1.189852      2.344875
  H      -4.549153     -2.975049     -0.561509
  H      -5.099623     -1.461853      0.125265
  H      -4.609505     -0.972146     -2.161506
  H      -3.130914     -1.926893     -2.166724
  H      -2.617743      0.522329     -2.149572
  H      -3.530574      0.711084     -0.658886
  H      -1.469859      0.377684      0.377048
  H      -0.756642     -0.352525     -1.054222
  H      -1.566046     -2.515162     -0.586375
  H      -0.947509     -1.935880      0.949225
  H     -10.000446      0.099162      9.964369
  H      -8.655038     -0.122492     11.104124
  H     -10.298529     -0.616200     11.562533
  H     -10.276504     -2.416166      9.809515
  H      -8.930417     -2.634441     10.938042
  H      -7.378609     -1.512001      9.310892
  H      -8.732741     -1.294429      8.176104
  H      -7.764115     -5.368793      7.590437
  H      -5.869463     -6.065635      6.336200
  H      -5.539050     -4.397802      5.899913
  H      -7.131469     -7.534597      5.011311
  H      -8.389666     -6.534502      5.714130
  H      -9.625285     -7.669889      4.169334
  H      -8.358962     -7.759566      2.953320
  H      -8.843690     -5.612060      2.085486
  H     -10.448951     -6.085388      2.647056
  H      -9.935204     -4.883726      4.854253
  H      -9.934519     -3.802677      3.458664
  H      -7.954295     -3.459072      4.985116
  H      -7.546906     -3.766134      3.299921
  H      -5.062478      4.575049      6.471273
  H      -3.526680      4.226614      7.292294
  H      -5.052054      3.605047      7.959370
  H      -5.344810      2.140904      5.909036
  H      -3.824248      2.755837      5.247186
  H      -4.113160      1.162907      7.863191
  H      -2.582212      1.806220      7.219701
  H      -4.613920     -1.855781      4.834222
  H      -1.052240     -2.560728      6.489400
  H      -1.150352     -2.788532      4.732750
  H      -3.903922     -3.595638      7.117656
  H      -3.524829     -5.310043      7.242091
  H      -2.134369     -2.961419      8.605093
  H      -2.906258     -4.365020      9.333151
  H      -0.776177     -5.275021      9.498799
  H      -0.098025     -4.030499      8.453476
  H      -1.507784     -6.573005      7.484943
  H       0.227740     -6.256963      7.432843
  H      -0.816389     -5.761345      5.201481
  H      -0.057826     -4.365060      5.931601
  N      -5.296606     -2.405092      4.301044
  H      -5.975807     -2.678420      5.026224
  H      -5.806180     -1.761645      3.690427
  H      -2.843929     -1.341656      4.651190
  N      -5.701568     -3.893122      1.721069
  N      -6.493158     -3.868498      0.900628
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018349309597
  N      -3.120082     -3.372243      1.581211
  C      -2.803165     -4.472040      0.667414
  C      -2.457113     -5.722774      1.437651
  N      -3.522783     -6.062374      2.409072
  C      -4.707963     -6.674068      1.775374
  C      -5.931266     -6.595962      2.703870
  N      -5.825995     -5.516333      3.681833
  Mo     -4.324901     -4.138992      3.185027
  N      -3.044251     -4.763533      4.732252
  C      -3.221981     -6.215448      4.855802
  C      -2.979515     -6.901400      3.520536
  H      -4.253032     -6.450736      5.175407
  H      -2.550648     -6.673494      5.597814
  H      -3.445333     -7.899202      3.491178
  H      -1.901003     -7.033779      3.355058
  H      -6.818387     -6.485970      2.046511
  H      -6.050432     -7.565203      3.220617
  H      -4.904709     -6.125671      0.847321
  H      -4.499383     -7.727791      1.504778
  H      -1.927590     -4.249855      0.032970
  H      -3.633170     -4.679154     -0.042693
  H      -1.552524     -5.524026      2.027851
  H      -2.255188     -6.574226      0.760629
  C       1.982836      1.013193      2.763120
  C       0.905171      1.996529      3.215963
  C      -0.016865      1.436279      4.287683
  O      -0.682232      0.223326      3.848652
  C      -1.829714      0.404769      3.133025
  O      -2.319207      1.489018      2.848684
  N      -2.376461     -0.817412      2.836653
  C      -3.438102     -0.955622      1.852914
  C      -3.131288     -2.069377      0.845682
  C      -4.206211     -1.971031     -0.287039
  C      -3.727067     -1.244897     -1.554739
  C      -2.896565     -0.003273     -1.231474
  C      -1.639918     -0.377907     -0.409474
  C      -1.743774     -1.782267      0.208214
  C      -9.594318     -0.561816     10.716024
  C      -9.331220     -1.957286     10.151346
  C      -8.359822     -1.905816      8.988952
  O      -8.166963     -3.260632      8.511251
  C      -7.329562     -3.381228      7.443180
  O      -6.750772     -2.431347      6.913963
  N      -7.234540     -4.675817      7.052198
  C      -6.338448     -5.120657      6.000665
  C      -6.980782     -5.395011      4.610891
  C      -7.800836     -6.700599      4.800246
  C      -8.813265     -7.099591      3.710068
  C      -9.440358     -5.877379      3.016021
  C      -9.409788     -4.664401      3.942669
  C      -7.962204     -4.236668      4.207081
  C      -4.510946      3.794111      7.025883
  C      -4.353865      2.526998      6.186846
  C      -3.588673      1.455169      6.938509
  O      -3.470899      0.311464      6.063447
  C      -2.732720     -0.734203      6.546787
  O      -2.220609     -0.763549      7.657298
  N      -2.697703     -1.717313      5.593246
  C      -1.733749     -2.801062      5.658916
  C      -2.247163     -4.240652      5.876485
  C      -3.063866     -4.313879      7.188434
  C      -2.272821     -4.051041      8.480266
  C      -0.907997     -4.781259      8.523624
  C      -0.757544     -5.779683      7.374465
  C      -0.909945     -5.065757      6.030459
  H       2.613510      0.697131      3.608329
  H       2.636732      1.466096      2.004905
  H       1.535073      0.110066      2.324433
  H       0.295178      2.322912      2.359484
  H       1.370174      2.905605      3.632912
  H      -0.779350      2.171045      4.580202
  H       0.549192      1.120804      5.175421
  H      -1.759805     -1.626515      2.912175
  H      -3.555574      0.010312      1.348481
  H      -4.396780     -1.187745      2.338011
  H      -4.545700     -2.975352     -0.564839
  H      -5.094492     -1.459624      0.117511
  H      -4.599704     -0.976090     -2.170208
  H      -3.122403     -1.932949     -2.169629
  H      -2.606611      0.515662     -2.157398
  H      -3.522244      0.709047     -0.669008
  H      -1.464675      0.375878      0.372632
  H      -0.748342     -0.357670     -1.055376
  H      -1.561332     -2.518709     -0.585665
  H      -0.944865     -1.937183      0.949966
  H     -10.020525      0.103846      9.950340
  H      -8.666324     -0.098406     11.083373
  H     -10.302431     -0.603838     11.554749
  H     -10.274310     -2.414313      9.811681
  H      -8.920801     -2.613978     10.934783
  H      -7.386428     -1.490230      9.292652
  H      -8.748403     -1.287483      8.164689
  H      -7.750649     -5.358350      7.596803
  H      -5.857940     -6.050493      6.338561
  H      -5.537301     -4.382765      5.894859
  H      -7.112065     -7.531772      5.018443
  H      -8.372219     -6.539339      5.728826
  H      -9.607525     -7.690628      4.194122
  H      -8.351475     -7.763090      2.966415
  H      -8.873363     -5.623060      2.104078
  H     -10.465998     -6.108539      2.691479
  H      -9.927416     -4.900019      4.889033
  H      -9.955773     -3.820807      3.491939
  H      -7.954586     -3.453818      4.978582
  H      -7.568199     -3.779705      3.291980
  H      -5.068187      4.563727      6.474461
  H      -3.531836      4.218454      7.295292
  H      -5.055603      3.590967      7.960480
  H      -5.342880      2.130348      5.907026
  H      -3.823468      2.750405      5.247624
  H      -4.110211      1.152416      7.860455
  H      -2.580512      1.799809      7.218519
  H      -4.612534     -1.848278      4.829855
  H      -1.044720     -2.568038      6.482668
  H      -1.145282     -2.796480      4.726138
  H      -3.896438     -3.597660      7.115191
  H      -3.522135     -5.313368      7.238023
  H      -2.122488     -2.969605      8.600056
  H      -2.898032     -4.370763      9.328749
  H      -0.770962     -5.288469      9.490667
  H      -0.090094     -4.045128      8.445659
  H      -1.508697     -6.582342      7.476420
  H       0.227531     -6.271198      7.422339
  H      -0.818424     -5.770483      5.193048
  H      -0.054524     -4.377070      5.923300
  N      -5.294564     -2.400867      4.299355
  H      -5.971302     -2.675028      5.026360
  H      -5.807601     -1.759746      3.688990
  H      -2.838565     -1.348383      4.645901
  N      -5.700252     -3.886157      1.719722
  N      -6.491144     -3.859132      0.898693
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018356570870
  N      -3.118391     -3.369016      1.585772
  C      -2.801522     -4.467240      0.670255
  C      -2.457440     -5.719570      1.438855
  N      -3.524203     -6.060049      2.408794
  C      -4.709509     -6.669484      1.773198
  C      -5.933667     -6.590754      2.700612
  N      -5.825681     -5.515689      3.683033
  Mo     -4.324143     -4.137065      3.187672
  N      -3.044925     -4.765500      4.734184
  C      -3.220591     -6.217704      4.855312
  C      -2.981612     -6.901702      3.518647
  H      -4.250278     -6.454537      5.177897
  H      -2.546292     -6.676537      5.594245
  H      -3.450235     -7.898185      3.488954
  H      -1.903725     -7.036933      3.351119
  H      -6.819932     -6.474456      2.043053
  H      -6.057277     -7.561508      3.213108
  H      -4.904285     -6.119938      0.845469
  H      -4.501756     -7.723151      1.501653
  H      -1.925166     -4.244885      0.036861
  H      -3.631166     -4.672270     -0.040880
  H      -1.553472     -5.522683      2.030566
  H      -2.255593     -6.569983      0.760502
  C       1.987148      1.018995      2.753501
  C       0.910881      2.001038      3.212465
  C      -0.005917      1.438615      4.287585
  O      -0.672486      0.225688      3.850150
  C      -1.823904      0.406981      3.140817
  O      -2.314849      1.491151      2.858576
  N      -2.369939     -0.815150      2.842999
  C      -3.433163     -0.951814      1.860512
  C      -3.129102     -2.065318      0.852208
  C      -4.206010     -1.964620     -0.278237
  C      -3.727723     -1.240165     -1.547057
  C      -2.894831      0.000359     -1.225523
  C      -1.637534     -0.375732     -0.405165
  C      -1.742145     -1.779834      0.212672
  C      -9.599603     -0.554939     10.707350
  C      -9.337971     -1.951326     10.143984
  C      -8.363643     -1.902048      8.984007
  O      -8.171531     -3.257432      8.507308
  C      -7.332751     -3.379451      7.440577
  O      -6.752195     -2.430317      6.911774
  N      -7.237835     -4.674419      7.051049
  C      -6.340337     -5.120858      6.001341
  C      -6.981068     -5.397150      4.611611
  C      -7.795586     -6.705950      4.800787
  C      -8.809874     -7.106718      3.713121
  C      -9.451436     -5.885300      3.029797
  C      -9.415852     -4.673957      3.958795
  C      -7.966725     -4.242459      4.207193
  C      -4.513211      3.791854      7.014395
  C      -4.356463      2.523304      6.177499
  C      -3.594415      1.451398      6.932159
  O      -3.476043      0.306330      6.058887
  C      -2.737175     -0.738041      6.544307
  O      -2.225274     -0.764536      7.655068
  N      -2.699566     -1.722233      5.592412
  C      -1.734236     -2.804549      5.660062
  C      -2.246374     -4.244597      5.877773
  C      -3.061161     -4.319789      7.190881
  C      -2.267937     -4.058687      8.481775
  C      -0.902843     -4.788642      8.521673
  C      -0.754539     -5.785859      7.371079
  C      -0.909140     -5.070229      6.028280
  H       2.621573      0.701865      3.595549
  H       2.637599      1.473389      1.993146
  H       1.537928      0.116362      2.315166
  H       0.296813      2.328172      2.359181
  H       1.377196      2.909875      3.628576
  H      -0.767528      2.172530      4.584710
  H       0.564330      1.122447      5.172439
  H      -1.752682     -1.623884      2.915719
  H      -3.549868      0.014238      1.356109
  H      -4.391646     -1.182186      2.346701
  H      -4.548805     -2.968222     -0.555082
  H      -5.092180     -1.450832      0.127619
  H      -4.601072     -0.970507     -2.161177
  H      -3.125118     -1.929551     -2.162440
  H      -2.605405      0.518480     -2.152015
  H      -3.518583      0.713807     -0.662381
  H      -1.460388      0.377899      0.376768
  H      -0.746807     -0.356347     -1.052226
  H      -1.561432     -2.516648     -0.581284
  H      -0.942358     -1.935552      0.953269
  H     -10.022274      0.111346      9.940321
  H      -8.671742     -0.093226     11.076940
  H     -10.310006     -0.595304     11.544130
  H     -10.281118     -2.406617      9.802376
  H      -8.930753     -2.608471     10.928669
  H      -7.390407     -1.488075      9.290244
  H      -8.748957     -1.283221      8.158652
  H      -7.755516     -5.356068      7.595358
  H      -5.860419     -6.050377      6.340796
  H      -5.538712     -4.383428      5.895545
  H      -7.102986     -7.534785      5.015769
  H      -8.365194     -6.548251      5.731090
  H      -9.595781     -7.708713      4.197234
  H      -8.345640     -7.760618      2.962490
  H      -8.896176     -5.626111      2.111880
  H     -10.479693     -6.120452      2.716416
  H      -9.922466     -4.912890      4.910278
  H      -9.969512     -3.831350      3.515614
  H      -7.953000     -3.452790      4.971555
  H      -7.581787     -3.792570      3.284788
  H      -5.067868      4.561616      6.460701
  H      -3.533988      4.214835      7.285333
  H      -5.060094      3.590995      7.948184
  H      -5.345450      2.127755      5.896301
  H      -3.823832      2.744668      5.239027
  H      -4.118411      1.150608      7.853348
  H      -2.586446      1.795117      7.213890
  H      -4.618350     -1.842501      4.830708
  H      -1.045725     -2.570114      6.483880
  H      -1.145139     -2.799782      4.727698
  H      -3.893838     -3.603434      7.120203
  H      -3.519441     -5.319254      7.239941
  H      -2.117794     -2.977403      8.602894
  H      -2.891457     -4.379691      9.331020
  H      -0.763938     -5.296814      9.487928
  H      -0.085203     -4.052296      8.442973
  H      -1.505730     -6.588368      7.473663
  H       0.230457     -6.277700      7.416649
  H      -0.819473     -5.773869      5.189697
  H      -0.053790     -4.381523      5.920573
  N      -5.296779     -2.398135      4.299391
  H      -5.974887     -2.672257      5.025410
  H      -5.810127     -1.759801      3.686315
  H      -2.841404     -1.355731      4.644499
  N      -5.698258     -3.880469      1.722120
  N      -6.487101     -3.852556      0.899117
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018365771692
  N      -3.118829     -3.370581      1.581779
  C      -2.802389     -4.469426      0.666748
  C      -2.458942     -5.721583      1.435973
  N      -3.525465     -6.060862      2.406557
  C      -4.711763     -6.669248      1.771952
  C      -5.934759     -6.589749      2.700651
  N      -5.825230     -5.514909      3.683275
  Mo     -4.323413     -4.137362      3.185254
  N      -3.043364     -4.765927      4.730719
  C      -3.220359     -6.217801      4.852835
  C      -2.983109     -6.902781      3.516367
  H      -4.250021     -6.453240      5.176604
  H      -2.545845     -6.676996      5.591307
  H      -3.452901     -7.898742      3.487442
  H      -1.905488     -7.039277      3.348188
  H      -6.821539     -6.472872      2.043780
  H      -6.058802     -7.560444      3.213013
  H      -4.906692     -6.119483      0.844386
  H      -4.505185     -7.723104      1.500036
  H      -1.925851     -4.248052      0.033382
  H      -3.632160     -4.674219     -0.044342
  H      -1.554757     -5.524830      2.027394
  H      -2.257810     -6.572519      0.758078
  C       1.980289      1.018488      2.766590
  C       0.902420      2.000808      3.221121
  C      -0.018329      1.438875      4.293102
  O      -0.683264      0.225715      3.853841
  C      -1.832507      0.406440      3.140866
  O      -2.322801      1.490349      2.856433
  N      -2.376829     -0.815905      2.841025
  C      -3.436302     -0.952939      1.854488
  C      -3.128636     -2.066844      0.847801
  C      -4.202530     -1.966723     -0.285596
  C      -3.720805     -1.242509     -1.553201
  C      -2.890206     -0.001051     -1.229242
  C      -1.635106     -0.375795     -0.404889
  C      -1.740121     -1.780074      0.212261
  C      -9.602836     -0.546650     10.699459
  C      -9.339384     -1.943780     10.138787
  C      -8.364477     -1.895418      8.979256
  O      -8.171100     -3.251305      8.504467
  C      -7.331361     -3.374095      7.438611
  O      -6.753326     -2.424849      6.907314
  N      -7.234681     -4.669583      7.051263
  C      -6.337924     -5.116430      6.001136
  C      -6.979879     -5.396667      4.612736
  C      -7.791823     -6.706602      4.806148
  C      -8.808540     -7.111372      3.722300
  C      -9.455206     -5.892383      3.039181
  C      -9.417612     -4.678988      3.965570
  C      -7.968003     -4.244873      4.206804
  C      -4.506806      3.790198      7.026111
  C      -4.351894      2.523266      6.186430
  C      -3.591496      1.448614      6.938837
  O      -3.475100      0.304924      6.063404
  C      -2.735940     -0.740556      6.546123
  O      -2.222393     -0.768862      7.656127
  N      -2.699404     -1.723127      5.592634
  C      -1.733230     -2.804750      5.657343
  C      -2.244234     -4.245229      5.874008
  C      -3.058103     -4.321729      7.187572
  C      -2.264091     -4.059675      8.477797
  C      -0.898380     -4.788586      8.516764
  C      -0.749948     -5.785508      7.365875
  C      -0.906205     -5.069771      6.023325
  H       2.611668      0.701827      3.611080
  H       2.633456      1.472379      2.008285
  H       1.532606      0.115647      2.327106
  H       0.291515      2.327538      2.365444
  H       1.367237      2.909826      3.638494
  H      -0.780896      2.172973      4.587259
  H       0.548638      1.123113      5.180194
  H      -1.759496     -1.624345      2.916064
  H      -3.550952      0.012816      1.348944
  H      -4.396718     -1.182806      2.337000
  H      -4.544783     -2.970350     -0.563037
  H      -5.089801     -1.452692      0.117556
  H      -4.592468     -0.973852     -2.170114
  H      -3.115564     -1.931567     -2.166370
  H      -2.598432      0.517313     -2.154879
  H      -3.516491      0.711724     -0.668056
  H      -1.461409      0.377832      0.377862
  H      -0.742264     -0.355087     -1.048995
  H      -1.556347     -2.516593     -0.581148
  H      -0.942329     -1.935125      0.955181
  H     -10.025837      0.117780      9.930987
  H      -8.675657     -0.083194     11.068657
  H     -10.313600     -0.586349     11.535996
  H     -10.281876     -2.400749      9.797540
  H      -8.931888     -2.598998     10.924941
  H      -7.391608     -1.480586      9.285623
  H      -8.749591     -1.277770      8.152945
  H      -7.751377     -5.351003      7.596738
  H      -5.856167     -6.044613      6.341499
  H      -5.537386     -4.378073      5.892973
  H      -7.097449     -7.533879      5.021312
  H      -8.359322     -6.547716      5.737626
  H      -9.591110     -7.715174      4.209502
  H      -8.344736     -7.764709      2.970932
  H      -8.903865     -5.634739      2.118584
  H     -10.484342     -6.129880      2.730673
  H      -9.919570     -4.916879      4.919718
  H      -9.974401     -3.838127      3.523032
  H      -7.952438     -3.451588      4.967430
  H      -7.587141     -3.798742      3.280801
  H      -5.060333      4.562013      6.474135
  H      -3.526944      4.211159      7.297953
  H      -5.053916      3.588135      7.959519
  H      -5.341437      2.129744      5.904328
  H      -3.818880      2.745939      5.248503
  H      -4.115910      1.146976      7.859522
  H      -2.582904      1.790023      7.221064
  H      -4.619722     -1.839078      4.825970
  H      -1.043953     -2.570866      6.480690
  H      -1.144996     -2.798303      4.724430
  H      -3.891688     -3.606328      7.117675
  H      -3.515142     -5.321735      7.236866
  H      -2.114735     -2.978188      8.598438
  H      -2.886636     -4.380753      9.327738
  H      -0.758557     -5.296839      9.482850
  H      -0.081372     -4.051578      8.437770
  H      -1.500343     -6.588694      7.468979
  H       0.235501     -6.276515      7.410664
  H      -0.816527     -5.773078      5.184468
  H      -0.051590     -4.380171      5.915226
  N      -5.296570     -2.396889      4.295115
  H      -5.974735     -2.670381      5.021416
  H      -5.810547     -1.760480      3.680565
  H      -2.843008     -1.355406      4.645538
  N      -5.699655     -3.877747      1.722094
  N      -6.490287     -3.845565      0.901028
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018375696209
  N      -3.119874     -3.370556      1.579398
  C      -2.803276     -4.469355      0.664254
  C      -2.459583     -5.721319      1.433587
  N      -3.525637     -6.060025      2.404794
  C      -4.712932     -6.666820      1.770527
  C      -5.934682     -6.588296      2.700494
  N      -5.825404     -5.513421      3.683478
  Mo     -4.323526     -4.136971      3.183573
  N      -3.043140     -4.765782      4.728340
  C      -3.221174     -6.217494      4.850763
  C      -2.983479     -6.902380      3.514284
  H      -4.251174     -6.451972      5.174279
  H      -2.547125     -6.677055      5.589428
  H      -3.452467     -7.898705      3.484504
  H      -1.905659     -7.037722      3.346677
  H      -6.822150     -6.472723      2.044090
  H      -6.057566     -7.559119      3.212940
  H      -4.908013     -6.115556      0.843851
  H      -4.507587     -7.720499      1.496608
  H      -1.926727     -4.248008      0.031079
  H      -3.633016     -4.674097     -0.046820
  H      -1.555188     -5.524240      2.024513
  H      -2.258814     -6.572565      0.755950
  C       1.976743      1.015655      2.778186
  C       0.898227      1.998971      3.228994
  C      -0.026233      1.438089      4.298311
  O      -0.690563      0.225292      3.857314
  C      -1.837768      0.406403      3.141145
  O      -2.327499      1.490445      2.856215
  N      -2.382128     -0.815728      2.840654
  C      -3.438857     -0.952525      1.851123
  C      -3.128499     -2.066620      0.845455
  C      -4.199904     -1.966590     -0.290398
  C      -3.714307     -1.244540     -1.557756
  C      -2.885143     -0.002298     -1.232983
  C      -1.632422     -0.375519     -0.404340
  C      -1.738468     -1.779465      0.213361
  C      -9.602234     -0.545077     10.700463
  C      -9.339069     -1.942177     10.139551
  C      -8.365751     -1.893529      8.978693
  O      -8.174705     -3.249006      8.501800
  C      -7.334589     -3.371617      7.436121
  O      -6.756546     -2.422293      6.905078
  N      -7.234896     -4.667510      7.050936
  C      -6.337866     -5.113799      6.000880
  C      -6.979935     -5.397450      4.613159
  C      -7.788705     -6.709228      4.809325
  C      -8.807192     -7.118099      3.728707
  C      -9.457623     -5.901634      3.044415
  C      -9.420283     -4.686664      3.968750
  C      -7.970860     -4.249114      4.205789
  C      -4.496945      3.793901      7.026588
  C      -4.345991      2.526222      6.187312
  C      -3.586422      1.450605      6.939204
  O      -3.474915      0.305481      6.064956
  C      -2.734316     -0.739767      6.546022
  O      -2.215765     -0.766610      7.653795
  N      -2.701770     -1.723439      5.593588
  C      -1.734449     -2.804237      5.655552
  C      -2.244229     -4.245071      5.871744
  C      -3.057739     -4.322479      7.185455
  C      -2.263308     -4.059348      8.475182
  C      -0.897506     -4.788218      8.514351
  C      -0.748433     -5.784599      7.363056
  C      -0.905598     -5.068800      6.020631
  H       2.605564      0.699191      3.624639
  H       2.632282      1.468545      2.021350
  H       1.529691      0.112831      2.338074
  H       0.290178      2.325767      2.371304
  H       1.362400      2.907813      3.647379
  H      -0.789050      2.172858      4.589992
  H       0.537699      1.122164      5.187286
  H      -1.765042     -1.624223      2.917186
  H      -3.551742      0.013123      1.344976
  H      -4.400827     -1.182126      2.330639
  H      -4.543372     -2.969969     -0.567261
  H      -5.087263     -1.450597      0.110138
  H      -4.583985     -0.976900     -2.177816
  H      -3.106977     -1.934431     -2.167923
  H      -2.590881      0.515012     -2.158435
  H      -3.513440      0.710833     -0.674510
  H      -1.461838      0.378658      0.378569
  H      -0.737414     -0.354357     -1.045469
  H      -1.552139     -2.516442     -0.579002
  H      -0.942609     -1.933708      0.958540
  H     -10.026891      0.119025      9.932618
  H      -8.674654     -0.081036     11.067978
  H     -10.311450     -0.585050     11.538309
  H     -10.281849     -2.399500      9.799526
  H      -8.930433     -2.597162     10.925311
  H      -7.391836     -1.480539      9.284312
  H      -8.751150     -1.274056      8.153866
  H      -7.751021     -5.349140      7.596716
  H      -5.854075     -6.040678      6.341913
  H      -5.538584     -4.374261      5.891507
  H      -7.092280     -7.534673      5.024627
  H      -8.354578     -6.550049      5.741812
  H      -9.587191     -7.722927      4.218645
  H      -8.343469     -7.771605      2.977427
  H      -8.907715     -5.645588      2.122743
  H     -10.486931     -6.141612      2.738401
  H      -9.918429     -4.924923      4.924661
  H      -9.980180     -3.847651      3.526694
  H      -7.955741     -3.453547      4.964054
  H      -7.592797     -3.805195      3.277535
  H      -5.050311      4.566418      6.475313
  H      -3.515744      4.213361      7.296149
  H      -5.042409      3.593351      7.961310
  H      -5.336821      2.134373      5.907139
  H      -3.814208      2.747393      5.248326
  H      -4.109567      1.151418      7.861465
  H      -2.576287      1.789642      7.218747
  H      -4.627269     -1.836347      4.824345
  H      -1.044101     -2.570338      6.477994
  H      -1.147496     -2.796651      4.721815
  H      -3.892067     -3.607909      7.115865
  H      -3.513688     -5.322966      7.235044
  H      -2.113876     -2.977706      8.594585
  H      -2.885538     -4.379294      9.325806
  H      -0.758065     -5.297024      9.480205
  H      -0.080541     -4.051062      8.436174
  H      -1.498161     -6.588443      7.466175
  H       0.237392     -6.274911      7.407579
  H      -0.815866     -5.772067      5.181759
  H      -0.051452     -4.378648      5.912202
  N      -5.300546     -2.396415      4.291360
  H      -5.980614     -2.670387      5.015677
  H      -5.813822     -1.761374      3.674815
  H      -2.849366     -1.356611      4.646795
  N      -5.701581     -3.872478      1.722484
  N      -6.495184     -3.830523      0.904877
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018379746470
  N      -3.119672     -3.371257      1.577038
  C      -2.804667     -4.469856      0.661199
  C      -2.461291     -5.722327      1.429733
  N      -3.526654     -6.059959      2.402023
  C      -4.715608     -6.664997      1.768898
  C      -5.935988     -6.585841      2.700568
  N      -5.824298     -5.512227      3.684616
  Mo     -4.322265     -4.136554      3.182330
  N      -3.041472     -4.767184      4.725934
  C      -3.219719     -6.218979      4.847654
  C      -2.984133     -6.903312      3.510563
  H      -4.249326     -6.453060      5.172724
  H      -2.544699     -6.679181      5.585094
  H      -3.454010     -7.899215      3.480682
  H      -1.906590     -7.039373      3.341800
  H      -6.824323     -6.468814      2.045361
  H      -6.059467     -7.556941      3.212233
  H      -4.911266     -6.112953      0.842815
  H      -4.511696     -7.718710      1.493965
  H      -1.928638     -4.248936      0.027133
  H      -3.635159     -4.673742     -0.049244
  H      -1.556038     -5.526353      2.019727
  H      -2.262318     -6.573659      0.751678
  C       1.969830      1.022314      2.784754
  C       0.889273      2.002795      3.236827
  C      -0.034792      1.438159      4.304498
  O      -0.696586      0.225068      3.860647
  C      -1.843524      0.405526      3.143924
  O      -2.334213      1.489292      2.859500
  N      -2.385611     -0.816888      2.840481
  C      -3.440136     -0.953470      1.848580
  C      -3.127428     -2.067233      0.843400
  C      -4.197016     -1.967642     -0.294235
  C      -3.708787     -1.247752     -1.561837
  C      -2.880832     -0.004682     -1.237159
  C      -1.629816     -0.376119     -0.405087
  C      -1.736247     -1.779475      0.213839
  C      -9.607460     -0.531387     10.686737
  C      -9.341087     -1.930154     10.131387
  C      -8.368718     -1.883571      8.969703
  O      -8.174787     -3.240285      8.497500
  C      -7.333950     -3.364894      7.432681
  O      -6.758560     -2.416072      6.897809
  N      -7.232348     -4.661784      7.051331
  C      -6.335278     -5.109724      6.001963
  C      -6.977906     -5.397234      4.615377
  C      -7.783144     -6.710686      4.814052
  C      -8.804196     -7.122127      3.736831
  C      -9.462571     -5.907164      3.056859
  C      -9.421854     -4.691995      3.980780
  C      -7.971557     -4.251697      4.206990
  C      -4.494930      3.789079      7.037068
  C      -4.344707      2.522513      6.195945
  C      -3.585535      1.445555      6.946247
  O      -3.474817      0.301459      6.070580
  C      -2.731846     -0.743433      6.548839
  O      -2.211490     -0.771031      7.655819
  N      -2.700759     -1.726295      5.595754
  C      -1.732598     -2.806423      5.654693
  C      -2.241525     -4.247678      5.869142
  C      -3.053751     -4.326838      7.183623
  C      -2.257915     -4.064469      8.472630
  C      -0.892163     -4.793602      8.509854
  C      -0.744095     -5.788599      7.357185
  C      -0.902665     -5.071382      6.015759
  H       2.598635      0.705165      3.630953
  H       2.625047      1.477913      2.029262
  H       1.524654      0.119640      2.342455
  H       0.281145      2.330222      2.379412
  H       1.351563      2.911607      3.657346
  H      -0.799114      2.170989      4.597097
  H       0.529107      1.121543      5.193264
  H      -1.767575     -1.624684      2.916869
  H      -3.551762      0.012102      1.342080
  H      -4.403272     -1.182708      2.325959
  H      -4.541332     -2.970940     -0.570344
  H      -5.084447     -1.450021      0.103980
  H      -4.577232     -0.981557     -2.184272
  H      -3.099826     -1.938494     -2.169380
  H      -2.584612      0.511343     -2.162677
  H      -3.510714      0.708983     -0.681161
  H      -1.461557      0.378957      0.377450
  H      -0.733326     -0.354857     -1.044131
  H      -1.547483     -2.517094     -0.577372
  H      -0.941855     -1.932310      0.960858
  H     -10.034644      0.128369      9.916568
  H      -8.680769     -0.063285     11.051294
  H     -10.315656     -0.569862     11.525490
  H     -10.282925     -2.391313      9.793993
  H      -8.930252     -2.580863     10.919533
  H      -7.395544     -1.467331      9.273205
  H      -8.756016     -1.267812      8.142997
  H      -7.747695     -5.342521      7.598981
  H      -5.850026     -6.035143      6.345007
  H      -5.536875     -4.369576      5.890536
  H      -7.084440     -7.534577      5.027751
  H      -8.346767     -6.552583      5.748070
  H      -9.579154     -7.731535      4.229018
  H      -8.340655     -7.772066      2.982312
  H      -8.919178     -5.650324      2.131487
  H     -10.493329     -6.149707      2.757728
  H      -9.912022     -4.931605      4.940467
  H      -9.986968     -3.854050      3.543269
  H      -7.952878     -3.451712      4.960506
  H      -7.599376     -3.813024      3.273856
  H      -5.047865      4.562706      6.486960
  H      -3.513441      4.207501      7.307150
  H      -5.040338      3.587438      7.971584
  H      -5.335783      2.131630      5.915324
  H      -3.812982      2.744857      5.257194
  H      -4.108660      1.145538      7.868267
  H      -2.575169      1.783677      7.225999
  H      -4.629647     -1.831994      4.820908
  H      -1.041346     -2.573359      6.476575
  H      -1.146683     -2.797115      4.720291
  H      -3.888394     -3.612509      7.115723
  H      -3.509262     -5.327550      7.232826
  H      -2.108148     -2.982857      8.592204
  H      -2.879116     -4.384499      9.323966
  H      -0.752177     -5.303714      9.474936
  H      -0.075125     -4.056477      8.432069
  H      -1.493621     -6.592646      7.460288
  H       0.241828     -6.278854      7.400160
  H      -0.813880     -5.773882      5.176125
  H      -0.048757     -4.380997      5.907040
  N      -5.300619     -2.394734      4.287871
  H      -5.981161     -2.668337      5.011838
  H      -5.814354     -1.761901      3.669393
  H      -2.851046     -1.359268      4.649549
  N      -5.701380     -3.869442      1.722824
  N      -6.496217     -3.823020      0.906706
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018382711735
  N      -3.119703     -3.370347      1.576745
  C      -2.805150     -4.468657      0.660510
  C      -2.462004     -5.721478      1.428512
  N      -3.527497     -6.059045      2.400668
  C      -4.716703     -6.663643      1.767418
  C      -5.937178     -6.584061      2.699108
  N      -5.824408     -5.511640      3.684193
  Mo     -4.322439     -4.135873      3.181961
  N      -3.041891     -4.767202      4.725365
  C      -3.219873     -6.219139      4.846416
  C      -2.985229     -6.903078      3.508898
  H      -4.249245     -6.453354      5.172128
  H      -2.544319     -6.679552      5.583261
  H      -3.456029     -7.898523      3.478888
  H      -1.907877     -7.040094      3.339669
  H      -6.825433     -6.465456      2.043999
  H      -6.061703     -7.555515      3.209783
  H      -4.912322     -6.111514      0.841393
  H      -4.512940     -7.717375      1.492518
  H      -1.929207     -4.247721      0.026232
  H      -3.635705     -4.672263     -0.049916
  H      -1.556661     -5.526013      2.018552
  H      -2.263418     -6.572653      0.750154
  C       1.971801      1.022368      2.787682
  C       0.891150      2.002679      3.239906
  C      -0.033525      1.437426      4.306732
  O      -0.695169      0.224687      3.861724
  C      -1.841803      0.405692      3.144699
  O      -2.332226      1.489708      2.860765
  N      -2.384517     -0.816434      2.841092
  C      -3.438873     -0.952135      1.848909
  C      -3.126663     -2.066031      0.843736
  C      -4.195924     -1.965550     -0.294151
  C      -3.706594     -1.246902     -1.562007
  C      -2.878202     -0.004107     -1.237462
  C      -1.627719     -0.375851     -0.404679
  C      -1.735060     -1.778931      0.214676
  C      -9.608100     -0.531206     10.686357
  C      -9.340576     -1.930032     10.131659
  C      -8.368956     -1.883041      8.969392
  O      -8.173606     -3.239797      8.497924
  C      -7.333239     -3.364050      7.432744
  O      -6.758109     -2.415011      6.897917
  N      -7.231051     -4.660928      7.051476
  C      -6.334053     -5.108582      6.001900
  C      -6.977335     -5.397513      4.615935
  C      -7.780604     -6.711865      4.815782
  C      -8.803295     -7.124259      3.740468
  C      -9.465895     -5.909979      3.063211
  C      -9.423355     -4.694812      3.986879
  C      -7.972646     -4.253169      4.207851
  C      -4.496981      3.788780      7.031822
  C      -4.346606      2.521417      6.191881
  C      -3.588088      1.444976      6.943557
  O      -3.476939      0.300175      6.068916
  C      -2.733623     -0.744113      6.547982
  O      -2.213092     -0.770606      7.654928
  N      -2.701680     -1.727346      5.595420
  C      -1.733027     -2.806928      5.654739
  C      -2.241745     -4.248238      5.868683
  C      -3.053792     -4.327632      7.183317
  C      -2.257619     -4.065490      8.472133
  C      -0.892067     -4.795017      8.509055
  C      -0.744285     -5.789621      7.356009
  C      -0.902986     -5.072113      6.014790
  H       2.600076      0.704411      3.633977
  H       2.627517      1.478467      2.032912
  H       1.526708      0.120120      2.344414
  H       0.283497      2.330820      2.382426
  H       1.353368      2.911110      3.661353
  H      -0.797985      2.170132      4.599337
  H       0.529877      1.120215      5.195605
  H      -1.766943     -1.624626      2.917098
  H      -3.549282      0.013473      1.342127
  H      -4.402457     -1.180053      2.325980
  H      -4.541709     -2.968434     -0.569879
  H      -5.082653     -1.446358      0.103528
  H      -4.574635     -0.980749     -2.185058
  H      -3.097630     -1.938370     -2.168715
  H      -2.581238      0.511446     -2.162992
  H      -3.508020      0.710023     -0.681969
  H      -1.459361      0.379379      0.377702
  H      -0.730967     -0.355220     -1.043362
  H      -1.546159     -2.516917     -0.576181
  H      -0.941073     -1.931754      0.962102
  H     -10.036480      0.127623      9.916066
  H      -8.681653     -0.061915     11.049988
  H     -10.315694     -0.569963     11.525593
  H     -10.282160     -2.392374      9.795184
  H      -8.928571     -2.579847     10.919928
  H      -7.396153     -1.465329      9.272026
  H      -8.757524     -1.268351      8.142482
  H      -7.746261     -5.341793      7.599100
  H      -5.847566     -6.033219      6.345367
  H      -5.536501     -4.367665      5.889598
  H      -7.080599     -7.535069      5.027978
  H      -8.342717     -6.554940      5.750895
  H      -9.575610     -7.735897      4.234038
  H      -8.340300     -7.772352      2.984035
  H      -8.926162     -5.652473      2.135829
  H     -10.497355     -6.153908      2.767645
  H      -9.909625     -4.934889      4.948460
  H      -9.990966     -3.857343      3.551694
  H      -7.952132     -3.451672      4.959635
  H      -7.603600     -3.816381      3.272622
  H      -5.049263      4.562112      6.480682
  H      -3.515515      4.207034      7.302201
  H      -5.043046      3.588082      7.966148
  H      -5.337630      2.130623      5.911025
  H      -3.814322      2.742838      5.253228
  H      -4.111868      1.145772      7.865466
  H      -2.577884      1.783229      7.223731
  H      -4.632248     -1.829007      4.819004
  H      -1.042239     -2.573710      6.476945
  H      -1.146670     -2.797342      4.720592
  H      -3.888317     -3.613175      7.115684
  H      -3.509448     -5.328284      7.232474
  H      -2.107453     -2.983907      8.591586
  H      -2.878663     -4.385272      9.323657
  H      -0.752264     -5.305618      9.473902
  H      -0.074817     -4.058102      8.431620
  H      -1.493870     -6.593622      7.459001
  H       0.241602     -6.279966      7.398705
  H      -0.814617     -5.774584      5.175078
  H      -0.049014     -4.381869      5.905840
  N      -5.301842     -2.393548      4.286225
  H      -5.982338     -2.667175      5.010231
  H      -5.816168     -1.762329      3.666557
  H      -2.852413     -1.361231      4.648985
  N      -5.701686     -3.866980      1.723143
  N      -6.497566     -3.817733      0.908206
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018385793474
  N      -3.119219     -3.369496      1.576581
  C      -2.805880     -4.467608      0.659808
  C      -2.462322     -5.720699      1.427108
  N      -3.527513     -6.058090      2.399640
  C      -4.716920     -6.662710      1.766608
  C      -5.937454     -6.582868      2.698400
  N      -5.824159     -5.510818      3.683650
  Mo     -4.322074     -4.135262      3.181912
  N      -3.041613     -4.766857      4.725264
  C      -3.219524     -6.218950      4.845578
  C      -2.985156     -6.902405      3.507696
  H      -4.248862     -6.453275      5.171270
  H      -2.543924     -6.679572      5.582236
  H      -3.456161     -7.897739      3.477474
  H      -1.907862     -7.039588      3.338236
  H      -6.825811     -6.463895      2.043545
  H      -6.062027     -7.554472      3.208835
  H      -4.912854     -6.110646      0.840623
  H      -4.513010     -7.716457      1.492003
  H      -1.930670     -4.246585      0.024477
  H      -3.637078     -4.671205     -0.049840
  H      -1.556512     -5.525705      2.016583
  H      -2.264532     -6.571782      0.748408
  C       1.974261      1.018323      2.790108
  C       0.894413      1.999617      3.242106
  C      -0.031214      1.435131      4.308531
  O      -0.693787      0.222990      3.863225
  C      -1.840144      0.405007      3.146064
  O      -2.329331      1.489475      2.861752
  N      -2.383945     -0.816640      2.842279
  C      -3.437875     -0.951182      1.849470
  C      -3.126117     -2.065048      0.844094
  C      -4.195730     -1.964276     -0.293473
  C      -3.706176     -1.247182     -1.562098
  C      -2.877798     -0.004191     -1.238414
  C      -1.627176     -0.375503     -0.405630
  C      -1.734505     -1.778135      0.214799
  C      -9.606811     -0.528910     10.685284
  C      -9.338818     -1.927908     10.131227
  C      -8.367633     -1.881123      8.968610
  O      -8.171455     -3.238076      8.498126
  C      -7.331405     -3.362531      7.432747
  O      -6.755089     -2.413798      6.898616
  N      -7.229888     -4.659380      7.051178
  C      -6.332860     -5.107281      6.001744
  C      -6.976577     -5.396882      4.616210
  C      -7.779019     -6.711478      4.816747
  C      -8.802944     -7.124019      3.742569
  C      -9.466946     -5.910021      3.066314
  C      -9.423494     -4.694820      3.989600
  C      -7.972567     -4.252739      4.208576
  C      -4.507081      3.785350      7.029798
  C      -4.354484      2.517801      6.190471
  C      -3.593540      1.443311      6.942473
  O      -3.480087      0.298432      6.068329
  C      -2.734461     -0.744169      6.547461
  O      -2.214060     -0.769600      7.654490
  N      -2.701822     -1.727945      5.595566
  C      -1.732651     -2.806977      5.655025
  C      -2.241071     -4.248437      5.868587
  C      -3.052532     -4.328214      7.183613
  C      -2.255678     -4.066280      8.471988
  C      -0.890396     -4.796390      8.508384
  C      -0.743010     -5.790267      7.354677
  C      -0.902221     -5.072252      6.013802
  H       2.601842      0.699480      3.636591
  H       2.630768      1.473984      2.035761
  H       1.528441      0.116633      2.346431
  H       0.287387      2.328504      2.384481
  H       1.357395      2.907503      3.663920
  H      -0.795219      2.168481      4.600728
  H       0.531570      1.117417      5.197605
  H      -1.767133     -1.625448      2.918025
  H      -3.547050      0.014600      1.342634
  H      -4.401948     -1.177886      2.326090
  H      -4.542975     -2.966930     -0.568226
  H      -5.081581     -1.443489      0.104072
  H      -4.574170     -0.981720     -2.185521
  H      -3.097127     -1.939329     -2.167957
  H      -2.580882      0.510923     -2.164199
  H      -3.507582      0.710151     -0.683134
  H      -1.458420      0.380265      0.376154
  H      -0.730607     -0.355520     -1.044588
  H      -1.545540     -2.516677     -0.575535
  H      -0.940490     -1.930293      0.962287
  H     -10.035874      0.129256      9.914811
  H      -8.680397     -0.059010     11.048204
  H     -10.314007     -0.567541     11.524851
  H     -10.280349     -2.390842      9.795414
  H      -8.926220     -2.577124     10.919687
  H      -7.395111     -1.462219      9.270437
  H      -8.757095     -1.267566      8.141247
  H      -7.745959     -5.340008      7.598300
  H      -5.845898     -6.031462      6.345763
  H      -5.535700     -4.366068      5.888928
  H      -7.078442     -7.534566      5.027643
  H      -8.340043     -6.555660      5.752669
  H      -9.574423     -7.735743      4.237373
  H      -8.341018     -7.772028      2.985427
  H      -8.928691     -5.652405      2.138079
  H     -10.498645     -6.154485      2.771964
  H      -9.907968     -4.934897      4.952119
  H      -9.992094     -3.857437      3.555550
  H      -7.951274     -3.451220      4.960236
  H      -7.604806     -3.816317      3.272746
  H      -5.060898      4.557345      6.478337
  H      -3.526335      4.205518      7.299798
  H      -5.052617      3.584037      7.964294
  H      -5.344858      2.125004      5.910140
  H      -3.822992      2.739779      5.251500
  H      -4.116521      1.143320      7.864588
  H      -2.584053      1.783918      7.222420
  H      -4.633504     -1.826435      4.817664
  H      -1.042237     -2.573646      6.477501
  H      -1.146025     -2.797014      4.721027
  H      -3.886993     -3.613665      7.116435
  H      -3.508236     -5.328855      7.232793
  H      -2.104913     -2.984749      8.591188
  H      -2.876445     -4.385675      9.323844
  H      -0.750796     -5.307844      9.472808
  H      -0.072854     -4.059754      8.431524
  H      -1.492510     -6.594374      7.457412
  H       0.242943     -6.280543      7.396822
  H      -0.814213     -5.774588      5.173941
  H      -0.048313     -4.381997      5.904497
  N      -5.302006     -2.392356      4.285072
  H      -5.982558     -2.666001      5.008989
  H      -5.816556     -1.762373      3.664326
  H      -2.853339     -1.362892      4.648880
  N      -5.701376     -3.864234      1.723899
  N      -6.499458     -3.810320      0.911402
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018386336994
  N      -3.119904     -3.368934      1.576294
  C      -2.806918     -4.466965      0.659349
  C      -2.462857     -5.720120      1.426339
  N      -3.527827     -6.057585      2.399089
  C      -4.717258     -6.662279      1.766116
  C      -5.937845     -6.582422      2.697987
  N      -5.823848     -5.511010      3.683760
  Mo     -4.322319     -4.135055      3.182108
  N      -3.041186     -4.766693      4.725010
  C      -3.219185     -6.218821      4.845013
  C      -2.985216     -6.902047      3.506949
  H      -4.248497     -6.453128      5.170810
  H      -2.543496     -6.679552      5.581510
  H      -3.456289     -7.897357      3.476748
  H      -1.907972     -7.039307      3.337203
  H      -6.826305     -6.462666      2.043472
  H      -6.062586     -7.554284      3.207881
  H      -4.913405     -6.110171      0.840208
  H      -4.513179     -7.715986      1.491600
  H      -1.932202     -4.245624      0.023430
  H      -3.638427     -4.670831     -0.049877
  H      -1.556833     -5.525240      2.015533
  H      -2.265282     -6.571122      0.747491
  C       1.973799      1.018007      2.793503
  C       0.893801      1.999034      3.245719
  C      -0.032543      1.433755      4.311110
  O      -0.694914      0.221977      3.864425
  C      -1.840885      0.404601      3.146836
  O      -2.330131      1.489308      2.863558
  N      -2.384956     -0.816797      2.842490
  C      -3.438707     -0.950683      1.849419
  C      -3.126988     -2.064410      0.843954
  C      -4.196572     -1.963531     -0.293700
  C      -3.706717     -1.246974     -1.562495
  C      -2.878659     -0.003792     -1.238832
  C      -1.628062     -0.374837     -0.405924
  C      -1.735300     -1.777321      0.214911
  C      -9.609258     -0.527042     10.681840
  C      -9.339773     -1.926309     10.129222
  C      -8.368672     -1.879739      8.966530
  O      -8.170653     -3.237040      8.497868
  C      -7.330567     -3.361741      7.432568
  O      -6.754808     -2.413065      6.897745
  N      -7.228936     -4.658697      7.051367
  C      -6.331787     -5.106855      6.002144
  C      -6.975771     -5.397268      4.616975
  C      -7.777263     -6.712334      4.817980
  C      -8.801393     -7.125443      3.744162
  C      -9.466811     -5.911822      3.068726
  C      -9.423394     -4.696737      3.992138
  C      -7.972575     -4.253660      4.209405
  C      -4.504484      3.786258      7.027614
  C      -4.352607      2.518099      6.189057
  C      -3.592606      1.443458      6.941785
  O      -3.479539      0.298162      6.068198
  C      -2.734905     -0.744843      6.548044
  O      -2.214052     -0.769795      7.654866
  N      -2.701421     -1.728364      5.595972
  C      -1.732057     -2.807172      5.655391
  C      -2.240380     -4.248803      5.868351
  C      -3.051502     -4.329175      7.183572
  C      -2.254258     -4.067730      8.471789
  C      -0.889163     -4.798262      8.507679
  C      -0.741994     -5.791386      7.353299
  C      -0.901519     -5.072659      6.012837
  H       2.600738      0.698224      3.640110
  H       2.630909      1.474339      2.040090
  H       1.528160      0.116803      2.348650
  H       0.287329      2.328753      2.388032
  H       1.356658      2.906476      3.668635
  H      -0.796740      2.166903      4.603303
  H       0.529685      1.115316      5.200266
  H      -1.768259     -1.625759      2.917671
  H      -3.547413      0.015234      1.342736
  H      -4.402964     -1.177046      2.325773
  H      -4.544354     -2.966089     -0.568100
  H      -5.082109     -1.442079      0.103674
  H      -4.574543     -0.981917     -2.186322
  H      -3.097324     -1.939272     -2.167846
  H      -2.581705      0.511429     -2.164551
  H      -3.508687      0.710364     -0.683587
  H      -1.459278      0.381166      0.375627
  H      -0.731515     -0.355104     -1.044917
  H      -1.545997     -2.516040     -0.575155
  H      -0.941433     -1.929031      0.962645
  H     -10.039125      0.129828      9.910703
  H      -8.683304     -0.055787     11.044187
  H     -10.316362     -0.565530     11.521500
  H     -10.280828     -2.390593      9.793923
  H      -8.926448     -2.574288     10.918325
  H      -7.396758     -1.458931      9.267654
  H      -8.759101     -1.267955      8.138293
  H      -7.745101     -5.339171      7.598576
  H      -5.844282     -6.030518      6.346752
  H      -5.535061     -4.365227      5.888888
  H      -7.076011     -7.535011      5.028251
  H      -8.337987     -6.557410      5.754213
  H      -9.572172     -7.737757      4.239347
  H      -8.339519     -7.772989      2.986597
  H      -8.929685     -5.653499      2.140012
  H     -10.498533     -6.157049      2.775126
  H      -9.906410     -4.937217      4.955292
  H      -9.993172     -3.859699      3.558984
  H      -7.950871     -3.451716      4.960630
  H      -7.605892     -3.817760      3.272903
  H      -5.057509      4.558359      6.475524
  H      -3.523491      4.205778      7.297696
  H      -5.050521      3.585859      7.962012
  H      -5.343228      2.125937      5.908730
  H      -3.820735      2.739130      5.250076
  H      -4.116066      1.144173      7.863855
  H      -2.583048      1.783664      7.221966
  H      -4.634462     -1.825081      4.816865
  H      -1.041964     -2.574076      6.478207
  H      -1.145134     -2.796780      4.721592
  H      -3.885935     -3.614543      7.116834
  H      -3.507220     -5.329823      7.232484
  H      -2.103135     -2.986278      8.591141
  H      -2.874907     -4.387116      9.323727
  H      -0.749710     -5.310502      9.471710
  H      -0.071423     -4.061802      8.431361
  H      -1.491418     -6.595605      7.455618
  H       0.244002     -6.281615      7.394966
  H      -0.813714     -5.774661      5.172668
  H      -0.047634     -4.382364      5.903537
  N      -5.302498     -2.392031      4.284866
  H      -5.982561     -2.665897      5.009126
  H      -5.817757     -1.763026      3.663724
  H      -2.852962     -1.363399      4.649290
  N      -5.701893     -3.863876      1.724714
  N      -6.501649     -3.807976      0.913983
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018387458387
  N      -3.119642     -3.369078      1.575716
  C      -2.807013     -4.467292      0.658851
  C      -2.463028     -5.720379      1.426000
  N      -3.527912     -6.057568      2.398979
  C      -4.717338     -6.662350      1.766105
  C      -5.937881     -6.582426      2.697984
  N      -5.823850     -5.510695      3.683432
  Mo     -4.322234     -4.134970      3.181752
  N      -3.041094     -4.766294      4.724833
  C      -3.219229     -6.218399      4.844879
  C      -2.985121     -6.901749      3.506949
  H      -4.248596     -6.452673      5.170525
  H      -2.543648     -6.679164      5.581456
  H      -3.455878     -7.897225      3.476948
  H      -1.907842     -7.038705      3.337191
  H      -6.826481     -6.462932      2.043641
  H      -6.062339     -7.554196      3.208137
  H      -4.913394     -6.110245      0.840174
  H      -4.513293     -7.716091      1.491687
  H      -1.932435     -4.246164      0.022731
  H      -3.638751     -4.671139     -0.050108
  H      -1.556903     -5.525561      2.015032
  H      -2.265655     -6.571514      0.747257
  C       1.973553      1.016694      2.792151
  C       0.893941      1.998207      3.244220
  C      -0.032383      1.433562      4.309950
  O      -0.695151      0.221801      3.863789
  C      -1.841186      0.404470      3.146303
  O      -2.330082      1.489189      2.862472
  N      -2.385329     -0.816902      2.841986
  C      -3.438617     -0.950743      1.848383
  C      -3.126472     -2.064600      0.843219
  C      -4.195503     -1.963720     -0.294983
  C      -3.704862     -1.247455     -1.563610
  C      -2.877125     -0.004156     -1.239542
  C      -1.626927     -0.375106     -0.406041
  C      -1.734464     -1.777523      0.214916
  C      -9.606797     -0.526726     10.683363
  C      -9.338025     -1.925849     10.130044
  C      -8.366951     -1.879223      8.967320
  O      -8.169362     -3.236472      8.498279
  C      -7.329698     -3.361059      7.432596
  O      -6.754066     -2.412349      6.897723
  N      -7.228216     -4.657970      7.051245
  C      -6.331266     -5.106065      6.001826
  C      -6.975582     -5.396659      4.616854
  C      -7.777178     -6.711655      4.818294
  C      -8.801423     -7.125021      3.744666
  C      -9.466327     -5.911542      3.068528
  C      -9.423105     -4.696174      3.991647
  C      -7.972330     -4.253126      4.209175
  C      -4.508799      3.784420      7.030259
  C      -4.355507      2.517002      6.190868
  C      -3.595205      1.442318      6.943247
  O      -3.480731      0.297812      6.068814
  C      -2.735785     -0.745096      6.548463
  O      -2.216058     -0.770680      7.655802
  N      -2.701564     -1.728168      5.596007
  C      -1.732211     -2.806933      5.655632
  C      -2.240591     -4.248581      5.868379
  C      -3.052086     -4.328922      7.183340
  C      -2.255128     -4.067337      8.471702
  C      -0.890141     -4.798087      8.508100
  C      -0.742668     -5.791242      7.353768
  C      -0.901803     -5.072495      6.013242
  H       2.600481      0.696965      3.638788
  H       2.630734      1.472578      2.038531
  H       1.527568      0.115509      2.347613
  H       0.287414      2.327808      2.386518
  H       1.357146      2.905644      3.666741
  H      -0.796343      2.167003      4.601996
  H       0.529880      1.115280      5.199142
  H      -1.768707     -1.625905      2.917425
  H      -3.546981      0.015129      1.341565
  H      -4.403153     -1.177012      2.324220
  H      -4.543391     -2.966265     -0.569304
  H      -5.081102     -1.441998      0.101901
  H      -4.572260     -0.982559     -2.188086
  H      -3.095007     -1.939830     -2.168408
  H      -2.579801      0.511192     -2.165073
  H      -3.507534      0.709852     -0.684548
  H      -1.458487      0.381023      0.375476
  H      -0.730090     -0.355501     -1.044639
  H      -1.544642     -2.516359     -0.574909
  H      -0.941036     -1.929060      0.963154
  H     -10.036316      0.130766      9.912561
  H      -8.680629     -0.056124     11.046006
  H     -10.313963     -0.565276     11.522968
  H     -10.279311     -2.389506      9.794532
  H      -8.924975     -2.574417     10.918806
  H      -7.394899     -1.458799      9.268539
  H      -8.757225     -1.267086      8.139275
  H      -7.744311     -5.338481      7.598491
  H      -5.843612     -6.029698      6.346295
  H      -5.534596     -4.364368      5.888351
  H      -7.075892     -7.534255      5.028674
  H      -8.337812     -6.556468      5.754531
  H      -9.572585     -7.736663      4.240084
  H      -8.339700     -7.773231      2.987591
  H      -8.928804     -5.653460      2.139981
  H     -10.497979     -6.156691      2.774572
  H      -9.906477     -4.936279      4.954699
  H      -9.992659     -3.859283      3.557906
  H      -7.950704     -3.451140      4.960359
  H      -7.605488     -3.817206      3.272750
  H      -5.062018      4.556541      6.478367
  H      -3.528285      4.204457      7.301298
  H      -5.055329      3.582962      7.964148
  H      -5.345673      2.124297      5.909653
  H      -3.823187      2.739089      5.252385
  H      -4.119031      1.141912      7.864749
  H      -2.586076      1.783057      7.224338
  H      -4.634019     -1.824051      4.815515
  H      -1.042432     -2.573937      6.478762
  H      -1.144907     -2.796381      4.722097
  H      -3.886509     -3.614278      7.116310
  H      -3.507824     -5.329556      7.232208
  H      -2.103909     -2.985874      8.590879
  H      -2.876070     -4.386425      9.323548
  H      -0.751113     -5.310363      9.472173
  H      -0.072265     -4.061746      8.432088
  H      -1.492156     -6.595432      7.455851
  H       0.243296     -6.281514      7.395738
  H      -0.813716     -5.774449      5.173056
  H      -0.047862     -4.382203      5.904269
  N      -5.302062     -2.391420      4.284001
  H      -5.981876     -2.665060      5.008596
  H      -5.817608     -1.762885      3.662624
  H      -2.852783     -1.362934      4.649378
  N      -5.701836     -3.863109      1.724623
  N      -6.502597     -3.805545      0.915006
131
Coordinates from ORCA-job /scratch/magstr/orcajob__5679061-vDSB/orca E -6618.018388131815
  N      -3.119304     -3.369274      1.575672
  C      -2.806773     -4.467612      0.658870
  C      -2.462945     -5.720643      1.426194
  N      -3.527882     -6.057739      2.399218
  C      -4.717184     -6.662566      1.766213
  C      -5.937793     -6.582658      2.697911
  N      -5.823857     -5.510744      3.683218
  Mo     -4.322140     -4.135116      3.181728
  N      -3.040969     -4.766164      4.725052
  C      -3.219299     -6.218263      4.845113
  C      -2.985046     -6.901738      3.507289
  H      -4.248711     -6.452493      5.170658
  H      -2.543835     -6.679159      5.581702
  H      -3.455549     -7.897349      3.477442
  H      -1.907731     -7.038474      3.337583
  H      -6.826376     -6.463207      2.043564
  H      -6.062217     -7.554359      3.208170
  H      -4.912926     -6.110418      0.840242
  H      -4.513174     -7.716328      1.491808
  H      -1.932175     -4.246622      0.022776
  H      -3.638605     -4.671369     -0.050008
  H      -1.556863     -5.525804      2.015273
  H      -2.265527     -6.571854      0.747554
  C       1.972899      1.016203      2.791907
  C       0.893371      1.997923      3.243721
  C      -0.032953      1.433636      4.309628
  O      -0.695811      0.221802      3.863786
  C      -1.841817      0.404390      3.146210
  O      -2.330644      1.489066      2.862092
  N      -2.385907     -0.817012      2.841944
  C      -3.438793     -0.950956      1.847872
  C      -3.126275     -2.064930      0.842913
  C      -4.195247     -1.964431     -0.295394
  C      -3.704509     -1.248509     -1.564142
  C      -2.877084     -0.004944     -1.240219
  C      -1.626851     -0.375517     -0.406652
  C      -1.734245     -1.777783      0.214678
  C      -9.605785     -0.525788     10.683248
  C      -9.337986     -1.924866     10.129351
  C      -8.366285     -1.878519      8.967128
  O      -8.169334     -3.235788      8.497808
  C      -7.329709     -3.360522      7.432080
  O      -6.754316     -2.411851      6.896902
  N      -7.228418     -4.657458      7.050815
  C      -6.331509     -5.105733      6.001428
  C      -6.975742     -5.396347      4.616463
  C      -7.777588     -6.711235      4.818141
  C      -8.801931     -7.124703      3.744622
  C      -9.466280     -5.911240      3.067869
  C      -9.423086     -4.695633      3.990829
  C      -7.972286     -4.252825      4.208557
  C      -4.510594      3.783193      7.033184
  C      -4.356870      2.516254      6.193198
  C      -3.595694      1.441629      6.944794
  O      -3.480835      0.297646      6.069714
  C      -2.735537     -0.745271      6.548916
  O      -2.215917     -0.771171      7.656305
  N      -2.701190     -1.728000      5.596167
  C      -1.731925     -2.806828      5.655521
  C      -2.240270     -4.248486      5.868483
  C      -3.051453     -4.328827      7.183624
  C      -2.254193     -4.067105      8.471788
  C      -0.889204     -4.797866      8.507967
  C      -0.741873     -5.791028      7.353611
  C      -0.901336     -5.072202      6.013153
  H       2.599759      0.696628      3.638654
  H       2.630162      1.471834      2.038208
  H       1.526854      0.114958      2.347555
  H       0.286840      2.327312      2.385933
  H       1.356651      2.905450      3.665952
  H      -0.796839      2.167203      4.601532
  H       0.529290      1.115531      5.198901
  H      -1.769255     -1.625962      2.917711
  H      -3.547040      0.014881      1.340990
  H      -4.403512     -1.177345      2.323297
  H      -4.543110     -2.967101     -0.569345
  H      -5.080873     -1.442636      0.101321
  H      -4.571796     -0.983924     -2.188910
  H      -3.094392     -1.940950     -2.168597
  H      -2.579915      0.510449     -2.165769
  H      -3.507712      0.708911     -0.685282
  H      -1.458475      0.380878      0.374631
  H      -0.730029     -0.356036     -1.045279
  H      -1.544162     -2.516806     -0.574902
  H      -0.940889     -1.928982      0.963057
  H     -10.034206      0.132539      9.912547
  H      -8.679439     -0.056226     11.046766
  H     -10.313537     -0.564135     11.522368
  H     -10.279486     -2.387525      9.793081
  H      -8.925901     -2.574208     10.917976
  H      -7.394091     -1.458905      9.269030
  H      -8.755669     -1.265815      8.139102
  H      -7.744508     -5.337893      7.598165
  H      -5.844059     -6.029485      6.345853
  H      -5.534667     -4.364195      5.887991
  H      -7.076351     -7.533803      5.028735
  H      -8.338213     -6.555603      5.754310
  H      -9.573474     -7.735816      4.240084
  H      -8.340252     -7.773433      2.987970
  H      -8.928388     -5.653363      2.139485
  H     -10.497932     -6.156148      2.773686
  H      -9.906888     -4.935410      4.953723
  H      -9.992331     -3.858827      3.556487
  H      -7.950618     -3.450615      4.959511
  H      -7.605243     -3.817053      3.272152
  H      -5.064465      4.555227      6.481820
  H      -3.530247      4.203725      7.304059
  H      -5.056692      3.581052      7.967183
  H      -5.346894      2.123042      5.912185
  H      -3.824985      2.739042      5.254632
  H      -4.119035      1.140466      7.866322
  H      -2.586668      1.782816      7.225696
  H      -4.633763     -1.823374      4.814452
  H      -1.041827     -2.573887      6.478415
  H      -1.144919     -2.796268      4.721816
  H      -3.885963     -3.614256      7.116780
  H      -3.507087     -5.329488      7.232682
  H      -2.103012     -2.985623      8.590802
  H      -2.874961     -4.386042      9.323828
  H      -0.750007     -5.310117      9.472030
  H      -0.071348     -4.061515      8.431792
  H      -1.491274     -6.595284      7.455844
  H       0.244132     -6.281228      7.395377
  H      -0.813131     -5.773966      5.172828
  H      -0.047540     -4.381692      5.904289
  N      -5.301816     -2.391214      4.283501
  H      -5.981260     -2.664726      5.008530
  H      -5.817865     -1.763217      3.661991
  H      -2.852797     -1.362618      4.649653
  N      -5.701595     -3.862410      1.724729
  N      -6.503253     -3.803217      0.916118
