105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7149.376141199091
  N      -2.970161     -3.716901      2.299306
  C      -2.543984     -4.803687      1.425481
  C      -2.254791     -6.071003      2.227087
  N      -3.382312     -6.402248      3.100003
  C      -4.510762     -7.009947      2.396755
  C      -5.848975     -6.772472      3.148599
  N      -5.913406     -5.491839      3.845796
  Mo     -4.130175     -4.545763      3.866857
  N      -2.949069     -5.014569      5.375636
  C      -2.277310     -6.309173      5.318872
  C      -2.932791     -7.205197      4.245426
  H      -2.345075     -6.833442      6.281672
  H      -1.208729     -6.179941      5.095045
  H      -3.825979     -7.674078      4.671048
  H      -2.239545     -7.997811      3.940173
  H      -6.665596     -6.852304      2.402541
  H      -6.009892     -7.604548      3.858351
  H      -4.588037     -6.533917      1.413868
  H      -4.372569     -8.086777      2.238955
  H      -1.636353     -4.534427      0.869939
  H      -3.329656     -5.015910      0.673908
  H      -1.405542     -5.851163      2.876266
  H      -1.999153     -6.896496      1.553179
  C      -3.866879     -1.014554     -0.275229
  C      -3.369251     -2.377627      0.191548
  C      -3.832788     -2.759215      1.621179
  C      -5.237750     -3.384932      1.754078
  N      -6.281372     -2.562450      2.307301
  C      -6.627337     -1.304808      1.709714
  C      -7.351806     -1.217432      0.515956
  C      -7.732122      0.011172     -0.001316
  C      -7.410159      1.181342      0.657644
  C      -6.696629      1.116540      1.853065
  S      -6.252993      2.550830      2.756138
  C      -6.301359     -0.118150      2.372482
  C      -9.303732     -5.838955      5.756322
  C      -8.103939     -6.303040      4.930284
  C      -7.103321     -5.183816      4.663559
  C      -7.629610     -3.870779      4.172709
  N      -7.415803     -2.939748      5.285525
  C      -7.602941     -1.564275      5.241982
  C      -8.536277     -0.925080      4.410649
  C      -8.811769      0.425232      4.546236
  C      -8.157344      1.195056      5.486243
  C      -7.192245      0.596773      6.297164
  S      -6.284893      1.506757      7.489745
  C      -6.915602     -0.760852      6.169186
  C      -1.269135     -5.354239      8.442045
  C      -1.408985     -4.308800      7.335835
  C      -2.756717     -4.194896      6.560923
  C      -3.984552     -4.345333      7.516721
  N      -5.233030     -4.499513      6.754143
  C      -6.028304     -5.573254      7.308624
  C      -5.692831     -6.914187      7.111127
  C      -6.359918     -7.914488      7.809032
  C      -7.362058     -7.605565      8.705828
  C      -7.731378     -6.271448      8.900080
  S      -8.988290     -5.784155      9.998837
  C      -7.059694     -5.270049      8.192114
  H      -3.470850     -0.798756     -1.262073
  H      -3.542889     -0.235077      0.413061
  H      -4.954903     -0.996556     -0.320630
  H      -2.277566     -2.367168      0.195361
  H      -3.698291     -3.141185     -0.517823
  H      -3.778153     -1.812525      2.197737
  H      -5.577851     -3.855555      0.791437
  H      -5.003819     -4.193489      2.489458
  H      -5.862654     -2.305945      3.193095
  H      -7.603199     -2.144379      0.014680
  H      -8.283219      0.048482     -0.927581
  H      -7.708398      2.134098      0.248604
  H      -6.763102      3.454718      1.912821
  H      -5.726852     -0.136365      3.307347
  H      -9.923133     -6.684916      6.031900
  H      -9.911658     -5.137757      5.188433
  H      -8.966682     -5.328647      6.657265
  H      -8.486590     -6.721469      3.989331
  H      -7.607798     -7.121187      5.464031
  H      -6.624238     -4.856555      5.570694
  H      -8.642179     -3.822994      3.716604
  H      -6.802775     -3.644815      3.505013
  H      -6.491596     -3.290242      5.442333
  H      -9.055867     -1.526490      3.668765
  H      -9.556685      0.873943      3.909150
  H      -8.392701      2.241241      5.593585
  H      -6.950321      2.660776      7.388358
  H      -6.179682     -1.232966      6.831533
  H      -1.476652     -6.361363      8.094545
  H      -1.924162     -5.125237      9.277529
  H      -0.244331     -5.323743      8.800702
  H      -1.238623     -3.327138      7.782129
  H      -0.630413     -4.454021      6.583833
  H      -2.782251     -3.140908      6.192758
  H      -3.830768     -5.216818      8.161277
  H      -4.047416     -3.458970      8.169253
  H      -4.756372     -4.823654      5.876729
  H      -4.881639     -7.151654      6.428195
  H      -6.073534     -8.944148      7.663437
  H      -7.847192     -8.391766      9.263341
  H      -9.244604     -6.988894     10.522958
  H      -7.305478     -4.220544      8.343146
  N      -5.022436     -3.071565      5.118860
  H      -5.795482     -2.585730      4.666396
  H      -4.365050     -2.347653      5.405489
  H      -5.402077     -3.462974      5.979693
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.545833205183
  N      -2.992580     -3.728606      2.283903
  C      -2.573721     -4.817498      1.409574
  C      -2.280052     -6.083658      2.213274
  N      -3.401937     -6.412597      3.094889
  C      -4.534044     -7.019890      2.401319
  C      -5.864609     -6.777599      3.162477
  N      -5.927250     -5.497789      3.859482
  Mo     -4.146277     -4.554642      3.860330
  N      -2.946363     -5.026927      5.359081
  C      -2.275008     -6.318343      5.305790
  C      -2.941727     -7.215621      4.240043
  H      -2.333951     -6.838490      6.271471
  H      -1.208177     -6.189792      5.072819
  H      -3.831643     -7.683295      4.673451
  H      -2.250895     -8.008989      3.931294
  H      -6.685700     -6.858086      2.421627
  H      -6.020747     -7.608575      3.874702
  H      -4.617802     -6.545666      1.418225
  H      -4.398023     -8.097149      2.244316
  H      -1.669105     -4.550643      0.847840
  H      -3.364140     -5.030243      0.663390
  H      -1.426210     -5.862475      2.856350
  H      -2.029267     -6.910862      1.539826
  C      -3.923703     -1.005473     -0.262331
  C      -3.419858     -2.372720      0.184730
  C      -3.858657     -2.766071      1.618339
  C      -5.259812     -3.389128      1.771973
  N      -6.269223     -2.573286      2.374866
  C      -6.604838     -1.301298      1.819574
  C      -7.375171     -1.159355      0.662617
  C      -7.736393      0.094760      0.199253
  C      -7.346040      1.232242      0.879151
  C      -6.581519      1.109172      2.040020
  S      -6.051292      2.502809      2.958771
  C      -6.205067     -0.152941      2.505684
  C      -9.330923     -5.895773      5.727828
  C      -8.119883     -6.348165      4.914858
  C      -7.122347     -5.222081      4.666833
  C      -7.577176     -3.900091      4.182882
  N      -7.389187     -3.011476      5.318658
  C      -7.540056     -1.656571      5.233244
  C      -8.442530     -1.068668      4.308660
  C      -8.740448      0.278790      4.345580
  C      -8.151933      1.113180      5.269162
  C      -7.229730      0.574921      6.168185
  S      -6.409203      1.572085      7.352877
  C      -6.930545     -0.771756      6.145912
  C      -1.265895     -5.285727      8.438747
  C      -1.414126     -4.267991      7.308734
  C      -2.761622     -4.178669      6.531985
  C      -3.985641     -4.312531      7.500861
  N      -5.236744     -4.478042      6.746887
  C      -6.033101     -5.526960      7.296350
  C      -5.687998     -6.847970      7.090302
  C      -6.351673     -7.853334      7.786658
  C      -7.355582     -7.545248      8.685321
  C      -7.730458     -6.210857      8.881859
  S      -8.987324     -5.730356      9.985763
  C      -7.057578     -5.209131      8.169225
  H      -3.544463     -0.782226     -1.254122
  H      -3.587144     -0.231813      0.426380
  H      -5.012359     -0.986254     -0.288848
  H      -2.328226     -2.363671      0.169798
  H      -3.762223     -3.129817     -0.525257
  H      -3.791864     -1.824774      2.202302
  H      -5.614333     -3.846737      0.808077
  H      -5.030039     -4.202611      2.496516
  H      -5.795659     -2.354414      3.265975
  H      -7.678005     -2.063582      0.148133
  H      -8.325879      0.178446     -0.700154
  H      -7.630003      2.205899      0.511453
  H      -6.570180      3.443861      2.162481
  H      -5.583634     -0.228419      3.412244
  H      -9.948892     -6.746661      5.991480
  H      -9.935609     -5.194956      5.156258
  H      -9.006687     -5.388748      6.633033
  H      -8.490155     -6.763021      3.967415
  H      -7.624389     -7.166794      5.448747
  H      -6.638038     -4.875288      5.581885
  H      -8.570372     -3.795694      3.696705
  H      -6.731610     -3.710662      3.534542
  H      -6.520562     -3.388206      5.526837
  H      -8.913491     -1.718516      3.574579
  H      -9.453260      0.675152      3.640489
  H      -8.405180      2.160193      5.298808
  H      -7.084001      2.705098      7.137622
  H      -6.230579     -1.175615      6.888945
  H      -1.466482     -6.302051      8.115888
  H      -1.921940     -5.041002      9.269201
  H      -0.240955     -5.238953      8.795404
  H      -1.250223     -3.275211      7.733014
  H      -0.635139     -4.424817      6.559689
  H      -2.791952     -3.132662      6.142757
  H      -3.824890     -5.169633      8.162265
  H      -4.050906     -3.412214      8.135619
  H      -4.759689     -4.830131      5.878646
  H      -4.874306     -7.069166      6.405154
  H      -6.061698     -8.881762      7.640238
  H      -7.837725     -8.332983      9.243157
  H      -9.237053     -6.937216     10.508243
  H      -7.294353     -4.156390      8.311527
  N      -5.034967     -3.048233      5.104026
  H      -5.866616     -2.528112      4.616106
  H      -4.379857     -2.325535      5.379900
  H      -5.406718     -3.443063      5.966349
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.631654642941
  N      -2.926067     -3.803815      2.215755
  C      -2.546978     -4.926904      1.360015
  C      -2.282061     -6.180326      2.190078
  N      -3.406922     -6.457306      3.094244
  C      -4.560703     -7.051253      2.426206
  C      -5.874877     -6.762067      3.186887
  N      -5.917306     -5.467844      3.861960
  Mo     -4.084069     -4.556546      3.823376
  N      -2.881984     -5.027746      5.326899
  C      -2.251589     -6.342943      5.297616
  C      -2.956831     -7.245637      4.259624
  H      -2.316040     -6.838880      6.276466
  H      -1.182779     -6.252524      5.051004
  H      -3.856286     -7.676287      4.713294
  H      -2.292303     -8.067226      3.963230
  H      -6.696434     -6.841336      2.447146
  H      -6.047854     -7.574363      3.917115
  H      -4.637780     -6.597697      1.432115
  H      -4.453035     -8.136168      2.293974
  H      -1.639261     -4.700520      0.782958
  H      -3.349835     -5.134255      0.625630
  H      -1.414335     -5.968437      2.820335
  H      -2.061472     -7.032091      1.534625
  C      -3.783388     -1.122008     -0.402408
  C      -3.321780     -2.492404      0.083146
  C      -3.768292     -2.830677      1.527347
  C      -5.192176     -3.403946      1.699999
  N      -6.197786     -2.545798      2.274064
  C      -6.558313     -1.279461      1.730854
  C      -7.303264     -1.141893      0.556324
  C      -7.689896      0.112489      0.108361
  C      -7.353177      1.249269      0.824897
  C      -6.620744      1.123200      2.008628
  S      -6.166297      2.510770      2.979894
  C      -6.220258     -0.139898      2.454420
  C      -9.406333     -6.066472      5.575966
  C      -8.134310     -6.420118      4.798731
  C      -7.183155     -5.239039      4.637437
  C      -7.670298     -3.905730      4.176919
  N      -7.599592     -3.074557      5.378979
  C      -7.731610     -1.714101      5.401947
  C      -8.488805     -0.998178      4.442372
  C      -8.759162      0.349251      4.593218
  C      -8.276799      1.059337      5.674483
  C      -7.490040      0.391262      6.617114
  S      -6.803566      1.220734      8.002901
  C      -7.223148     -0.956918      6.478939
  C      -1.183060     -5.234298      8.402463
  C      -1.312244     -4.247502      7.241941
  C      -2.663257     -4.145679      6.477040
  C      -3.878018     -4.213644      7.468835
  N      -5.137873     -4.372078      6.728957
  C      -5.976984     -5.374607      7.295694
  C      -5.678864     -6.714467      7.125592
  C      -6.398293     -7.674730      7.833106
  C      -7.411569     -7.299456      8.699978
  C      -7.733132     -5.943363      8.851216
  S      -9.000335     -5.369468      9.894657
  C      -7.001875     -4.989803      8.136058
  H      -3.399141     -0.938238     -1.403267
  H      -3.420159     -0.337986      0.263960
  H      -4.872441     -1.066829     -0.428487
  H      -2.228695     -2.519141      0.066008
  H      -3.690187     -3.259641     -0.605342
  H      -3.671432     -1.877477      2.085759
  H      -5.566477     -3.875333      0.755230
  H      -4.980518     -4.208567      2.443356
  H      -5.745207     -2.305780      3.170974
  H      -7.563566     -2.045160      0.013716
  H      -8.257526      0.198350     -0.807920
  H      -7.657816      2.224003      0.469520
  H      -6.691055      3.454558      2.186676
  H      -5.641931     -0.232079      3.380641
  H      -9.987996     -6.962843      5.774296
  H     -10.025311     -5.373125      5.006124
  H      -9.155844     -5.583355      6.525702
  H      -8.435404     -6.813499      3.817392
  H      -7.623174     -7.234274      5.325920
  H      -6.762788     -4.902702      5.586348
  H      -8.627831     -3.785688      3.633539
  H      -6.796949     -3.682424      3.589536
  H      -6.758218     -3.445191      5.662190
  H      -8.874440     -1.545076      3.584497
  H      -9.365725      0.846853      3.849714
  H      -8.507971      2.108101      5.789237
  H      -7.419665      2.396853      7.831854
  H      -6.631715     -1.470119      7.254628
  H      -1.416026     -6.256540      8.113068
  H      -1.825476     -4.945780      9.232669
  H      -0.152086     -5.207300      8.751298
  H      -1.116057     -3.245229      7.633185
  H      -0.543615     -4.449548      6.490541
  H      -2.668538     -3.115239      6.054756
  H      -3.734751     -5.052439      8.158140
  H      -3.915341     -3.288610      8.072741
  H      -4.680669     -4.770135      5.867423
  H      -4.861812     -6.984766      6.461204
  H      -6.149247     -8.720595      7.718407
  H      -7.944082     -8.052119      9.265210
  H      -9.323525     -6.549040     10.444118
  H      -7.200164     -3.924124      8.243177
  N      -4.897556     -2.965756      5.010949
  H      -5.713696     -2.425234      4.515755
  H      -4.210657     -2.256767      5.252897
  H      -5.277824     -3.338932      5.907034
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.681854204435
  N      -2.937729     -3.797734      2.211542
  C      -2.555214     -4.922173      1.347531
  C      -2.289552     -6.174376      2.174610
  N      -3.420260     -6.456364      3.084004
  C      -4.579704     -7.055639      2.413932
  C      -5.887754     -6.778163      3.181640
  N      -5.932347     -5.483278      3.864850
  Mo     -4.094647     -4.551094      3.816629
  N      -2.890123     -5.029287      5.326715
  C      -2.260696     -6.348386      5.293257
  C      -2.967603     -7.247478      4.254887
  H      -2.324961     -6.848981      6.271399
  H      -1.189917     -6.257184      5.046930
  H      -3.867873     -7.679344      4.709175
  H      -2.303289     -8.070225      3.953979
  H      -6.711744     -6.861131      2.446685
  H      -6.049919     -7.595202      3.909202
  H      -4.657740     -6.600883      1.418995
  H      -4.466033     -8.141836      2.279809
  H      -1.643311     -4.696135      0.772262
  H      -3.354028     -5.128209      0.608557
  H      -1.420375     -5.963669      2.808346
  H      -2.066389     -7.028177      1.518603
  C      -3.749122     -1.108131     -0.416392
  C      -3.301494     -2.483723      0.074581
  C      -3.767964     -2.815248      1.511218
  C      -5.203264     -3.372360      1.662264
  N      -6.211385     -2.492417      2.206912
  C      -6.543313     -1.233063      1.639677
  C      -7.243381     -1.117108      0.433826
  C      -7.608495      0.135297     -0.045419
  C      -7.295701      1.286052      0.670570
  C      -6.609930      1.176592      1.887295
  S      -6.191293      2.578424      2.861160
  C      -6.230892     -0.083834      2.364545
  C      -9.414242     -6.117220      5.606488
  C      -8.156424     -6.459874      4.797908
  C      -7.212804     -5.276005      4.656670
  C      -7.716026     -3.906161      4.243483
  N      -7.650760     -3.085248      5.473598
  C      -7.765632     -1.723754      5.485830
  C      -8.483822     -1.000877      4.500762
  C      -8.730455      0.355897      4.644953
  C      -8.259055      1.062530      5.741580
  C      -7.507650      0.378553      6.708136
  S      -6.833425      1.195884      8.113381
  C      -7.267417     -0.978790      6.578360
  C      -1.180835     -5.227271      8.393238
  C      -1.316941     -4.236990      7.234669
  C      -2.671636     -4.140129      6.483808
  C      -3.873830     -4.214036      7.498339
  N      -5.140557     -4.388733      6.771298
  C      -5.970238     -5.400810      7.345988
  C      -5.655109     -6.740410      7.166096
  C      -6.366384     -7.711155      7.871282
  C      -7.386944     -7.346084      8.741372
  C      -7.722218     -5.990938      8.899427
  S      -9.004584     -5.433174      9.941215
  C      -6.999054     -5.022992      8.191253
  H      -3.351239     -0.923847     -1.416919
  H      -3.387619     -0.322716      0.255455
  H      -4.840574     -1.041495     -0.456743
  H      -2.205422     -2.520049      0.070434
  H      -3.667205     -3.251571     -0.619605
  H      -3.674312     -1.864986      2.072308
  H      -5.572867     -3.839298      0.722737
  H      -5.007251     -4.191658      2.403113
  H      -5.788788     -2.242359      3.113065
  H      -7.486599     -2.028604     -0.109164
  H      -8.142284      0.211243     -0.987933
  H      -7.585367      2.259996      0.288494
  H      -6.684000      3.512129      2.028932
  H      -5.695958     -0.171874      3.315811
  H      -9.999293     -7.019534      5.793441
  H     -10.042922     -5.404901      5.063656
  H      -9.148138     -5.657948      6.568761
  H      -8.469398     -6.827352      3.809538
  H      -7.637410     -7.288704      5.296737
  H      -6.780900     -4.965911      5.610860
  H      -8.673015     -3.771045      3.714416
  H      -6.864458     -3.663524      3.639005
  H      -6.801540     -3.438889      5.808129
  H      -8.857897     -1.541027      3.631945
  H      -9.308705      0.867254      3.881513
  H      -8.470766      2.120897      5.847894
  H      -7.422533      2.387550      7.919643
  H      -6.701561     -1.506806      7.368189
  H      -1.415120     -6.253820      8.102713
  H      -1.821183     -4.943003      9.231986
  H      -0.144860     -5.202593      8.741169
  H      -1.119504     -3.231556      7.625510
  H      -0.549589     -4.435995      6.476721
  H      -2.681632     -3.115795      6.061433
  H      -3.717540     -5.052117      8.187688
  H      -3.918750     -3.286644      8.100529
  H      -4.686714     -4.784559      5.898777
  H      -4.836596     -7.000072      6.497442
  H      -6.108689     -8.759203      7.751633
  H      -7.917247     -8.108613      9.303702
  H      -9.317488     -6.624483     10.481446
  H      -7.210181     -3.958899      8.302314
  N      -4.903090     -2.912425      4.989783
  H      -5.716535     -2.359827      4.509350
  H      -4.210011     -2.200756      5.223891
  H      -5.288572     -3.312467      5.922285
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.717846177389
  N      -2.948069     -3.803431      2.207499
  C      -2.564158     -4.929387      1.335963
  C      -2.298292     -6.179173      2.161126
  N      -3.434120     -6.461314      3.076162
  C      -4.599456     -7.063395      2.404293
  C      -5.899855     -6.791713      3.176561
  N      -5.939117     -5.494674      3.863787
  Mo     -4.100907     -4.549672      3.810387
  N      -2.891613     -5.032964      5.324130
  C      -2.266986     -6.356556      5.288511
  C      -2.979585     -7.252455      4.253725
  H      -2.329501     -6.858837      6.267143
  H      -1.195169     -6.267516      5.039945
  H      -3.880826     -7.682640      4.709917
  H      -2.318375     -8.077840      3.948301
  H      -6.726029     -6.875763      2.445792
  H      -6.056718     -7.611135      3.902705
  H      -4.674595     -6.608291      1.408200
  H      -4.480972     -8.150487      2.269382
  H      -1.649073     -4.705316      0.761767
  H      -3.359441     -5.133568      0.593301
  H      -1.427840     -5.971975      2.797846
  H      -2.075106     -7.036786      1.507419
  C      -3.701651     -1.100585     -0.431664
  C      -3.276114     -2.482072      0.066770
  C      -3.765336     -2.807979      1.494957
  C      -5.215374     -3.346727      1.625415
  N      -6.226035     -2.454047      2.155179
  C      -6.534324     -1.201335      1.568599
  C      -7.194044     -1.106078      0.336830
  C      -7.541955      0.143859     -0.166948
  C      -7.254391      1.306069      0.548339
  C      -6.611131      1.213197      1.791904
  S      -6.229478      2.628233      2.768926
  C      -6.247333     -0.042890      2.295424
  C      -9.416917     -6.141877      5.605497
  C      -8.169498     -6.480050      4.776686
  C      -7.227888     -5.298639      4.661146
  C      -7.746408     -3.901136      4.287035
  N      -7.709371     -3.121385      5.550399
  C      -7.811375     -1.756067      5.566467
  C      -8.478718     -1.016364      4.557133
  C      -8.700772      0.347492      4.709644
  C      -8.252527      1.036201      5.832872
  C      -7.549009      0.326476      6.821720
  S      -6.901532      1.116027      8.261326
  C      -7.335096     -1.037955      6.687286
  C      -1.157873     -5.213302      8.370629
  C      -1.305869     -4.225155      7.210556
  C      -2.669143     -4.131676      6.481180
  C      -3.856411     -4.198236      7.517425
  N      -5.130027     -4.390642      6.802473
  C      -5.958026     -5.402948      7.391910
  C      -5.635733     -6.745795      7.215596
  C      -6.351217     -7.715262      7.920285
  C      -7.382121     -7.346909      8.781591
  C      -7.721325     -5.990830      8.933640
  S      -9.026556     -5.433246      9.956354
  C      -6.993069     -5.018768      8.232377
  H      -3.286487     -0.918296     -1.429285
  H      -3.340735     -0.315439      0.245274
  H      -4.792927     -1.016287     -0.490601
  H      -2.178320     -2.531291      0.077764
  H      -3.639183     -3.248629     -0.633702
  H      -3.673478     -1.862374      2.061606
  H      -5.583627     -3.808502      0.690020
  H      -5.038537     -4.178399      2.357056
  H      -5.832237     -2.200898      3.070180
  H      -7.420609     -2.023202     -0.207556
  H      -8.044919      0.211538     -1.130379
  H      -7.533064      2.277613      0.144419
  H      -6.696009      3.550767      1.903163
  H      -5.749820     -0.126264      3.268639
  H     -10.010573     -7.045622      5.778183
  H     -10.047036     -5.410505      5.084652
  H      -9.142097     -5.707466      6.579607
  H      -8.487923     -6.822569      3.780452
  H      -7.649833     -7.323514      5.252373
  H      -6.795132     -5.016084      5.624456
  H      -8.700066     -3.758794      3.762626
  H      -6.909096     -3.618845      3.669462
  H      -6.864488     -3.458588      5.946478
  H      -8.831008     -1.538086      3.667520
  H      -9.239438      0.882236      3.928840
  H      -8.443747      2.101398      5.940804
  H      -7.459296      2.324918      8.051665
  H      -6.802965     -1.589938      7.486591
  H      -1.398657     -6.243646      8.086109
  H      -1.788143     -4.928454      9.220530
  H      -0.115847     -5.193780      8.710744
  H      -1.100579     -3.216041      7.594090
  H      -0.545449     -4.427755      6.443287
  H      -2.683112     -3.115827      6.051776
  H      -3.692051     -5.029894      8.213707
  H      -3.906109     -3.263074      8.108252
  H      -4.683858     -4.795220      5.929283
  H      -4.814312     -7.007324      6.550272
  H      -6.093382     -8.767069      7.805580
  H      -7.920731     -8.110168      9.340625
  H      -9.342413     -6.630621     10.491107
  H      -7.211777     -3.955062      8.337606
  N      -4.898272     -2.858603      4.967985
  H      -5.702370     -2.294818      4.511891
  H      -4.198163     -2.147021      5.191723
  H      -5.277481     -3.279323      5.921303
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.744425227485
  N      -2.967634     -3.801285      2.214230
  C      -2.578938     -4.922420      1.333042
  C      -2.310915     -6.172329      2.152058
  N      -3.450572     -6.459235      3.068224
  C      -4.616707     -7.063077      2.391568
  C      -5.909954     -6.802908      3.169483
  N      -5.944737     -5.507652      3.864458
  Mo     -4.114361     -4.546324      3.809946
  N      -2.901850     -5.036272      5.324505
  C      -2.279889     -6.361567      5.283037
  C      -2.994995     -7.252370      4.248659
  H      -2.339949     -6.868132      6.260310
  H      -1.207701     -6.271978      5.033214
  H      -3.896646     -7.684098      4.703551
  H      -2.335407     -8.077510      3.936728
  H      -6.739596     -6.886671      2.443808
  H      -6.059126     -7.627312      3.891410
  H      -4.688784     -6.604005      1.396522
  H      -4.489397     -8.149288      2.251729
  H      -1.661419     -4.695105      0.762522
  H      -3.369307     -5.123495      0.584905
  H      -1.441424     -5.969928      2.793311
  H      -2.085547     -7.030811      1.499093
  C      -3.654597     -1.078873     -0.426840
  C      -3.253022     -2.466488      0.075084
  C      -3.769948     -2.791857      1.491324
  C      -5.233604     -3.312646      1.594430
  N      -6.246506     -2.409976      2.107787
  C      -6.530145     -1.164247      1.496576
  C      -7.144374     -1.092074      0.238957
  C      -7.473655      0.151977     -0.293854
  C      -7.215514      1.326174      0.415321
  C      -6.620284      1.253982      1.684565
  S      -6.280758      2.684798      2.659464
  C      -6.272818      0.005698      2.218971
  C      -9.412775     -6.176843      5.614581
  C      -8.178864     -6.502860      4.760333
  C      -7.233156     -5.325067      4.671447
  C      -7.766595     -3.907379      4.348027
  N      -7.753640     -3.164910      5.632528
  C      -7.841827     -1.792202      5.644347
  C      -8.466586     -1.047133      4.612488
  C      -8.663068      0.323607      4.759061
  C      -8.229541      1.007182      5.892648
  C      -7.566382      0.286248      6.902522
  S      -6.934014      1.067103      8.357870
  C      -7.379528     -1.084826      6.778004
  C      -1.134047     -5.213583      8.340424
  C      -1.299754     -4.222774      7.184964
  C      -2.674894     -4.129543      6.481895
  C      -3.844878     -4.192590      7.537379
  N      -5.125784     -4.401061      6.833768
  C      -5.949820     -5.412500      7.438299
  C      -5.624632     -6.757649      7.266220
  C      -6.344700     -7.724256      7.970508
  C      -7.382112     -7.352028      8.824242
  C      -7.720952     -5.995797      8.971276
  S      -9.043531     -5.435603      9.978202
  C      -6.987371     -5.022474      8.275419
  H      -3.218804     -0.895597     -1.417392
  H      -3.297559     -0.297420      0.258679
  H      -4.743864     -0.977643     -0.508078
  H      -2.155024     -2.527697      0.104925
  H      -3.609618     -3.228835     -0.634953
  H      -3.682758     -1.852643      2.067585
  H      -5.598683     -3.767368      0.657826
  H      -5.077747     -4.160191      2.314280
  H      -5.884726     -2.155496      3.033031
  H      -7.351819     -2.015459     -0.303680
  H      -7.941354      0.207614     -1.277288
  H      -7.481763      2.292113     -0.013260
  H      -6.717415      3.592454      1.758992
  H      -5.816967     -0.067251      3.212871
  H     -10.013997     -7.081334      5.768172
  H     -10.044629     -5.424509      5.124059
  H      -9.126412     -5.775811      6.600068
  H      -8.508318     -6.813375      3.756935
  H      -7.659136     -7.363566      5.205426
  H      -6.795564     -5.079172      5.642820
  H      -8.722418     -3.763814      3.831246
  H      -6.950196     -3.584374      3.716591
  H      -6.922185     -3.487686      6.083131
  H      -8.804841     -1.560023      3.712503
  H      -9.167847      0.870601      3.962105
  H      -8.399018      2.078395      5.991233
  H      -7.460659      2.288622      8.124091
  H      -6.873610     -1.646145      7.585838
  H      -1.381587     -6.244850      8.058276
  H      -1.749782     -4.933009      9.204160
  H      -0.086089     -5.200149      8.667558
  H      -1.085414     -3.212845      7.564903
  H      -0.550178     -4.424824      6.405361
  H      -2.694962     -3.118238      6.048988
  H      -3.672632     -5.018943      8.238646
  H      -3.897392     -3.252046      8.118027
  H      -4.687668     -4.812960      5.963670
  H      -4.802327     -7.023038      6.603157
  H      -6.089438     -8.778637      7.859967
  H      -7.928505     -8.114126      9.379889
  H      -9.363752     -6.636891     10.507777
  H      -7.211515     -3.959750      8.376585
  N      -4.905227     -2.813526      4.959108
  H      -5.700644     -2.239780      4.530310
  H      -4.200040     -2.103490      5.175968
  H      -5.272191     -3.253157      5.920341
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.764965035141
  N      -2.992772     -3.799988      2.227191
  C      -2.596352     -4.913021      1.336695
  C      -2.324239     -6.163678      2.148919
  N      -3.467117     -6.456797      3.063344
  C      -4.630426     -7.062525      2.380136
  C      -5.918596     -6.815047      3.161647
  N      -5.949522     -5.522008      3.862601
  Mo     -4.131722     -4.544883      3.813355
  N      -2.916873     -5.039850      5.326700
  C      -2.295622     -6.365058      5.279423
  C      -3.011474     -7.251559      4.245313
  H      -2.352547     -6.875721      6.255107
  H      -1.223402     -6.273806      5.028470
  H      -3.913152     -7.686234      4.697822
  H      -2.352464     -8.075302      3.927124
  H      -6.750906     -6.898296      2.439855
  H      -6.061609     -7.643954      3.879488
  H      -4.698777     -6.598628      1.386755
  H      -4.491860     -8.147047      2.234491
  H      -1.677071     -4.679098      0.770985
  H      -3.381017     -5.111881      0.582396
  H      -1.456802     -5.965578      2.795072
  H      -2.095143     -7.022211      1.496739
  C      -3.606172     -1.052069     -0.407515
  C      -3.230930     -2.446622      0.094523
  C      -3.778906     -2.776109      1.496385
  C      -5.254984     -3.279738      1.569143
  N      -6.268903     -2.371335      2.073000
  C      -6.532501     -1.130766      1.442595
  C      -7.109862     -1.075364      0.166149
  C      -7.423798      0.163830     -0.388230
  C      -7.189153      1.346620      0.315184
  C      -6.632289      1.289705      1.602311
  S      -6.325370      2.731722      2.575475
  C      -6.298292      0.047928      2.159813
  C      -9.411192     -6.192951      5.622936
  C      -8.191438     -6.515322      4.747268
  C      -7.233545     -5.345861      4.675229
  C      -7.778580     -3.917626      4.387709
  N      -7.791434     -3.203421      5.680722
  C      -7.866927     -1.823724      5.687673
  C      -8.457255     -1.077278      4.638499
  C      -8.628069      0.299531      4.775414
  C      -8.201608      0.981914      5.912243
  C      -7.571690      0.254919      6.939091
  S      -6.944733      1.032726      8.401186
  C      -7.412191     -1.121840      6.827207
  C      -1.105760     -5.216077      8.305057
  C      -1.294689     -4.221913      7.156472
  C      -2.684010     -4.129984      6.483398
  C      -3.834183     -4.191213      7.558096
  N      -5.123177     -4.417369      6.868140
  C      -5.937824     -5.428770      7.491395
  C      -5.607913     -6.775425      7.326266
  C      -6.330290     -7.740470      8.029998
  C      -7.375404     -7.367220      8.874414
  C      -7.716424     -6.011872      9.015134
  S      -9.058748     -5.451312     10.001369
  C      -6.978539     -5.037015      8.325283
  H      -3.146744     -0.865946     -1.387880
  H      -3.255026     -0.277160      0.289630
  H      -4.691794     -0.933888     -0.513807
  H      -2.133817     -2.519517      0.145721
  H      -3.578323     -3.202388     -0.627840
  H      -3.698063     -1.844825      2.085398
  H      -5.615985     -3.725104      0.627969
  H      -5.121674     -4.144190      2.274495
  H      -5.936757     -2.120187      3.008714
  H      -7.303140     -2.002543     -0.375589
  H      -7.863343      0.210485     -1.385878
  H      -7.445158      2.307806     -0.131633
  H      -6.737538      3.628429      1.650615
  H      -5.874311     -0.016103      3.167879
  H     -10.022853     -7.094004      5.762529
  H     -10.040864     -5.421981      5.158017
  H      -9.112551     -5.820818      6.616344
  H      -8.532985     -6.799649      3.739924
  H      -7.676752     -7.391121      5.168670
  H      -6.792957     -5.132890      5.653814
  H      -8.737567     -3.785032      3.874214
  H      -6.984031     -3.555015      3.743020
  H      -6.976543     -3.516576      6.178888
  H      -8.787848     -1.584345      3.732672
  H      -9.104623      0.854179      3.965319
  H      -8.348774      2.058162      5.999398
  H      -7.440480      2.264443      8.145123
  H      -6.925479     -1.687694      7.641270
  H      -1.359252     -6.247509      8.025199
  H      -1.704017     -4.941527      9.183878
  H      -0.051578     -5.207020      8.614764
  H      -1.071409     -3.211975      7.533257
  H      -0.558999     -4.421138      6.362295
  H      -2.712437     -3.121395      6.047749
  H      -3.651523     -5.011603      8.264237
  H      -3.888357     -3.245093      8.127777
  H      -4.693581     -4.836684      6.002092
  H      -4.784349     -7.044191      6.665808
  H      -6.075108     -8.796089      7.923960
  H      -7.928323     -8.128886      9.425462
  H      -9.382750     -6.655283     10.526042
  H      -7.211676     -3.976410      8.422376
  N      -4.919653     -2.777964      4.956289
  H      -5.709181     -2.196555      4.552797
  H      -4.209829     -2.070060      5.167707
  H      -5.270558     -3.231314      5.917652
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.781687612300
  N      -3.021411     -3.798041      2.242378
  C      -2.614739     -4.900386      1.342931
  C      -2.337089     -6.152643      2.147686
  N      -3.482651     -6.453783      3.058307
  C      -4.640900     -7.062029      2.367794
  C      -5.924657     -6.828954      3.154348
  N      -5.951132     -5.538786      3.860419
  Mo     -4.150864     -4.544633      3.817573
  N      -2.934641     -5.044009      5.327885
  C      -2.312508     -6.368010      5.274745
  C      -3.027671     -7.250684      4.240308
  H      -2.365980     -6.882859      6.248575
  H      -1.240442     -6.274258      5.023015
  H      -3.929092     -7.689403      4.689565
  H      -2.368433     -8.072223      3.916130
  H      -6.761184     -6.911666      2.437899
  H      -6.060308     -7.662219      3.868586
  H      -4.707239     -6.592498      1.376793
  H      -4.489310     -8.144118      2.215303
  H      -1.694431     -4.656855      0.782808
  H      -3.393345     -5.097715      0.582209
  H      -1.472284     -5.958202      2.798637
  H      -2.103140     -7.010185      1.495736
  C      -3.563072     -1.019176     -0.375749
  C      -3.211830     -2.421368      0.120665
  C      -3.790897     -2.759528      1.506381
  C      -5.276945     -3.246579      1.545739
  N      -6.290825     -2.334594      2.042376
  C      -6.536190     -1.098261      1.396005
  C      -7.077880     -1.055010      0.103190
  C      -7.377334      0.180023     -0.468839
  C      -7.165430      1.369326      0.230588
  C      -6.645275      1.323760      1.532905
  S      -6.369453      2.773608      2.506428
  C      -6.324180      0.087366      2.109128
  C      -9.399785     -6.209175      5.640371
  C      -8.195979     -6.527167      4.742558
  C      -7.224747     -5.365802      4.681824
  C      -7.782475     -3.934991      4.425489
  N      -7.819175     -3.239347      5.720118
  C      -7.885597     -1.854032      5.719385
  C      -8.448673     -1.113232      4.653550
  C      -8.597371      0.268853      4.773627
  C      -8.174431      0.957167      5.907433
  C      -7.570937      0.232254      6.951233
  S      -6.945055      1.016599      8.411778
  C      -7.435306     -1.149262      6.858072
  C      -1.076458     -5.223324      8.265498
  C      -1.290677     -4.224411      7.126113
  C      -2.694463     -4.133953      6.483708
  C      -3.825324     -4.195717      7.575453
  N      -5.123320     -4.437671      6.899863
  C      -5.929402     -5.446401      7.541380
  C      -5.601350     -6.795542      7.383053
  C      -6.328880     -7.756966      8.085964
  C      -7.378534     -7.379969      8.923038
  C      -7.715796     -6.024182      9.059155
  S      -9.071180     -5.458569     10.028824
  C      -6.970838     -5.051198      8.373737
  H      -3.080400     -0.826572     -1.344071
  H      -3.219629     -0.253431      0.335745
  H      -4.644531     -0.886436     -0.506214
  H      -2.116356     -2.504335      0.192955
  H      -3.548172     -3.168421     -0.616123
  H      -3.717986     -1.837286      2.110163
  H      -5.632361     -3.679848      0.597254
  H      -5.167810     -4.128897      2.234550
  H      -5.987951     -2.089284      2.988180
  H      -7.257508     -1.984441     -0.439196
  H      -7.789742      0.219540     -1.478628
  H      -7.411547      2.326407     -0.230870
  H      -6.757644      3.662597      1.563016
  H      -5.929912      0.031520      3.129160
  H     -10.020376     -7.106399      5.768635
  H     -10.028093     -5.421842      5.201636
  H      -9.086369     -5.864434      6.638801
  H      -8.551791     -6.787539      3.733426
  H      -7.685625     -7.416330      5.141143
  H      -6.780409     -5.184854      5.666794
  H      -8.746521     -3.823405      3.914623
  H      -7.013806     -3.532903      3.767728
  H      -7.022082     -3.544491      6.258518
  H      -8.774351     -1.620743      3.746437
  H      -9.050951      0.824000      3.950354
  H      -8.301678      2.037414      5.978481
  H      -7.413012      2.254590      8.131177
  H      -6.961991     -1.712389      7.679272
  H      -1.334961     -6.254199      7.986770
  H      -1.656416     -4.956340      9.159211
  H      -0.016392     -5.217324      8.555808
  H      -1.059115     -3.215375      7.501314
  H      -0.570189     -4.418469      6.316644
  H      -2.731929     -3.126342      6.047404
  H      -3.631442     -5.010298      8.285741
  H      -3.879097     -3.244611      8.134660
  H      -4.701929     -4.865138      6.038711
  H      -4.778369     -7.071266      6.724427
  H      -6.077592     -8.814081      7.983038
  H      -7.939250     -8.139376      9.469700
  H      -9.403026     -6.662890     10.549295
  H      -7.208277     -3.991556      8.468784
  N      -4.938710     -2.751387      4.957376
  H      -5.725502     -2.162934      4.578003
  H      -4.223878     -2.046982      5.164885
  H      -5.271616     -3.212697      5.910605
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.795580212756
  N      -3.052184     -3.797301      2.258868
  C      -2.633783     -4.888014      1.351539
  C      -2.349649     -6.142065      2.149298
  N      -3.497521     -6.451544      3.055143
  C      -4.649638     -7.062459      2.356793
  C      -5.930321     -6.843643      3.147764
  N      -5.952219     -5.556104      3.857476
  Mo     -4.170807     -4.545910      3.823407
  N      -2.953887     -5.048933      5.329701
  C      -2.330053     -6.371353      5.271455
  C      -3.044094     -7.250894      4.236541
  H      -2.380203     -6.889730      6.243630
  H      -1.258183     -6.275217      5.019109
  H      -3.945280     -7.693612      4.682245
  H      -2.384421     -8.070293      3.907281
  H      -6.770980     -6.925477      2.436497
  H      -6.059468     -7.680580      3.858835
  H      -4.714917     -6.586846      1.368605
  H      -4.484813     -8.141718      2.197109
  H      -1.713191     -4.633175      0.797051
  H      -3.406545     -5.084835      0.584809
  H      -1.487377     -5.950425      2.804342
  H      -2.110630     -6.998173      1.497250
  C      -3.523330     -0.984697     -0.336085
  C      -3.194823     -2.394868      0.151576
  C      -3.804811     -2.744365      1.520195
  C      -5.298784     -3.215247      1.525074
  N      -6.311873     -2.300706      2.017443
  C      -6.542583     -1.067961      1.359015
  C      -7.053983     -1.033221      0.053414
  C      -7.341579      0.198352     -0.532239
  C      -7.148997      1.392705      0.164124
  C      -6.659179      1.355295      1.477956
  S      -6.408975      2.810380      2.452227
  C      -6.348689      0.123073      2.068323
  C      -9.389432     -6.219426      5.656991
  C      -8.199694     -6.534971      4.740930
  C      -7.214095     -5.381862      4.686270
  C      -7.781459     -3.954146      4.449737
  N      -7.841313     -3.267848      5.742155
  C      -7.900151     -1.878908      5.733994
  C      -8.441885     -1.145617      4.653918
  C      -8.569812      0.240871      4.755264
  C      -8.146364      0.937015      5.883455
  C      -7.564413      0.216736      6.942445
  S      -6.935492      1.010077      8.397298
  C      -7.451096     -1.168633      6.868893
  C      -1.046435     -5.230092      8.226373
  C      -1.287120     -4.226766      7.096734
  C      -2.704609     -4.139719      6.484214
  C      -3.815901     -4.204141      7.592344
  N      -5.122806     -4.461368      6.932980
  C      -5.918380     -5.466772      7.592468
  C      -5.593276     -6.818196      7.440521
  C      -6.326193     -7.776583      8.141563
  C      -7.380328     -7.396461      8.971512
  C      -7.713251     -6.039852      9.104098
  S      -9.080670     -5.469472     10.056524
  C      -6.960419     -5.069247      8.423674
  H      -3.017636     -0.784201     -1.291141
  H      -3.188706     -0.229619      0.391033
  H      -4.600040     -0.839061     -0.489933
  H      -2.101527     -2.487118      0.244562
  H      -3.519096     -3.131964     -0.600540
  H      -3.740482     -1.831741      2.139417
  H      -5.647612     -3.633867      0.567591
  H      -5.215259     -4.115039      2.195702
  H      -6.036791     -2.062769      2.972808
  H      -7.222300     -1.963999     -0.490038
  H      -7.731315      0.232110     -1.551297
  H      -7.387004      2.346456     -0.308417
  H      -6.777267      3.694383      1.496041
  H      -5.977630      0.074444      3.096999
  H     -10.017944     -7.112592      5.776629
  H     -10.016014     -5.418988      5.240358
  H      -9.062881     -5.897488      6.658651
  H      -8.568117     -6.776524      3.731397
  H      -7.694186     -7.434637      5.121852
  H      -6.769582     -5.228484      5.676970
  H      -8.749497     -3.869877      3.938431
  H      -7.038247     -3.517179      3.780268
  H      -7.063218     -3.568575      6.314416
  H      -8.766147     -1.656118      3.748152
  H      -9.004660      0.793572      3.920200
  H      -8.254665      2.020389      5.937898
  H      -7.376994      2.252504      8.093576
  H      -6.987201     -1.726761      7.696783
  H      -1.308074     -6.260587      7.948827
  H      -1.608737     -4.970991      9.133788
  H       0.019019     -5.224583      8.496709
  H      -1.049121     -3.218663      7.470896
  H      -0.582096     -4.413961      6.272176
  H      -2.751911     -3.132195      6.048479
  H      -3.608559     -5.012807      8.305997
  H      -3.868283     -3.248344      8.141856
  H      -4.710012     -4.897383      6.075821
  H      -4.770926     -7.100708      6.783444
  H      -6.078701     -8.834831      8.040527
  H      -7.948949     -8.153891      9.512757
  H      -9.421654     -6.673388     10.572349
  H      -7.201206     -4.010173      8.517393
  N      -4.960100     -2.732555      4.961866
  H      -5.747340     -2.138087      4.604841
  H      -4.239600     -2.032744      5.165957
  H      -5.274172     -3.196534      5.902815
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.807161019179
  N      -3.083191     -3.798907      2.273634
  C      -2.651892     -4.878561      1.360512
  C      -2.360633     -6.133689      2.153163
  N      -3.510515     -6.450909      3.054083
  C      -4.655962     -7.065416      2.348174
  C      -5.934395     -6.860492      3.143415
  N      -5.952100     -5.574785      3.854807
  Mo     -4.189940     -4.548587      3.829355
  N      -2.972872     -5.053894      5.331504
  C      -2.346869     -6.374675      5.270034
  C      -3.059601     -7.252251      4.235074
  H      -2.394231     -6.895165      6.241241
  H      -1.275137     -6.276731      5.017375
  H      -3.960866     -7.698031      4.677431
  H      -2.399572     -8.070168      3.902409
  H      -6.779371     -6.942069      2.437610
  H      -6.056917     -7.700092      3.852418
  H      -4.721718     -6.584049      1.362863
  H      -4.477949     -8.141631      2.181851
  H      -1.731716     -4.611720      0.811331
  H      -3.419154     -5.076656      0.588543
  H      -1.500581     -5.943344      2.811267
  H      -2.116660     -6.988541      1.501325
  C      -3.489226     -0.951003     -0.292741
  C      -3.180122     -2.369150      0.183201
  C      -3.819055     -2.732091      1.534455
  C      -5.318717     -3.187050      1.504507
  N      -6.330021     -2.270265      1.995136
  C      -6.549239     -1.039988      1.329406
  C      -7.033935     -1.009292      0.013344
  C      -7.311933      0.220261     -0.581121
  C      -7.136928      1.417511      0.115146
  C      -6.673038      1.384032      1.438174
  S      -6.445442      2.841057      2.415932
  C      -6.370939      0.154180      2.037471
  C      -9.377706     -6.230227      5.674316
  C      -8.199857     -6.542730      4.743219
  C      -7.201430     -5.396399      4.691598
  C      -7.776940     -3.975212      4.465500
  N      -7.859092     -3.290086      5.753643
  C      -7.912418     -1.898925      5.738082
  C      -8.438934     -1.173699      4.646184
  C      -8.548060      0.216255      4.728616
  C      -8.120651      0.920929      5.849629
  C      -7.555329      0.206731      6.921624
  S      -6.920186      1.010100      8.368061
  C      -7.461991     -1.181645      6.867276
  C      -1.015414     -5.234952      8.187751
  C      -1.282982     -4.227704      7.068058
  C      -2.712968     -4.145684      6.483762
  C      -3.805766     -4.214537      7.607111
  N      -5.121283     -4.485688      6.964887
  C      -5.907523     -5.485973      7.640209
  C      -5.589022     -6.839971      7.492167
  C      -6.329682     -7.794890      8.189550
  C      -7.386927     -7.410379      9.013601
  C      -7.712273     -6.052017      9.145191
  S      -9.087900     -5.475119     10.083253
  C      -6.949580     -5.085133      8.470313
  H      -2.962362     -0.741185     -1.234265
  H      -3.164063     -0.207405      0.450341
  H      -4.561274     -0.794874     -0.467634
  H      -2.089249     -2.469362      0.295127
  H      -3.492085     -3.095516     -0.584345
  H      -3.763539     -1.829308      2.168941
  H      -5.659997     -3.588303      0.536722
  H      -5.262619     -4.103248      2.155932
  H      -6.081234     -2.041261      2.959325
  H      -7.191885     -1.940166     -0.532840
  H      -7.681975      0.250773     -1.607575
  H      -7.368490      2.369260     -0.364438
  H      -6.797205      3.723452      1.452200
  H      -6.018299      0.110345      3.072586
  H     -10.011963     -7.120339      5.786814
  H     -10.003469     -5.419755      5.276733
  H      -9.039964     -5.927306      6.677958
  H      -8.579040     -6.769577      3.734050
  H      -7.697908     -7.450221      5.110064
  H      -6.759372     -5.266655      5.688244
  H      -8.747786     -3.922092      3.952206
  H      -7.058130     -3.509397      3.785286
  H      -7.100503     -3.590632      6.354983
  H      -8.765128     -1.688930      3.743892
  H      -8.968776      0.764714      3.883642
  H      -8.211663      2.006582      5.888105
  H      -7.337302      2.255462      8.043037
  H      -7.004100     -1.733433      7.700864
  H      -1.278334     -6.265401      7.911355
  H      -1.561122     -4.983787      9.107506
  H       0.054862     -5.227475      8.438207
  H      -1.040481     -3.220400      7.441655
  H      -0.593078     -4.406824      6.229093
  H      -2.770309     -3.137741      6.049524
  H      -3.583459     -5.017238      8.323347
  H      -3.855661     -3.254590      8.148018
  H      -4.717591     -4.931268      6.111502
  H      -4.767847     -7.129495      6.835883
  H      -6.088195     -8.854474      8.088381
  H      -7.964630     -8.165316      9.548535
  H      -9.440617     -6.677918     10.593546
  H      -7.189827     -4.025643      8.563963
  N      -4.981460     -2.718901      4.965303
  H      -5.770854     -2.120471      4.628575
  H      -4.254571     -2.024615      5.165632
  H      -5.277902     -3.181058      5.893089
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.816802997128
  N      -3.111943     -3.804622      2.284607
  C      -2.667133     -4.874838      1.368411
  C      -2.368801     -6.129722      2.158831
  N      -3.520592     -6.452970      3.055200
  C      -4.659487     -7.071767      2.342314
  C      -5.936778     -6.879205      3.140731
  N      -5.951227     -5.594043      3.851412
  Mo     -4.206580     -4.553119      3.834283
  N      -2.990104     -5.059005      5.333225
  C      -2.361896     -6.378393      5.270968
  C      -3.073341     -7.255305      4.236616
  H      -2.407512     -6.899218      6.242099
  H      -1.290134     -6.279628      5.018493
  H      -3.975209     -7.702348      4.676118
  H      -2.413416     -8.072947      3.902713
  H      -6.785452     -6.961338      2.439809
  H      -6.053318     -7.720106      3.849067
  H      -4.726692     -6.585377      1.359663
  H      -4.469156     -8.145010      2.170526
  H      -1.747824     -4.596320      0.824048
  H      -3.429307     -5.076167      0.592081
  H      -1.510556     -5.939038      2.818910
  H      -2.120458     -6.984018      1.507950
  C      -3.457168     -0.921973     -0.250197
  C      -3.164715     -2.347779      0.212632
  C      -3.830894     -2.724841      1.546438
  C      -5.334484     -3.163880      1.481735
  N      -6.343042     -2.245023      1.972937
  C      -6.555663     -1.015550      1.305721
  C      -7.018928     -0.983659     -0.018232
  C      -7.291355      0.245938     -0.615098
  C      -7.132400      1.443249      0.085304
  C      -6.688440      1.408584      1.414985
  S      -6.480619      2.863611      2.400426
  C      -6.390667      0.178870      2.016538
  C      -9.367596     -6.237521      5.687901
  C      -8.199377     -6.548657      4.745355
  C      -7.189304     -5.408372      4.695192
  C      -7.771431     -3.994804      4.470591
  N      -7.875437     -3.306088      5.753504
  C      -7.925011     -1.914100      5.732852
  C      -8.441607     -1.194576      4.632773
  C      -8.534191      0.197762      4.700246
  C      -8.100483      0.908542      5.814897
  C      -7.547584      0.198807      6.896279
  S      -6.904493      1.009220      8.334737
  C      -7.471504     -1.191712      6.856943
  C      -0.983185     -5.235744      8.150476
  C      -1.277508     -4.225863      7.040078
  C      -2.718481     -4.150769      6.481777
  C      -3.793667     -4.224973      7.619745
  N      -5.116860     -4.509318      6.995666
  C      -5.895271     -5.502960      7.685795
  C      -5.586103     -6.859922      7.540554
  C      -6.336783     -7.810305      8.233277
  C      -7.396529     -7.419565      9.051310
  C      -7.711915     -6.058773      9.182743
  S      -9.093920     -5.473560     10.106852
  C      -6.937356     -5.097053      8.513962
  H      -2.910788     -0.702483     -1.178247
  H      -3.141824     -0.189966      0.508425
  H      -4.524650     -0.757184     -0.444158
  H      -2.076418     -2.455041      0.342081
  H      -3.464477     -3.063223     -0.569832
  H      -3.783892     -1.831772      2.195327
  H      -5.667214     -3.545169      0.502759
  H      -5.307932     -4.094591      2.113689
  H      -6.117800     -2.026858      2.944857
  H      -7.167310     -1.912976     -0.569588
  H      -7.645975      0.276742     -1.646916
  H      -7.360640      2.394755     -0.396166
  H      -6.821276      3.748215      1.434943
  H      -6.050445      0.136125      3.055726
  H     -10.007063     -7.124635      5.794607
  H      -9.991973     -5.418836      5.305589
  H      -9.020775     -5.949930      6.692848
  H      -8.587046     -6.764465      3.736835
  H      -7.700863     -7.462086      5.101937
  H      -6.753039     -5.298029      5.697967
  H      -8.743558     -3.973388      3.954377
  H      -7.074194     -3.506363      3.781388
  H      -7.137550     -3.611174      6.380309
  H      -8.772312     -1.713822      3.734438
  H      -8.945017      0.742936      3.848467
  H      -8.176295      1.995706      5.840960
  H      -7.299460      2.257088      7.992771
  H      -7.017129     -1.738746      7.694196
  H      -1.245392     -6.266733      7.875669
  H      -1.513792     -4.991980      9.081003
  H       0.091284     -5.223749      8.381828
  H      -1.032692     -3.218860      7.413015
  H      -0.601886     -4.396443      6.187839
  H      -2.786137     -3.142396      6.049165
  H      -3.554874     -5.021405      8.338039
  H      -3.840586     -3.261245      8.152991
  H      -4.723042     -4.965835      6.145554
  H      -4.766303     -7.156834      6.885250
  H      -6.103106     -8.871509      8.131383
  H      -7.984760     -8.171120      9.579314
  H      -9.460648     -6.674520     10.611196
  H      -7.173685     -4.036279      8.607113
  N      -5.000342     -2.708904      4.964187
  H      -5.792795     -2.108809      4.644936
  H      -4.266503     -2.020705      5.159758
  H      -5.281745     -3.166354      5.882397
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.824879055424
  N      -3.137927     -3.813079      2.291061
  C      -2.679232     -4.875175      1.373880
  C      -2.373846     -6.128710      2.164315
  N      -3.527242     -6.456731      3.056744
  C      -4.660056     -7.080043      2.337519
  C      -5.936913     -6.898900      3.138584
  N      -5.949443     -5.613512      3.847227
  Mo     -4.220164     -4.559037      3.837606
  N      -3.004773     -5.064627      5.334351
  C      -2.374220     -6.382755      5.272620
  C      -3.084325     -7.259595      4.238917
  H      -2.419090     -6.903018      6.244128
  H      -1.302270     -6.283657      5.020921
  H      -3.987268     -7.706354      4.675987
  H      -2.424986     -8.077923      3.905268
  H      -6.788802     -6.982410      2.442096
  H      -6.047419     -7.740355      3.847118
  H      -4.729889     -6.588796      1.357582
  H      -4.458450     -8.150369      2.160785
  H      -1.761173     -4.585295      0.833888
  H      -3.436704     -5.081321      0.594001
  H      -1.516983     -5.936358      2.825399
  H      -2.121801     -6.982841      1.514678
  C      -3.429745     -0.896331     -0.209163
  C      -3.149322     -2.329167      0.238998
  C      -3.840218     -2.721179      1.555508
  C      -5.346060     -3.144507      1.456095
  N      -6.351237     -2.223571      1.948989
  C      -6.560508     -0.993401      1.284636
  C      -7.003869     -0.956185     -0.046197
  C      -7.273066      0.275128     -0.640864
  C      -7.130915      1.470079      0.067467
  C      -6.705043      1.430278      1.402834
  S      -6.517702      2.880309      2.399741
  C      -6.409070      0.199033      2.002000
  C      -9.355947     -6.245942      5.700476
  C      -8.196799     -6.555293      4.747003
  C      -7.177062     -5.419779      4.698382
  C      -7.766429     -4.013515      4.471726
  N      -7.890278     -3.319488      5.749387
  C      -7.937656     -1.927832      5.725412
  C      -8.448662     -1.213061      4.619607
  C      -8.527668      0.180740      4.674816
  C      -8.086842      0.896544      5.783533
  C      -7.542674      0.190865      6.871880
  S      -6.891578      1.007097      8.302846
  C      -7.480334     -1.201136      6.844761
  C      -0.949663     -5.234450      8.113905
  C      -1.270473     -4.222586      7.012714
  C      -2.721008     -4.155770      6.478221
  C      -3.779582     -4.236401      7.630156
  N      -5.109261     -4.532711      7.024358
  C      -5.883541     -5.517219      7.728473
  C      -5.588604     -6.878104      7.586120
  C      -6.353173     -7.820757      8.274162
  C      -7.413901     -7.419400      9.085742
  C      -7.714624     -6.055126      9.216608
  S      -9.099685     -5.456558     10.127672
  C      -6.924977     -5.101888      8.553440
  H      -2.866476     -0.665947     -1.124303
  H      -3.124830     -0.175705      0.564419
  H      -4.493311     -0.725641     -0.419496
  H      -2.063517     -2.441774      0.384104
  H      -3.437020     -3.033706     -0.557744
  H      -3.801520     -1.837654      2.217913
  H      -5.668954     -3.503053      0.465156
  H      -5.350752     -4.087773      2.068470
  H      -6.147349     -2.017754      2.927649
  H      -7.141691     -1.882628     -0.604991
  H      -7.613435      0.309141     -1.677307
  H      -7.357691      2.422705     -0.412285
  H      -6.849772      3.769775      1.435909
  H      -6.079191      0.154210      3.044415
  H     -10.000168     -7.130232      5.801830
  H      -9.978797     -5.419598      5.332675
  H      -9.000313     -5.972466      6.706313
  H      -8.592335     -6.761105      3.739348
  H      -7.700809     -7.473822      5.093794
  H      -6.747381     -5.326357      5.706827
  H      -8.739291     -4.022376      3.953855
  H      -7.088694     -3.506455      3.775063
  H      -7.174102     -3.632647      6.398716
  H      -8.785304     -1.736596      3.725886
  H      -8.932241      0.722842      3.818298
  H      -8.150210      1.984660      5.799456
  H      -7.267166      2.256766      7.946498
  H      -7.027744     -1.744220      7.684494
  H      -1.209224     -6.266357      7.840338
  H      -1.466607     -4.998208      9.053978
  H       0.128372     -5.215760      8.327169
  H      -1.025497     -3.215565      7.385485
  H      -0.608091     -4.383922      6.148346
  H      -2.799408     -3.146934      6.047707
  H      -3.523522     -5.026617      8.349758
  H      -3.823287     -3.269565      8.157129
  H      -4.726298     -5.001508      6.177374
  H      -4.770754     -7.185078      6.932706
  H      -6.130904     -8.884333      8.172183
  H      -8.015160     -8.165082      9.607193
  H      -9.484143     -6.653977     10.626854
  H      -7.152151     -4.038616      8.644900
  N      -5.015895     -2.702268      4.958338
  H      -5.811931     -2.102486      4.654087
  H      -4.275000     -2.020294      5.148425
  H      -5.285090     -3.153986      5.871944
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.831713845953
  N      -3.161791     -3.822681      2.294554
  C      -2.689285     -4.877376      1.377445
  C      -2.376823     -6.128965      2.169007
  N      -3.531320     -6.461006      3.058258
  C      -4.658865     -7.088142      2.333192
  C      -5.935772     -6.917929      3.136343
  N      -5.948137     -5.632144      3.842769
  Mo     -4.231254     -4.565742      3.840650
  N      -3.017023     -5.071488      5.335892
  C      -2.384065     -6.388425      5.274540
  C      -3.092952     -7.264803      4.240907
  H      -2.429073     -6.908296      6.246338
  H      -1.311805     -6.289104      5.024093
  H      -3.997381     -7.710062      4.675936
  H      -2.434774     -8.084490      3.908073
  H      -6.790060     -7.003244      2.443365
  H      -6.040347     -7.759852      3.845115
  H      -4.732190     -6.591463      1.356359
  H      -4.447375     -8.155601      2.151175
  H      -1.772728     -4.576366      0.841497
  H      -3.442374     -5.089209      0.594633
  H      -1.520871     -5.934224      2.830307
  H      -2.121838     -6.982903      1.520253
  C      -3.404114     -0.873258     -0.169679
  C      -3.133323     -2.312430      0.263929
  C      -3.847731     -2.719234      1.563159
  C      -5.354943     -3.126871      1.429605
  N      -6.356514     -2.203361      1.924863
  C      -6.565125     -0.971556      1.266250
  C      -6.990597     -0.926712     -0.070413
  C      -7.258619      0.307229     -0.660058
  C      -7.133173      1.498316      0.058068
  C      -6.723193      1.451229      1.398142
  S      -6.555895      2.894745      2.407998
  C      -6.427001      0.217610      1.992151
  C      -9.345181     -6.256778      5.711143
  C      -8.194359     -6.563624      4.747224
  C      -7.167065     -5.431502      4.700504
  C      -7.764440     -4.031875      4.468846
  N      -7.905027     -3.331133      5.740931
  C      -7.950044     -1.940577      5.714420
  C      -8.458481     -1.230147      4.604512
  C      -8.525894      0.164519      4.649067
  C      -8.077204      0.884879      5.751842
  C      -7.538973      0.183139      6.845540
  S      -6.879740      1.004662      8.269271
  C      -7.487913     -1.209912      6.829024
  C      -0.914625     -5.232631      8.078424
  C      -1.262037     -4.219086      6.986825
  C      -2.721012     -4.161766      6.474631
  C      -3.763160     -4.249899      7.640332
  N      -5.097771     -4.557211      7.052586
  C      -5.871045     -5.530413      7.770688
  C      -5.593232     -6.895698      7.632439
  C      -6.374297     -7.827804      8.316387
  C      -7.435301     -7.412377      9.120317
  C      -7.718452     -6.044051      9.249158
  S      -9.104948     -5.428216     10.146305
  C      -6.911495     -5.102019      8.591105
  H      -2.825309     -0.631937     -1.072180
  H      -3.110208     -0.163500      0.618070
  H      -4.463935     -0.698136     -0.395151
  H      -2.050073     -2.429591      0.424116
  H      -3.408996     -3.006382     -0.546318
  H      -3.816815     -1.845023      2.238154
  H      -5.666826     -3.460100      0.426387
  H      -5.391663     -4.080741      2.022415
  H      -6.171726     -2.010606      2.909404
  H      -7.117491     -1.849595     -0.637612
  H      -7.586214      0.346107     -1.700420
  H      -7.359988      2.452822     -0.417821
  H      -6.881501      3.790176      1.447574
  H      -6.105351      0.168808      3.036894
  H      -9.993842     -7.138417      5.807329
  H      -9.966273     -5.423150      5.357146
  H      -8.981331     -5.996526      6.717716
  H      -8.596951     -6.760148      3.740447
  H      -7.700094     -7.486572      5.084496
  H      -6.744200     -5.351727      5.713826
  H      -8.737577     -4.068356      3.950708
  H      -7.103455     -3.510580      3.765641
  H      -7.211760     -3.654380      6.410622
  H      -8.802444     -1.758429      3.716278
  H      -8.926976      0.703582      3.789129
  H      -8.130128      1.973634      5.758901
  H      -7.237786      2.255588      7.899816
  H      -7.036104     -1.749647      7.670710
  H      -1.169629     -6.265721      7.805291
  H      -1.418989     -5.004587      9.027291
  H       0.166447     -5.205253      8.274461
  H      -1.018949     -3.211810      7.360197
  H      -0.612027     -4.370266      6.111222
  H      -2.811035     -3.152491      6.046885
  H      -3.489317     -5.034245      8.360289
  H      -3.804078     -3.280694      8.162674
  H      -4.726988     -5.039245      6.208456
  H      -4.777283     -7.215134      6.982385
  H      -6.165627     -8.894236      8.215807
  H      -8.051392     -8.150060      9.635734
  H      -9.509626     -6.620553     10.641442
  H      -7.125964     -4.035572      8.679262
  N      -5.028361     -2.699544      4.951071
  H      -5.828678     -2.101528      4.659917
  H      -4.280955     -2.023253      5.135397
  H      -5.287313     -3.145764      5.864692
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.837562673834
  N      -3.184298     -3.832462      2.294456
  C      -2.697671     -4.880105      1.378139
  C      -2.377730     -6.129280      2.171462
  N      -3.532743     -6.465192      3.058128
  C      -4.655820     -7.095282      2.327529
  C      -5.932981     -6.935978      3.132615
  N      -5.946999     -5.649898      3.837197
  Mo     -4.240307     -4.573035      3.842381
  N      -3.027106     -5.079521      5.336696
  C      -2.391365     -6.395092      5.275159
  C      -3.098806     -7.270474      4.240791
  H      -2.437330     -6.915183      6.246939
  H      -1.318702     -6.295133      5.026557
  H      -4.004979     -7.713496      4.674100
  H      -2.442109     -8.091824      3.908969
  H      -6.789106     -7.023694      2.442474
  H      -6.031239     -7.778610      3.841368
  H      -4.733352     -6.592396      1.354286
  H      -4.435743     -8.159889      2.139518
  H      -1.782778     -4.567980      0.846197
  H      -3.446276     -5.098481      0.592657
  H      -1.522480     -5.931431      2.832522
  H      -2.120080     -6.982788      1.523153
  C      -3.383012     -0.851690     -0.133155
  C      -3.118332     -2.296194      0.286419
  C      -3.854780     -2.718016      1.568408
  C      -5.362388     -3.110571      1.401284
  N      -6.360539     -2.184206      1.898754
  C      -6.567913     -0.950270      1.246844
  C      -6.973095     -0.896599     -0.096045
  C      -7.238735      0.340462     -0.680154
  C      -7.131090      1.526832      0.048630
  C      -6.739552      1.471366      1.393888
  S      -6.594006      2.907776      2.417235
  C      -6.444428      0.234985      1.982432
  C      -9.331310     -6.271330      5.723128
  C      -8.190181     -6.574422      4.746892
  C      -7.157684     -5.444343      4.701892
  C      -7.764949     -4.050801      4.465646
  N      -7.918854     -3.344462      5.733243
  C      -7.962136     -1.955142      5.706625
  C      -8.469425     -1.247718      4.594096
  C      -8.528809      0.147302      4.631277
  C      -8.074304      0.870820      5.729778
  C      -7.540421      0.171955      6.827276
  S      -6.876336      0.997139      8.246341
  C      -7.496841     -1.221808      6.818154
  C      -0.878885     -5.231144      8.042361
  C      -1.252944     -4.215824      6.961169
  C      -2.719472     -4.168921      6.470139
  C      -3.745656     -4.265471      7.648941
  N      -5.083745     -4.582546      7.078083
  C      -5.859938     -5.540989      7.810870
  C      -5.602299     -6.911255      7.680073
  C      -6.402420     -7.828823      8.361877
  C      -7.462682     -7.394699      9.156502
  C      -7.725154     -6.021662      9.279845
  S      -9.110720     -5.383193     10.162400
  C      -6.898911     -5.094641      8.624705
  H      -2.790111     -0.598846     -1.023247
  H      -3.101497     -0.151912      0.667943
  H      -4.439469     -0.674409     -0.372901
  H      -2.037652     -2.416198      0.461449
  H      -3.381333     -2.980203     -0.536520
  H      -3.831729     -1.852846      2.255151
  H      -5.661809     -3.416478      0.385795
  H      -5.430877     -4.073073      1.974662
  H      -6.193996     -2.004801      2.888600
  H      -7.087708     -1.815563     -0.672172
  H      -7.551445      0.385125     -1.724860
  H      -7.356846      2.483631     -0.423106
  H      -6.910866      3.809458      1.459759
  H      -6.133305      0.181088      3.030084
  H      -9.984180     -7.150331      5.815041
  H      -9.950865     -5.430307      5.384208
  H      -8.957511     -6.024379      6.729592
  H      -8.600853     -6.761283      3.741525
  H      -7.696386     -7.501545      5.073127
  H      -6.739552     -5.375285      5.718753
  H      -8.738455     -4.112098      3.949181
  H      -7.118912     -3.517440      3.756701
  H      -7.249277     -3.679364      6.421710
  H      -8.819799     -1.780105      3.710737
  H      -8.928023      0.684171      3.769192
  H      -8.119917      1.959927      5.730493
  H      -7.219316      2.248989      7.865980
  H      -7.046195     -1.759193      7.661459
  H      -1.127655     -6.265470      7.768418
  H      -1.371476     -5.012421      8.999549
  H       0.204697     -5.193521      8.222042
  H      -1.013464     -3.208241      7.336157
  H      -0.614543     -4.355856      6.075116
  H      -2.822020     -3.159255      6.045850
  H      -3.454458     -5.044493      8.368457
  H      -3.784280     -3.294704      8.168253
  H      -4.726247     -5.079102      6.237333
  H      -4.788179     -7.246836      7.035596
  H      -6.209621     -8.898651      8.265860
  H      -8.095147     -8.121336      9.667756
  H      -9.537755     -6.568051     10.656617
  H      -7.097283     -4.024387      8.706699
  N      -5.038786     -2.701286      4.942246
  H      -5.843855     -2.106637      4.662463
  H      -4.286244     -2.029256      5.120936
  H      -5.288662     -3.142014      5.858163
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.842637076740
  N      -3.205611     -3.842223      2.292817
  C      -2.705014     -4.883143      1.377658
  C      -2.377711     -6.129850      2.172968
  N      -3.532776     -6.469293      3.057675
  C      -4.652545     -7.100832      2.322019
  C      -5.929959     -6.951724      3.128700
  N      -5.947009     -5.665384      3.831654
  Mo     -4.247663     -4.580489      3.844337
  N      -3.035315     -5.089035      5.338089
  C      -2.397020     -6.403323      5.275686
  C      -3.103235     -7.276912      4.239941
  H      -2.444818     -6.924331      6.247081
  H      -1.323873     -6.302666      5.029332
  H      -4.011355     -7.716972      4.672096
  H      -2.448582     -8.100310      3.909045
  H      -6.787210     -7.042219      2.440496
  H      -6.022206     -7.795086      3.837347
  H      -4.734403     -6.591065      1.352783
  H      -4.425733     -8.162757      2.127334
  H      -1.791664     -4.560296      0.849875
  H      -3.448880     -5.108283      0.589473
  H      -1.522983     -5.928669      2.833534
  H      -2.117801     -6.982735      1.524663
  C      -3.359636     -0.832206     -0.099212
  C      -3.101831     -2.281365      0.308543
  C      -3.861022     -2.716980      1.572754
  C      -5.368718     -3.094329      1.372956
  N      -6.363855     -2.164582      1.872706
  C      -6.570934     -0.928183      1.228473
  C      -6.957005     -0.864997     -0.119927
  C      -7.221260      0.375413     -0.697561
  C      -7.131065      1.556496      0.042079
  C      -6.756995      1.491944      1.391933
  S      -6.632645      2.920822      2.428743
  C      -6.462270      0.252642      1.974174
  C      -9.316219     -6.290001      5.736358
  C      -8.185403     -6.587712      4.746782
  C      -7.150944     -5.457463      4.702371
  C      -7.770170     -4.070100      4.460457
  N      -7.934179     -3.357804      5.723505
  C      -7.975037     -1.969655      5.697140
  C      -8.481749     -1.264615      4.582636
  C      -8.534515      0.130602      4.613873
  C      -8.074872      0.856650      5.708755
  C      -7.544264      0.160086      6.809145
  S      -6.876434      0.988120      8.224685
  C      -7.506441     -1.234216      6.805940
  C      -0.842880     -5.231031      8.006682
  C      -1.243179     -4.213608      6.936789
  C      -2.716517     -4.177537      6.466143
  C      -3.726911     -4.283215      7.657308
  N      -5.067157     -4.608762      7.101728
  C      -5.848936     -5.549754      7.849446
  C      -5.612702     -6.924803      7.727216
  C      -6.432591     -7.825999      8.407739
  C      -7.491160     -7.371265      9.192646
  C      -7.731509     -5.993466      9.309242
  S      -9.114386     -5.330093     10.177534
  C      -6.885655     -5.083208      8.655981
  H      -2.751712     -0.569289     -0.976175
  H      -3.091778     -0.141557      0.714433
  H      -4.411995     -0.652533     -0.354726
  H      -2.024238     -2.404338      0.500085
  H      -3.351292     -2.956169     -0.526297
  H      -3.845484     -1.860608      2.270502
  H      -5.654552     -3.371665      0.345726
  H      -5.468156     -4.063605      1.927367
  H      -6.214186     -1.998329      2.867237
  H      -7.059267     -1.779722     -0.705087
  H      -7.519808      0.426448     -1.746148
  H      -7.356282      2.515806     -0.424840
  H      -6.941311      3.828855      1.474573
  H      -6.161163      0.192890      3.024291
  H      -9.972054     -7.167090      5.825688
  H      -9.935427     -5.442650      5.412776
  H      -8.931212     -6.054936      6.741664
  H      -8.604441     -6.766078      3.743325
  H      -7.690129     -7.517891      5.061828
  H      -6.736106     -5.394614      5.721566
  H      -8.743989     -4.153600      3.946927
  H      -7.136868     -3.527686      3.746068
  H      -7.289246     -3.704242      6.429610
  H      -8.838615     -1.800763      3.704070
  H      -8.932901      0.665719      3.750322
  H      -8.114679      1.946001      5.704343
  H      -7.205308      2.240735      7.834435
  H      -7.057010     -1.769665      7.650720
  H      -1.084326     -6.266473      7.730638
  H      -1.324276     -5.022683      8.971849
  H       0.242726     -5.182328      8.170932
  H      -1.008361     -3.205844      7.314421
  H      -0.615853     -4.341756      6.040946
  H      -2.832322     -3.167560      6.045903
  H      -3.419202     -5.057856      8.375383
  H      -3.764059     -3.311774      8.175423
  H      -4.724201     -5.120445      6.264875
  H      -4.800613     -7.277835      7.088941
  H      -6.256739     -8.899271      8.317429
  H      -8.140348     -8.085375      9.700647
  H      -9.564324     -6.506299     10.672116
  H      -7.066185     -4.009204      8.731049
  N      -5.046791     -2.706853      4.934367
  H      -5.856919     -2.116755      4.663974
  H      -4.290837     -2.037216      5.107756
  H      -5.288556     -3.142242      5.853699
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.848716923964
  N      -3.226704     -3.851733      2.287625
  C      -2.711398     -4.886896      1.373801
  C      -2.375986     -6.131243      2.171786
  N      -3.530569     -6.474338      3.056288
  C      -4.648274     -7.107743      2.316579
  C      -5.926078     -6.967563      3.125042
  N      -5.947373     -5.679710      3.825896
  Mo     -4.253859     -4.587460      3.845578
  N      -3.041493     -5.098625      5.339418
  C      -2.399559     -6.412011      5.276077
  C      -3.103903     -7.284580      4.238384
  H      -2.449294     -6.934213      6.246931
  H      -1.325978     -6.309671      5.032296
  H      -4.013508     -7.722168      4.670022
  H      -2.450940     -8.109655      3.908318
  H      -6.784164     -7.062232      2.438522
  H      -6.012086     -7.810930      3.834411
  H      -4.734847     -6.591630      1.351163
  H      -4.415830     -8.167216      2.115602
  H      -1.799660     -4.553592      0.850151
  H      -3.450158     -5.119482      0.582916
  H      -1.521604     -5.925829      2.831355
  H      -2.113762     -6.983538      1.523576
  C      -3.341032     -0.814455     -0.071336
  C      -3.087408     -2.267151      0.326290
  C      -3.868139     -2.715911      1.572795
  C      -5.375216     -3.078263      1.341469
  N      -6.367506     -2.144721      1.842750
  C      -6.571865     -0.905563      1.205978
  C      -6.935411     -0.832125     -0.148482
  C      -7.195804      0.411965     -0.719983
  C      -7.123929      1.587349      0.030593
  C      -6.771006      1.512953      1.385647
  S      -6.669429      2.933888      2.436087
  C      -6.479293      0.270440      1.962098
  C      -9.297659     -6.311953      5.754203
  C      -8.178707     -6.603553      4.749716
  C      -7.145254     -5.471109      4.702818
  C      -7.778362     -4.090347      4.455030
  N      -7.950108     -3.373933      5.714587
  C      -7.988657     -1.986630      5.691614
  C      -8.493303     -1.280746      4.576599
  C      -8.541626      0.114491      4.606968
  C      -8.080134      0.839739      5.701787
  C      -7.553648      0.142241      6.803388
  S      -6.886516      0.968844      8.220110
  C      -7.519292     -1.252489      6.800950
  C      -0.808461     -5.231486      7.972496
  C      -1.233329     -4.211537      6.914402
  C      -2.712620     -4.186065      6.462700
  C      -3.708538     -4.301037      7.664693
  N      -5.050263     -4.633154      7.122415
  C      -5.840416     -5.554057      7.884727
  C      -5.627461     -6.933717      7.770985
  C      -6.467373     -7.817091      8.450860
  C      -7.522486     -7.340234      9.226846
  C      -7.738941     -5.957744      9.336431
  S      -9.116405     -5.267492     10.192499
  C      -6.873592     -5.065668      8.683942
  H      -2.718734     -0.541453     -0.935018
  H      -3.088731     -0.131635      0.753829
  H      -4.389370     -0.634295     -0.342974
  H      -2.013113     -2.391334      0.534917
  H      -3.322129     -2.933904     -0.519366
  H      -3.860358     -1.867830      2.280605
  H      -5.646480     -3.326893      0.303348
  H      -5.504428     -4.052637      1.877624
  H      -6.234900     -1.991306      2.841516
  H      -7.024407     -1.742191     -0.742988
  H      -7.477347      0.470026     -1.772920
  H      -7.346525      2.549434     -0.431861
  H      -6.966420      3.848572      1.484550
  H      -6.191771      0.204095      3.015486
  H      -9.954959     -7.187872      5.844042
  H      -9.918201     -5.459797      5.446029
  H      -8.899261     -6.086457      6.756627
  H      -8.607364     -6.775519      3.749247
  H      -7.679868     -7.535413      5.053961
  H      -6.731599     -5.409768      5.723182
  H      -8.752443     -4.193782      3.945130
  H      -7.156033     -3.539972      3.736009
  H      -7.330567     -3.732449      6.437359
  H      -8.854507     -1.817847      3.700328
  H      -8.938584      0.650469      3.743315
  H      -8.116181      1.929219      5.696337
  H      -7.202255      2.223005      7.823934
  H      -7.072951     -1.788476      7.646630
  H      -1.042145     -6.267739      7.693154
  H      -1.279598     -5.034177      8.945001
  H       0.278616     -5.171759      8.122911
  H      -1.003604     -3.203897      7.295663
  H      -0.616245     -4.327530      6.009716
  H      -2.841711     -3.175798      6.046943
  H      -3.386077     -5.072479      8.380490
  H      -3.744582     -3.329850      8.183339
  H      -4.722612     -5.160471      6.290455
  H      -4.818477     -7.304901      7.138386
  H      -6.309926     -8.893712      8.366398
  H      -8.188342     -8.040495      9.732577
  H      -9.589632     -6.433998     10.688337
  H      -7.034646     -3.988033      8.752375
  N      -5.054369     -2.713738      4.926556
  H      -5.869599     -2.129780      4.663127
  H      -4.297261     -2.043970      5.094978
  H      -5.288895     -3.143397      5.849305
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.851844511771
  N      -3.239530     -3.859141      2.290218
  C      -2.718868     -4.888538      1.375987
  C      -2.379288     -6.132092      2.173293
  N      -3.534027     -6.478208      3.053439
  C      -4.652580     -7.102669      2.308595
  C      -5.928042     -6.970581      3.121908
  N      -5.948518     -5.685812      3.825825
  Mo     -4.255668     -4.597399      3.849156
  N      -3.042492     -5.115341      5.338554
  C      -2.404945     -6.429321      5.270769
  C      -3.115111     -7.294569      4.232174
  H      -2.456708     -6.954050      6.240272
  H      -1.331182     -6.330725      5.026388
  H      -4.028276     -7.724831      4.663686
  H      -2.469072     -8.124574      3.900945
  H      -6.788321     -7.063625      2.437916
  H      -6.009478     -7.816979      3.828139
  H      -4.742573     -6.575137      1.349742
  H      -4.420889     -8.159879      2.095539
  H      -1.808287     -4.549137      0.854560
  H      -3.455748     -5.123623      0.584049
  H      -1.525712     -5.925916      2.833511
  H      -2.115841     -6.982420      1.522996
  C      -3.334612     -0.794732     -0.032133
  C      -3.079926     -2.250653      0.352890
  C      -3.872377     -2.714162      1.586692
  C      -5.378163     -3.065388      1.335428
  N      -6.364952     -2.129071      1.842506
  C      -6.563603     -0.886983      1.210967
  C      -6.915794     -0.806153     -0.146295
  C      -7.168852      0.440868     -0.714550
  C      -7.100456      1.612900      0.041269
  C      -6.757380      1.531971      1.398425
  S      -6.659146      2.948681      2.454849
  C      -6.472568      0.286686      1.972031
  C      -9.280290     -6.314683      5.775948
  C      -8.169794     -6.607674      4.763222
  C      -7.139875     -5.472001      4.706255
  C      -7.787759     -4.100495      4.442707
  N      -7.976040     -3.371908      5.693506
  C      -8.022326     -1.986048      5.659032
  C      -8.524971     -1.296081      4.532974
  C      -8.582679      0.098839      4.547042
  C      -8.133173      0.839455      5.636606
  C      -7.610920      0.158057      6.750066
  S      -6.961825      1.005022      8.163028
  C      -7.566914     -1.236518      6.763856
  C      -0.771013     -5.250799      7.934552
  C      -1.216794     -4.224926      6.890759
  C      -2.701510     -4.205388      6.457333
  C      -3.682617     -4.332882      7.669297
  N      -5.027488     -4.663796      7.138529
  C      -5.822033     -5.570598      7.912763
  C      -5.630971     -6.953443      7.799104
  C      -6.481425     -7.823356      8.483473
  C      -7.524433     -7.330126      9.265180
  C      -7.718632     -5.944351      9.376609
  S      -9.079150     -5.234319     10.243965
  C      -6.843947     -5.066012      8.717675
  H      -2.704789     -0.510595     -0.886629
  H      -3.093116     -0.119873      0.802713
  H      -4.381006     -0.615646     -0.312180
  H      -2.007509     -2.374446      0.571040
  H      -3.304743     -2.909131     -0.501943
  H      -3.868555     -1.874764      2.304729
  H      -5.640451     -3.291150      0.289994
  H      -5.526127     -4.043264      1.857185
  H      -6.238425     -1.986105      2.843375
  H      -7.002485     -1.713509     -0.745228
  H      -7.442033      0.503584     -1.769381
  H      -7.317533      2.577346     -0.418790
  H      -6.944516      3.868069      1.504385
  H      -6.189945      0.216944      3.026634
  H      -9.937188     -7.190006      5.873239
  H      -9.902889     -5.462431      5.472233
  H      -8.871974     -6.087340      6.773488
  H      -8.605561     -6.783250      3.766535
  H      -7.666431     -7.537504      5.066178
  H      -6.725285     -5.401669      5.725955
  H      -8.758414     -4.226655      3.931178
  H      -7.171441     -3.546335      3.720812
  H      -7.377144     -3.731225      6.434071
  H      -8.879117     -1.846901      3.662284
  H      -8.977932      0.622288      3.675049
  H      -8.176109      1.928504      5.618288
  H      -7.271531      2.253351      7.744520
  H      -7.125373     -1.759316      7.619609
  H      -0.999740     -6.286357      7.649016
  H      -1.231767     -5.065422      8.914282
  H       0.317291     -5.183217      8.071910
  H      -0.989770     -3.219047      7.278235
  H      -0.610119     -4.328410      5.977514
  H      -2.841621     -3.193727      6.048442
  H      -3.348498     -5.107312      8.376959
  H      -3.713999     -3.365476      8.195036
  H      -4.714124     -5.198975      6.306017
  H      -4.831013     -7.337843      7.162498
  H      -6.341007     -8.902257      8.398548
  H      -8.198463     -8.019979      9.774305
  H      -9.566799     -6.394119     10.741390
  H      -6.986282     -3.985732      8.786820
  N      -5.049324     -2.729650      4.931734
  H      -5.867938     -2.148476      4.675986
  H      -4.290101     -2.061542      5.096817
  H      -5.278346     -3.156903      5.856928
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.854186364505
  N      -3.246968     -3.858394      2.296868
  C      -2.714023     -4.880282      1.381950
  C      -2.372159     -6.124466      2.177777
  N      -3.530190     -6.476918      3.050640
  C      -4.646656     -7.096061      2.296514
  C      -5.924002     -6.975415      3.110094
  N      -5.949709     -5.693151      3.818563
  Mo     -4.259753     -4.603264      3.851788
  N      -3.047342     -5.124761      5.340081
  C      -2.408894     -6.438435      5.268909
  C      -3.118888     -7.299377      4.226846
  H      -2.463209     -6.966492      6.236620
  H      -1.334617     -6.339454      5.026915
  H      -4.035168     -7.725778      4.655447
  H      -2.475913     -8.131896      3.895773
  H      -6.783514     -7.069686      2.425192
  H      -6.001185     -7.825330      3.812543
  H      -4.737902     -6.556916      1.344346
  H      -4.412776     -8.150282      2.071188
  H      -1.802461     -4.532433      0.867822
  H      -3.444295     -5.117745      0.584547
  H      -1.522072     -5.916755      2.841866
  H      -2.103419     -6.971664      1.525397
  C      -3.324928     -0.771387      0.005425
  C      -3.067398     -2.228735      0.383239
  C      -3.874346     -2.707246      1.602323
  C      -5.376460     -3.057116      1.330030
  N      -6.367985     -2.122748      1.834115
  C      -6.573859     -0.882968      1.201116
  C      -6.918000     -0.805776     -0.158624
  C      -7.178101      0.438512     -0.729743
  C      -7.124773      1.611787      0.025231
  C      -6.789605      1.534815      1.384566
  S      -6.710550      2.953295      2.440224
  C      -6.497602      0.292679      1.961163
  C      -9.273853     -6.316641      5.778139
  C      -8.168199     -6.611301      4.760718
  C      -7.138937     -5.475013      4.698868
  C      -7.791868     -4.107516      4.421792
  N      -7.992580     -3.371396      5.667321
  C      -8.023745     -1.984978      5.633617
  C      -8.497188     -1.288248      4.499481
  C      -8.541344      0.107087      4.515253
  C      -8.107373      0.841172      5.615801
  C      -7.617172      0.152567      6.739188
  S      -6.995966      0.990032      8.170253
  C      -7.586442     -1.242921      6.750411
  C      -0.747845     -5.263453      7.904908
  C      -1.212876     -4.228426      6.878511
  C      -2.701109     -4.217887      6.457332
  C      -3.672353     -4.364499      7.673818
  N      -5.019605     -4.690798      7.147682
  C      -5.821306     -5.583011      7.931863
  C      -5.657292     -6.969661      7.816772
  C      -6.516929     -7.823602      8.509803
  C      -7.540429     -7.311248      9.304509
  C      -7.706913     -5.922049      9.419374
  S      -9.036914     -5.188210     10.314082
  C      -6.826533     -5.059858      8.746950
  H      -2.683292     -0.476776     -0.836648
  H      -3.101160     -0.101745      0.849369
  H      -4.367720     -0.596574     -0.289915
  H      -1.997556     -2.348130      0.616181
  H      -3.275915     -2.881946     -0.479807
  H      -3.879847     -1.875787      2.329477
  H      -5.623206     -3.267126      0.277839
  H      -5.535654     -4.036605      1.842730
  H      -6.249798     -1.980977      2.835398
  H      -6.993559     -1.714437     -0.757103
  H      -7.445041      0.497614     -1.786391
  H      -7.347529      2.573921     -0.436982
  H      -6.990278      3.870071      1.485592
  H      -6.219714      0.227440      3.017135
  H      -9.932140     -7.190470      5.879109
  H      -9.895857     -5.462824      5.477526
  H      -8.859381     -6.089291      6.773046
  H      -8.608129     -6.787239      3.766007
  H      -7.663534     -7.541073      5.061922
  H      -6.726486     -5.398120      5.718794
  H      -8.757929     -4.244084      3.904232
  H      -7.172844     -3.552426      3.702616
  H      -7.424187     -3.744121      6.426867
  H      -8.841022     -1.834870      3.622086
  H      -8.913865      0.636101      3.636676
  H      -8.139455      1.930631      5.599020
  H      -7.263912      2.243390      7.738254
  H      -7.176195     -1.772438      7.617143
  H      -0.966746     -6.297560      7.606854
  H      -1.203430     -5.096482      8.890336
  H       0.340623     -5.184935      8.035072
  H      -0.993224     -3.225529      7.277847
  H      -0.612646     -4.313371      5.959023
  H      -2.853543     -3.204559      6.057213
  H      -3.329936     -5.147373      8.368541
  H      -3.699835     -3.405111      8.213898
  H      -4.716807     -5.230341      6.313482
  H      -4.870485     -7.369319      7.173057
  H      -6.397286     -8.904930      8.423606
  H      -8.220290     -7.988607      9.822636
  H      -9.540359     -6.340178     10.813889
  H      -6.946629     -3.976818      8.818244
  N      -5.056309     -2.746347      4.936944
  H      -5.878380     -2.172640      4.686555
  H      -4.299207     -2.075112      5.100693
  H      -5.281616     -3.173307      5.863735
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.855948111687
  N      -3.250651     -3.860089      2.298533
  C      -2.712908     -4.876600      1.380992
  C      -2.372617     -6.123714      2.173440
  N      -3.532964     -6.477813      3.041976
  C      -4.651039     -7.087897      2.281885
  C      -5.927037     -6.973288      3.099719
  N      -5.951517     -5.693292      3.812777
  Mo     -4.261620     -4.607998      3.850964
  N      -3.048033     -5.139161      5.334624
  C      -2.413391     -6.454511      5.258221
  C      -3.128179     -7.308265      4.213964
  H      -2.469529     -6.986075      6.223978
  H      -1.338907     -6.358526      5.016188
  H      -4.047468     -7.729042      4.641382
  H      -2.491192     -8.144451      3.880605
  H      -6.788639     -7.066226      2.417159
  H      -6.000380     -7.826156      3.798967
  H      -4.744019     -6.537883      1.336249
  H      -4.419174     -8.139917      2.044641
  H      -1.800071     -4.524610      0.872104
  H      -3.439748     -5.112021      0.579820
  H      -1.523451     -5.918907      2.839354
  H      -2.104036     -6.968632      1.518058
  C      -3.309495     -0.752847      0.034613
  C      -3.052633     -2.212077      0.405357
  C      -3.870015     -2.701141      1.613604
  C      -5.370671     -3.043514      1.328188
  N      -6.356811     -2.105981      1.835527
  C      -6.557392     -0.866885      1.200400
  C      -6.906225     -0.790511     -0.158236
  C      -7.158547      0.453963     -0.732068
  C      -7.092063      1.628926      0.018807
  C      -6.750384      1.553419      1.376542
  S      -6.653219      2.974802      2.426581
  C      -6.466133      0.310952      1.956054
  C      -9.241623     -6.323006      5.819305
  C      -8.151239     -6.617026      4.785491
  C      -7.129101     -5.475455      4.704841
  C      -7.798022     -4.117195      4.423083
  N      -8.004794     -3.376144      5.664236
  C      -8.056572     -1.991462      5.621320
  C      -8.550469     -1.313715      4.483496
  C      -8.622933      0.080210      4.487669
  C      -8.197975      0.832275      5.579281
  C      -7.689844      0.163430      6.706401
  S      -7.084143      1.025626      8.129211
  C      -7.630953     -1.230771      6.729862
  C      -0.721524     -5.291082      7.869476
  C      -1.200904     -4.246202      6.859743
  C      -2.692679     -4.237584      6.451323
  C      -3.654200     -4.398450      7.672469
  N      -5.006146     -4.713867      7.151675
  C      -5.815381     -5.591381      7.943016
  C      -5.679495     -6.980070      7.821602
  C      -6.547794     -7.819784      8.521005
  C      -7.550284     -7.290759      9.330876
  C      -7.687792     -5.899059      9.453771
  S      -8.985932     -5.144998     10.378066
  C      -6.801515     -5.051320      8.770368
  H      -2.659178     -0.450995     -0.798002
  H      -3.097110     -0.088635      0.885620
  H      -4.349193     -0.578679     -0.271264
  H      -1.984963     -2.330903      0.648097
  H      -3.251250     -2.859888     -0.464007
  H      -3.878276     -1.877003      2.349044
  H      -5.608126     -3.238724      0.271013
  H      -5.543024     -4.023772      1.833165
  H      -6.237643     -1.967458      2.837546
  H      -6.992352     -1.700316     -0.753371
  H      -7.429754      0.511784     -1.787568
  H      -7.309053      2.591310     -0.445328
  H      -6.926866      3.890864      1.469663
  H      -6.180081      0.248026      3.010526
  H      -9.895559     -7.198202      5.934026
  H      -9.870593     -5.471820      5.526225
  H      -8.811177     -6.090417      6.806031
  H      -8.605958     -6.797945      3.798442
  H      -7.637311     -7.543528      5.081214
  H      -6.706288     -5.388848      5.720505
  H      -8.764811     -4.273603      3.912130
  H      -7.191048     -3.555150      3.698399
  H      -7.442866     -3.744515      6.430625
  H      -8.891024     -1.875405      3.614398
  H      -9.011837      0.593852      3.607315
  H      -8.252528      1.920539      5.553448
  H      -7.364116      2.270286      7.680394
  H      -7.213029     -1.743768      7.601898
  H      -0.936073     -6.322599      7.560256
  H      -1.170513     -5.139088      8.860205
  H       0.367287     -5.206973      7.992077
  H      -0.983091     -3.247246      7.269683
  H      -0.608235     -4.316677      5.934180
  H      -2.852307     -3.221695      6.060381
  H      -3.307107     -5.191303      8.353734
  H      -3.673008     -3.447292      8.226623
  H      -4.716082     -5.257001      6.315579
  H      -4.907037     -7.392436      7.168576
  H      -6.449985     -8.902754      8.429690
  H      -8.235760     -7.956769      9.856025
  H      -9.506417     -6.290367     10.875235
  H      -6.898316     -3.966216      8.846840
  N      -5.052813     -2.757859      4.943239
  H      -5.879168     -2.185209      4.698970
  H      -4.295362     -2.086988      5.105579
  H      -5.274328     -3.184965      5.869382
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.857289696141
  N      -3.250483     -3.860950      2.306999
  C      -2.715090     -4.872481      1.382596
  C      -2.376341     -6.125083      2.167596
  N      -3.535671     -6.480989      3.036976
  C      -4.658419     -7.082734      2.276248
  C      -5.931545     -6.971269      3.099657
  N      -5.953187     -5.692946      3.816460
  Mo     -4.259053     -4.614222      3.857983
  N      -3.041082     -5.157083      5.334172
  C      -2.409788     -6.473782      5.248548
  C      -3.131288     -7.319810      4.202754
  H      -2.464449     -7.010296      6.211701
  H      -1.335906     -6.379456      5.003369
  H      -4.051284     -7.737518      4.631477
  H      -2.499713     -8.157854      3.863781
  H      -6.795239     -7.061819      2.419313
  H      -6.002839     -7.826376      3.796367
  H      -4.754457     -6.523957      1.336141
  H      -4.430562     -8.133285      2.028817
  H      -1.802061     -4.518517      0.875413
  H      -3.442758     -5.102072      0.580455
  H      -1.525031     -5.925789      2.832336
  H      -2.111743     -6.966887      1.506570
  C      -3.306812     -0.733020      0.070167
  C      -3.046224     -2.193775      0.432343
  C      -3.866108     -2.694048      1.634435
  C      -5.366352     -3.031439      1.344149
  N      -6.349643     -2.093312      1.856346
  C      -6.551279     -0.852968      1.224620
  C      -6.902854     -0.772814     -0.133087
  C      -7.154740      0.473305     -0.703485
  C      -7.085270      1.646343      0.050114
  C      -6.740372      1.567113      1.406866
  S      -6.639260      2.985877      2.459978
  C      -6.456185      0.322969      1.982736
  C      -9.233571     -6.322477      5.835442
  C      -8.143265     -6.620355      4.802884
  C      -7.130625     -5.471695      4.707172
  C      -7.811009     -4.123169      4.404380
  N      -8.028185     -3.363229      5.632652
  C      -8.089439     -1.980221      5.567655
  C      -8.583118     -1.325217      4.416032
  C      -8.667821      0.067732      4.396854
  C      -8.255679      0.841367      5.478248
  C      -7.748616      0.195557      6.619094
  S      -7.162026      1.086197      8.032284
  C      -7.677161     -1.197396      6.665722
  C      -0.692831     -5.327366      7.845856
  C      -1.182210     -4.272915      6.850846
  C      -2.676765     -4.263284      6.453203
  C      -3.629399     -4.437430      7.678466
  N      -4.986344     -4.739069      7.162748
  C      -5.800650     -5.606659      7.958993
  C      -5.690154     -6.996487      7.827893
  C      -6.562518     -7.825378      8.535161
  C      -7.542247     -7.284126      9.364563
  C      -7.653536     -5.890961      9.498350
  S      -8.918020     -5.121482     10.456313
  C      -6.765729     -5.054342      8.803115
  H      -2.653260     -0.423036     -0.756881
  H      -3.101753     -0.073888      0.926877
  H      -4.345572     -0.560927     -0.240065
  H      -1.979136     -2.310711      0.678616
  H      -3.239426     -2.836409     -0.442079
  H      -3.873721     -1.877241      2.378033
  H      -5.598883     -3.215526      0.284021
  H      -5.544127     -4.012611      1.843828
  H      -6.227779     -1.957723      2.858693
  H      -6.991662     -1.681233     -0.729953
  H      -7.428198      0.533833     -1.758247
  H      -7.302350      2.610094     -0.411123
  H      -6.912427      3.904649      1.505559
  H      -6.166337      0.257418      3.036093
  H      -9.880841     -7.200844      5.962633
  H      -9.869162     -5.479267      5.533711
  H      -8.801776     -6.074248      6.817540
  H      -8.598723     -6.815734      3.818965
  H      -7.621327     -7.539490      5.107642
  H      -6.708348     -5.366842      5.721539
  H      -8.775104     -4.296633      3.893810
  H      -7.206446     -3.566269      3.674045
  H      -7.475910     -3.719995      6.410963
  H      -8.915653     -1.904480      3.555399
  H      -9.057118      0.563279      3.506400
  H      -8.320140      1.928511      5.434441
  H      -7.443234      2.321150      7.558215
  H      -7.263349     -1.692090      7.549775
  H      -0.905068     -6.356098      7.526287
  H      -1.136552     -5.188110      8.840819
  H       0.396346     -5.240091      7.962835
  H      -0.964362     -3.277996      7.270498
  H      -0.596043     -4.331498      5.920282
  H      -2.841262     -3.244319      6.072441
  H      -3.280154     -5.241841      8.345216
  H      -3.638458     -3.495242      8.247658
  H      -4.707730     -5.281789      6.321899
  H      -4.933494     -7.417926      7.162291
  H      -6.484605     -8.909288      8.436218
  H      -8.229774     -7.941544      9.897788
  H      -9.453828     -6.261870     10.948503
  H      -6.841794     -3.968087      8.886988
  N      -5.040799     -2.772065      4.962966
  H      -5.869959     -2.199058      4.725263
  H      -4.282544     -2.101831      5.124131
  H      -5.258960     -3.201841      5.889623
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.859324412085
  N      -3.254554     -3.861518      2.311610
  C      -2.709338     -4.865017      1.384898
  C      -2.370716     -6.120377      2.166220
  N      -3.533051     -6.481446      3.029250
  C      -4.655540     -7.076205      2.259781
  C      -5.930548     -6.974118      3.083273
  N      -5.954681     -5.698316      3.805316
  Mo     -4.262597     -4.620517      3.856858
  N      -3.043940     -5.169271      5.330308
  C      -2.412784     -6.486068      5.240470
  C      -3.135120     -7.326890      4.191598
  H      -2.469641     -7.026049      6.201644
  H      -1.338559     -6.391763      4.997042
  H      -4.057897     -7.740497      4.618077
  H      -2.507491     -8.167497      3.851601
  H      -6.793851     -7.064527      2.402286
  H      -5.998811     -7.832565      3.776063
  H      -4.751983     -6.505051      1.327269
  H      -4.427138     -8.123446      1.999179
  H      -1.794671     -4.503804      0.885898
  H      -3.430665     -5.093571      0.576692
  H      -1.522005     -5.922443      2.834477
  H      -2.103104     -6.958860      1.502146
  C      -3.299171     -0.709890      0.105776
  C      -3.028821     -2.169888      0.463912
  C      -3.862985     -2.687023      1.648983
  C      -5.358774     -3.022133      1.336308
  N      -6.346258     -2.084290      1.842756
  C      -6.550686     -0.847098      1.206857
  C      -6.889727     -0.771461     -0.154380
  C      -7.142049      0.472177     -0.730056
  C      -7.085817      1.647241      0.021488
  C      -6.753005      1.572564      1.381518
  S      -6.669533      2.994076      2.432530
  C      -6.467658      0.331238      1.962695
  C      -9.208218     -6.327906      5.861462
  C      -8.132144     -6.626062      4.814188
  C      -7.125522     -5.473686      4.701609
  C      -7.815382     -4.131324      4.389410
  N      -8.041686     -3.368048      5.614348
  C      -8.101141     -1.984867      5.553641
  C      -8.581663     -1.324494      4.399450
  C      -8.667575      0.068326      4.386714
  C      -8.270314      0.836787      5.477598
  C      -7.778697      0.185539      6.621872
  S      -7.218256      1.068793      8.050240
  C      -7.705677     -1.207853      6.661697
  C      -0.669222     -5.341202      7.814292
  C      -1.177985     -4.280035      6.836075
  C      -2.675453     -4.280842      6.450349
  C      -3.617547     -4.476593      7.678359
  N      -4.977810     -4.766710      7.166391
  C      -5.802607     -5.614477      7.971997
  C      -5.731455     -7.006391      7.834111
  C      -6.615337     -7.814688      8.550777
  C      -7.565422     -7.251189      9.399348
  C      -7.636245     -5.856118      9.541695
  S      -8.855706     -5.059412     10.535394
  C      -6.741022     -5.040009      8.831801
  H      -2.632800     -0.386977     -0.705950
  H      -3.119362     -0.054064      0.970660
  H      -4.333457     -0.547794     -0.224299
  H      -1.964952     -2.277245      0.728147
  H      -3.200127     -2.809166     -0.417552
  H      -3.880871     -1.879655      2.402674
  H      -5.572604     -3.191506      0.270113
  H      -5.549185     -4.003911      1.828407
  H      -6.233243     -1.947692      2.845766
  H      -6.968942     -1.681636     -0.749946
  H      -7.405826      0.528824     -1.787514
  H      -7.303840      2.608869     -0.443755
  H      -6.930744      3.910079      1.472110
  H      -6.185390      0.269887      3.018286
  H      -9.851972     -7.206857      6.001431
  H      -9.849383     -5.486357      5.566855
  H      -8.761376     -6.075150      6.835894
  H      -8.600385     -6.825513      3.837140
  H      -7.602453     -7.542504      5.113987
  H      -6.698825     -5.358186      5.713164
  H      -8.776999     -4.317948      3.878392
  H      -7.214501     -3.569891      3.658984
  H      -7.515550     -3.733736      6.406929
  H      -8.905236     -1.900063      3.533022
  H      -9.046719      0.568208      3.494373
  H      -8.335845      1.924067      5.438870
  H      -7.484594      2.306515      7.574781
  H      -7.311018     -1.707708      7.551406
  H      -0.869140     -6.368285      7.482238
  H      -1.109471     -5.220977      8.813301
  H       0.419316     -5.240605      7.926681
  H      -0.968025     -3.288254      7.267154
  H      -0.598580     -4.320010      5.900193
  H      -2.852818     -3.259952      6.080711
  H      -3.263060     -5.294026      8.326972
  H      -3.619285     -3.546318      8.266559
  H      -4.713351     -5.314209      6.324086
  H      -4.995199     -7.445253      7.156840
  H      -6.568391     -8.899839      8.445841
  H      -8.260717     -7.892422      9.942146
  H      -9.423610     -6.188771     11.016810
  H      -6.786775     -3.952289      8.919866
  N      -5.045391     -2.788801      4.966404
  H      -5.879345     -2.222598      4.734353
  H      -4.290036     -2.114696      5.125844
  H      -5.259472     -3.218932      5.893458
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.860939547838
  N      -3.254723     -3.861785      2.319056
  C      -2.706651     -4.858368      1.387049
  C      -2.369297     -6.118541      2.161599
  N      -3.532164     -6.483199      3.022339
  C      -4.657206     -7.070161      2.248672
  C      -5.932068     -6.973512      3.074211
  N      -5.955337     -5.700300      3.801523
  Mo     -4.262010     -4.626639      3.860076
  N      -3.039927     -5.184515      5.327509
  C      -2.409895     -6.501490      5.230171
  C      -3.136365     -7.335976      4.179462
  H      -2.465649     -7.045763      6.189048
  H      -1.336113     -6.407187      4.984937
  H      -4.060337     -7.746711      4.606071
  H      -2.513179     -8.178238      3.835406
  H      -6.795848     -7.061559      2.393403
  H      -5.999033     -7.834971      3.763290
  H      -4.754736     -6.488693      1.322719
  H      -4.430839     -8.114939      1.976734
  H      -1.790980     -4.492750      0.893088
  H      -3.425531     -5.082252      0.575300
  H      -1.520439     -5.924961      2.830807
  H      -2.102786     -6.953491      1.492631
  C      -3.287964     -0.690606      0.139912
  C      -3.013915     -2.150990      0.493601
  C      -3.857401     -2.679901      1.666806
  C      -5.350883     -3.011081      1.340888
  N      -6.339367     -2.072744      1.845780
  C      -6.547632     -0.837505      1.208099
  C      -6.886105     -0.764238     -0.153448
  C      -7.141324      0.478106     -0.730701
  C      -7.088777      1.654182      0.019565
  C      -6.756468      1.581811      1.379881
  S      -6.678132      3.004639      2.429511
  C      -6.467970      0.341954      1.962520
  C      -9.193403     -6.328140      5.878474
  C      -8.122160     -6.629339      4.827329
  C      -7.123807     -5.471668      4.698638
  C      -7.822883     -4.137066      4.371286
  N      -8.060088     -3.364217      5.588389
  C      -8.124133     -1.981984      5.520922
  C      -8.598120     -1.328320      4.359996
  C      -8.691927      0.063777      4.341815
  C      -8.309323      0.838387      5.433765
  C      -7.825559      0.193922      6.585057
  S      -7.287555      1.084942      8.017218
  C      -7.744403     -1.198924      6.630153
  C      -0.644229     -5.366827      7.788674
  C      -1.166691     -4.297912      6.826157
  C      -2.666579     -4.303827      6.450840
  C      -3.599331     -4.518189      7.681158
  N      -4.963549     -4.793895      7.173211
  C      -5.797023     -5.625497      7.985563
  C      -5.763244     -7.017707      7.837291
  C      -6.654697     -7.808732      8.563793
  C      -7.573537     -7.227885      9.434708
  C      -7.606296     -5.832478      9.588343
  S      -8.779909     -5.014650     10.619765
  C      -6.706638     -5.033526      8.864547
  H      -2.612115     -0.359280     -0.660504
  H      -3.124494     -0.038515      1.010853
  H      -4.318348     -0.532770     -0.203968
  H      -1.952505     -2.254456      0.769380
  H      -3.172067     -2.786415     -0.393108
  H      -3.879646     -1.880625      2.429014
  H      -5.552468     -3.168985      0.270764
  H      -5.550020     -3.993276      1.827542
  H      -6.228694     -1.935205      2.849026
  H      -6.963025     -1.675307     -0.747954
  H      -7.404604      0.532759     -1.788398
  H      -7.309409      2.614698     -0.446765
  H      -6.935973      3.919354      1.466943
  H      -6.185010      0.282523      3.018036
  H      -9.831780     -7.208894      6.030858
  H      -9.840409     -5.492195      5.580575
  H      -8.740897     -6.063936      6.847193
  H      -8.595040     -6.839700      3.854833
  H      -7.584659     -7.539912      5.131312
  H      -6.695945     -5.340753      5.708070
  H      -8.781185     -4.337279      3.858871
  H      -7.223693     -3.575745      3.639292
  H      -7.553310     -3.728246      6.393892
  H      -8.912190     -1.909018      3.493506
  H      -9.066162      0.558384      3.444515
  H      -8.380993      1.925122      5.390739
  H      -7.551093      2.319789      7.532783
  H      -7.360607     -1.693971      7.527153
  H      -0.836345     -6.391353      7.444602
  H      -1.081265     -5.262931      8.790957
  H       0.443856     -5.257731      7.897639
  H      -0.960787     -3.309960      7.267943
  H      -0.593533     -4.322634      5.885829
  H      -2.852992     -3.280401      6.092859
  H      -3.242414     -5.348923      8.311843
  H      -3.592469     -3.599750      8.287447
  H      -4.712468     -5.343207      6.327948
  H      -5.048888     -7.469962      7.145537
  H      -6.637148     -8.893918      8.450391
  H      -8.273564     -7.855598      9.987137
  H      -9.376434     -6.133566     11.090788
  H      -6.723822     -3.945474      8.959292
  N      -5.040835     -2.804361      4.979140
  H      -5.878827     -2.241559      4.752841
  H      -4.287186     -2.128048      5.137467
  H      -5.251210     -3.236750      5.906282
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.862432912372
  N      -3.255154     -3.860914      2.327894
  C      -2.705287     -4.850692      1.390075
  C      -2.368947     -6.115899      2.157111
  N      -3.531744     -6.484289      3.016161
  C      -4.659572     -7.063634      2.239046
  C      -5.934192     -6.971939      3.066710
  N      -5.956113     -5.701722      3.800010
  Mo     -4.261588     -4.632170      3.864908
  N      -3.034895     -5.199214      5.325158
  C      -2.405827     -6.516135      5.219765
  C      -3.136924     -7.344353      4.167657
  H      -2.459439     -7.064700      6.176340
  H      -1.332716     -6.421507      4.971799
  H      -4.061610     -7.752800      4.594948
  H      -2.518024     -8.187824      3.818860
  H      -6.798425     -7.056884      2.385978
  H      -6.000389     -7.836667      3.751687
  H      -4.758149     -6.472432      1.319418
  H      -4.435358     -8.105983      1.956322
  H      -1.788859     -4.481056      0.900527
  H      -3.422440     -5.069358      0.575315
  H      -1.519517     -5.927039      2.826805
  H      -2.103998     -6.947121      1.482900
  C      -3.284547     -0.672218      0.171667
  C      -3.003021     -2.131863      0.522454
  C      -3.853005     -2.672220      1.685542
  C      -5.344130     -2.999911      1.348326
  N      -6.332932     -2.060310      1.850952
  C      -6.543249     -0.827370      1.210074
  C      -6.877229     -0.757600     -0.152774
  C      -7.133052      0.483027     -0.733485
  C      -7.085783      1.660747      0.014558
  C      -6.757654      1.591845      1.376091
  S      -6.686626      3.016952      2.423137
  C      -6.468157      0.353879      1.962130
  C      -9.182397     -6.329336      5.892689
  C      -8.112895     -6.632138      4.840372
  C      -7.123093     -5.468943      4.697039
  C      -7.830434     -4.141975      4.354377
  N      -8.078930     -3.359381      5.563089
  C      -8.147080     -1.978113      5.488155
  C      -8.615054     -1.331556      4.320662
  C      -8.716398      0.059730      4.296386
  C      -8.347681      0.840856      5.388631
  C      -7.871086      0.203602      6.546723
  S      -7.353927      1.102842      7.981425
  C      -7.782177     -1.188625      6.597777
  C      -0.619534     -5.391304      7.765099
  C      -1.155465     -4.315310      6.817966
  C      -2.657644     -4.326858      6.452634
  C      -3.581200     -4.560815      7.684595
  N      -4.949296     -4.821723      7.180514
  C      -5.791114     -5.638056      7.998534
  C      -5.795630     -7.029270      7.837947
  C      -6.693440     -7.803931      8.574171
  C      -7.579167     -7.208024      9.468770
  C      -7.573088     -5.813641      9.635266
  S      -8.698494     -4.977751     10.705491
  C      -6.669973     -5.030797      8.898285
  H      -2.601992     -0.332352     -0.619400
  H      -3.136629     -0.022275      1.046985
  H      -4.312047     -0.521139     -0.183817
  H      -1.943557     -2.229265      0.807980
  H      -3.148616     -2.764721     -0.368219
  H      -3.879043     -1.880412      2.455465
  H      -5.534431     -3.147843      0.274865
  H      -5.550874     -3.982238      1.830606
  H      -6.224426     -1.920773      2.854268
  H      -6.950478     -1.670058     -0.745616
  H      -7.392876      0.534865     -1.792175
  H      -7.307284      2.619790     -0.454372
  H      -6.938134      3.929545      1.456882
  H      -6.187599      0.297087      3.018388
  H      -9.815356     -7.212233      6.054607
  H      -9.834820     -5.499127      5.590497
  H      -8.727523     -6.054878      6.857404
  H      -8.587955     -6.853807      3.871470
  H      -7.567568     -7.536403      5.149490
  H      -6.694575     -5.322284      5.704332
  H      -8.785059     -4.354839      3.839843
  H      -7.231977     -3.581275      3.621191
  H      -7.591656     -3.720801      6.381242
  H      -8.919744     -1.917537      3.454422
  H      -9.085909      0.548710      3.394110
  H      -8.425152      1.926972      5.340740
  H      -7.616111      2.334559      7.488363
  H      -7.408638     -1.678506      7.501775
  H      -0.803811     -6.413139      7.409226
  H      -1.053552     -5.303508      8.770254
  H       0.467951     -5.273629      7.871122
  H      -0.953701     -3.331173      7.270120
  H      -0.588452     -4.325067      5.873585
  H      -2.853381     -3.300948      6.106901
  H      -3.222303     -5.405117      8.296355
  H      -3.565991     -3.655085      8.309392
  H      -4.711593     -5.371871      6.332314
  H      -5.105047     -7.493202      7.129999
  H      -6.706037     -8.888095      8.450810
  H      -8.283056     -7.822961     10.030557
  H      -9.321240     -6.085635     11.168530
  H      -6.658374     -3.943407      9.001001
  N      -5.036412     -2.819695      4.994759
  H      -5.878348     -2.260342      4.774171
  H      -4.284791     -2.140963      5.152454
  H      -5.242893     -3.255147      5.921454
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.863753018873
  N      -3.254294     -3.859430      2.338166
  C      -2.703896     -4.842876      1.394389
  C      -2.369199     -6.113331      2.153446
  N      -3.531885     -6.484874      3.010893
  C      -4.662739     -7.056263      2.230814
  C      -5.937058     -6.968486      3.060419
  N      -5.956917     -5.701491      3.800016
  Mo     -4.260597     -4.636940      3.871106
  N      -3.029077     -5.213851      5.323564
  C      -2.401965     -6.531010      5.210160
  C      -3.138033     -7.352424      4.156587
  H      -2.453743     -7.083768      6.164448
  H      -1.329470     -6.436750      4.959403
  H      -4.063429     -7.758626      4.584548
  H      -2.523561     -8.197025      3.802730
  H      -6.801589     -7.049446      2.379495
  H      -6.003429     -7.836544      3.741096
  H      -4.761903     -6.456026      1.317137
  H      -4.441244     -8.096407      1.938093
  H      -1.786619     -4.470069      0.908821
  H      -3.419914     -5.055597      0.577004
  H      -1.518962     -5.929856      2.823496
  H      -2.106360     -6.940805      1.473815
  C      -3.274836     -0.656225      0.201963
  C      -2.990962     -2.115987      0.550216
  C      -3.847281     -2.664505      1.704729
  C      -5.336896     -2.987926      1.358587
  N      -6.325141     -2.046431      1.859492
  C      -6.538992     -0.816389      1.214764
  C      -6.874074     -0.751563     -0.148067
  C      -7.132864      0.486725     -0.732484
  C      -7.087675      1.666847      0.011890
  C      -6.758513      1.602807      1.373447
  S      -6.690708      3.031260      2.416111
  C      -6.465963      0.367315      1.963074
  C      -9.174714     -6.326643      5.904030
  C      -8.104666     -6.632267      4.853395
  C      -7.123711     -5.463753      4.695041
  C      -7.838390     -4.144761      4.335405
  N      -8.098686     -3.352167      5.535088
  C      -8.171490     -1.972019      5.451716
  C      -8.634905     -1.333664      4.277745
  C      -8.744744      0.056612      4.246395
  C      -8.389462      0.845238      5.337877
  C      -7.918517      0.216324      6.502637
  S      -7.421182      1.125075      7.938365
  C      -7.821044     -1.175100      6.560696
  C      -0.596291     -5.417135      7.744219
  C      -1.143917     -4.334257      6.811731
  C      -2.648143     -4.350297      6.455621
  C      -3.562909     -4.603249      7.688678
  N      -4.934729     -4.849372      7.188638
  C      -5.783571     -5.652327      8.011467
  C      -5.825873     -7.041110      7.836495
  C      -6.728117     -7.801380      8.582265
  C      -7.579457     -7.193818      9.501998
  C      -7.534956     -5.801905      9.683407
  S      -8.611113     -4.952357     10.793184
  C      -6.629943     -5.033106      8.934072
  H      -2.585685     -0.311035     -0.581034
  H      -3.138327     -0.008530      1.080803
  H      -4.299200     -0.507956     -0.163469
  H      -1.933437     -2.211059      0.843815
  H      -3.127606     -2.746107     -0.343805
  H      -3.875274     -1.879108      2.481205
  H      -5.517762     -3.127365      0.282504
  H      -5.550616     -3.970109      1.837454
  H      -6.216724     -1.903855      2.862552
  H      -6.946112     -1.666019     -0.737971
  H      -7.393465      0.534673     -1.791169
  H      -7.311757      2.623943     -0.459786
  H      -6.939403      3.940722      1.446175
  H      -6.184198      0.314085      3.019145
  H      -9.802241     -7.211598      6.075321
  H      -9.832260     -5.503002      5.594883
  H      -8.719824     -6.040592      6.865223
  H      -8.579830     -6.867288      3.887707
  H      -7.551595     -7.529199      5.170325
  H      -6.695356     -5.299659      5.700076
  H      -8.788973     -4.369856      3.818287
  H      -7.239741     -3.585766      3.601045
  H      -7.629657     -3.709750      6.364971
  H      -8.930150     -1.925644      3.412374
  H      -9.110586      0.539029      3.339144
  H      -8.473439      1.930594      5.284335
  H      -7.684445      2.353043      7.436594
  H      -7.456586     -1.658900      7.471608
  H      -0.774165     -6.436062      7.377129
  H      -1.027369     -5.344199      8.751859
  H       0.490648     -5.292317      7.847690
  H      -0.945322     -3.354002      7.273672
  H      -0.582721     -4.330338      5.863784
  H      -2.852193     -3.321947      6.122181
  H      -3.202643     -5.460697      8.281496
  H      -3.539469     -3.710355      8.331328
  H      -4.709880     -5.399463      6.337142
  H      -5.160645     -7.514047      7.110419
  H      -6.770599     -8.883405      8.447338
  H      -8.285815     -7.797573     10.072724
  H      -9.257777     -6.049401     11.249177
  H      -6.589459     -3.947455      9.047034
  N      -5.030991     -2.834305      5.012875
  H      -5.876767     -2.277935      4.797903
  H      -4.281377     -2.153327      5.170403
  H      -5.233691     -3.273567      5.939000
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.865039442469
  N      -3.253352     -3.856914      2.349529
  C      -2.702128     -4.833711      1.399698
  C      -2.369385     -6.109562      2.150433
  N      -3.532302     -6.484526      3.005541
  C      -4.665879     -7.047488      2.221875
  C      -5.940182     -6.963944      3.053019
  N      -5.958049     -5.700667      3.799590
  Mo     -4.260188     -4.641127      3.877635
  N      -3.023787     -5.228275      5.321860
  C      -2.399124     -6.545789      5.200585
  C      -3.140073     -7.359930      4.145236
  H      -2.449513     -7.102799      6.152526
  H      -1.327126     -6.452223      4.947389
  H      -4.066413     -7.763733      4.573501
  H      -2.530216     -8.205707      3.786227
  H      -6.804822     -7.040548      2.371636
  H      -6.006941     -7.835601      3.729023
  H      -4.765154     -6.437927      1.314423
  H      -4.447003     -8.085218      1.918887
  H      -1.783795     -4.457703      0.918611
  H      -3.416670     -5.040148      0.579361
  H      -1.518633     -5.931751      2.821225
  H      -2.108352     -6.933059      1.465285
  C      -3.268385     -0.638248      0.233855
  C      -2.979169     -2.097471      0.579793
  C      -3.841263     -2.655463      1.725264
  C      -5.328955     -2.974478      1.369064
  N      -6.316687     -2.030582      1.867046
  C      -6.533844     -0.804000      1.217465
  C      -6.864425     -0.744892     -0.146718
  C      -7.126094      0.490518     -0.735979
  C      -7.088659      1.673113      0.004899
  C      -6.764057      1.614645      1.367838
  S      -6.707148      3.046495      2.406486
  C      -6.468284      0.382284      1.962235
  C      -9.160898     -6.328393      5.923396
  C      -8.093410     -6.634388      4.870452
  C      -7.123778     -5.459345      4.694298
  C      -7.848322     -4.149592      4.319117
  N      -8.117845     -3.346767      5.509574
  C      -8.194956     -1.967776      5.417202
  C      -8.655248     -1.338409      4.237057
  C      -8.771151      0.050874      4.196827
  C      -8.426060      0.847825      5.285703
  C      -7.959679      0.228026      6.456952
  S      -7.477665      1.147279      7.891254
  C      -7.855598     -1.162602      6.523678
  C      -0.574010     -5.443389      7.722760
  C      -1.133566     -4.353300      6.805906
  C      -2.639808     -4.374284      6.459130
  C      -3.545539     -4.648155      7.692525
  N      -4.921211     -4.878309      7.196420
  C      -5.778225     -5.666472      8.023443
  C      -5.863458     -7.050903      7.831060
  C      -6.771476     -7.795775      8.585263
  C      -7.584857     -7.177442      9.531634
  C      -7.496789     -5.789935      9.730645
  S      -8.519116     -4.927949     10.881169
  C      -6.588368     -5.036033      8.970592
  H      -2.573527     -0.286477     -0.541121
  H      -3.144486      0.007619      1.115914
  H      -4.289887     -0.494844     -0.141463
  H      -1.923574     -2.188281      0.881711
  H      -3.105555     -2.725060     -0.317497
  H      -3.871909     -1.876895      2.508583
  H      -5.499375     -3.105535      0.290357
  H      -5.550235     -3.956396      1.844480
  H      -6.209321     -1.884140      2.869871
  H      -6.930996     -1.661479     -0.733945
  H      -7.383171      0.534042     -1.795718
  H      -7.315401      2.627752     -0.470463
  H      -6.951513      3.952279      1.432010
  H      -6.189861      0.333050      3.019306
  H      -9.781402     -7.216206      6.104946
  H      -9.825503     -5.511765      5.610591
  H      -8.703236     -6.031764      6.880201
  H      -8.571304     -6.883097      3.909545
  H      -7.529963     -7.522993      5.192764
  H      -6.693581     -5.276850      5.695821
  H      -8.796072     -4.388328      3.802517
  H      -7.252439     -3.592168      3.581285
  H      -7.666102     -3.700250      6.350042
  H      -8.942988     -1.936956      3.373748
  H      -9.134156      0.526068      3.284661
  H      -8.514700      1.932424      5.225112
  H      -7.741248      2.371203      7.379851
  H      -7.498987     -1.639612      7.441165
  H      -0.745515     -6.458955      7.343700
  H      -1.001981     -5.386157      8.732775
  H       0.512309     -5.311393      7.823837
  H      -0.938245     -3.377330      7.278249
  H      -0.578384     -4.334957      5.854540
  H      -2.852679     -3.343500      6.139042
  H      -3.184250     -5.519672      8.264241
  H      -3.513425     -3.769836      8.354435
  H      -4.710275     -5.428523      6.342015
  H      -5.226657     -7.532098      7.085098
  H      -6.847832     -8.874117      8.436535
  H      -8.294804     -7.769170     10.110427
  H      -9.192610     -6.011978     11.329421
  H      -6.515060     -3.953523      9.096261
  N      -5.026552     -2.848891      5.031605
  H      -5.876475     -2.295942      4.822072
  H      -4.279471     -2.165230      5.189388
  H      -5.225318     -3.292533      5.956677
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.866177292352
  N      -3.252251     -3.855702      2.360076
  C      -2.697553     -4.826667      1.406703
  C      -2.366679     -6.106227      2.151572
  N      -3.530992     -6.484367      3.002683
  C      -4.665362     -7.040730      2.213911
  C      -5.941812     -6.960958      3.043130
  N      -5.959573     -5.701241      3.796110
  Mo     -4.261245     -4.645079      3.882931
  N      -3.021124     -5.238809      5.321215
  C      -2.397795     -6.556379      5.195234
  C      -3.141608     -7.365499      4.138457
  H      -2.447369     -7.116079      6.145708
  H      -1.326062     -6.463125      4.940695
  H      -4.069223     -7.766885      4.566299
  H      -2.535237     -8.212551      3.776508
  H      -6.804750     -7.033464      2.359035
  H      -6.010809     -7.835826      3.714743
  H      -4.762822     -6.423284      1.311623
  H      -4.447775     -8.076265      1.902649
  H      -1.777728     -4.447284      0.931099
  H      -3.408944     -5.028809      0.582523
  H      -1.516793     -5.932234      2.824351
  H      -2.105328     -6.926546      1.462706
  C      -3.259873     -0.626027      0.259112
  C      -2.966128     -2.084149      0.605660
  C      -3.835382     -2.649558      1.741864
  C      -5.320620     -2.965575      1.374414
  N      -6.308366     -2.018655      1.866980
  C      -6.529510     -0.797435      1.209404
  C      -6.857082     -0.747712     -0.155902
  C      -7.122423      0.483207     -0.752956
  C      -7.091730      1.670251     -0.018870
  C      -6.769890      1.621026      1.345143
  S      -6.721959      3.059044      2.375734
  C      -6.470356      0.393420      1.947291
  C      -9.170357     -6.322802      5.907169
  C      -8.095037     -6.631956      4.863592
  C      -7.129188     -5.454833      4.683393
  C      -7.854744     -4.148721      4.297015
  N      -8.133359     -3.345445      5.484653
  C      -8.211721     -1.966760      5.396855
  C      -8.666883     -1.333340      4.216820
  C      -8.786793      0.055527      4.182361
  C      -8.451381      0.848700      5.277253
  C      -7.991418      0.224878      6.448758
  S      -7.524480      1.138574      7.891635
  C      -7.883220     -1.165765      6.509649
  C      -0.555623     -5.456242      7.704274
  C      -1.127736     -4.362308      6.799830
  C      -2.635732     -4.391049      6.461743
  C      -3.532326     -4.683844      7.695504
  N      -4.910950     -4.902567      7.203995
  C      -5.773032     -5.676510      8.037708
  C      -5.895531     -7.056294      7.833230
  C      -6.804401     -7.787515      8.599678
  C      -7.580515     -7.160419      9.571247
  C      -7.454631     -5.777520      9.782580
  S      -8.424108     -4.906142     10.971633
  C      -6.547622     -5.036634      9.008210
  H      -2.558367     -0.269199     -0.507546
  H      -3.149439      0.019482      1.143254
  H      -4.277832     -0.487768     -0.127590
  H      -1.912945     -2.170376      0.917361
  H      -3.081155     -2.710691     -0.293891
  H      -3.870239     -1.876369      2.530397
  H      -5.479477     -3.090619      0.293393
  H      -5.549455     -3.946498      1.847807
  H      -6.202148     -1.865850      2.869213
  H      -6.918906     -1.667919     -0.737955
  H      -7.377252      0.519494     -1.813530
  H      -7.321565      2.621142     -0.500253
  H      -6.965281      3.958364      1.395005
  H      -6.193629      0.351023      3.005056
  H      -9.789527     -7.211109      6.090782
  H      -9.835195     -5.510205      5.584269
  H      -8.719716     -6.018651      6.864686
  H      -8.566420     -6.889106      3.901666
  H      -7.529305     -7.515852      5.194775
  H      -6.703417     -5.261301      5.685156
  H      -8.798652     -4.392658      3.775447
  H      -7.256247     -3.590315      3.562074
  H      -7.701089     -3.703795      6.332694
  H      -8.947667     -1.928866      3.349191
  H      -9.145957      0.533727      3.270239
  H      -8.543068      1.933288      5.221015
  H      -7.786006      2.364285      7.383409
  H      -7.535976     -1.646499      7.428954
  H      -0.719913     -6.469525      7.316135
  H      -0.980737     -5.412176      8.716218
  H       0.529881     -5.315924      7.803056
  H      -0.936799     -3.389182      7.279844
  H      -0.578262     -4.331726      5.845412
  H      -2.858575     -3.359189      6.152240
  H      -3.168671     -5.566861      8.248138
  H      -3.493728     -3.818574      8.373983
  H      -4.712324     -5.454580      6.347633
  H      -5.286095     -7.544361      7.069027
  H      -6.909986     -8.862051      8.441508
  H      -8.289959     -7.741669     10.161190
  H      -9.116900     -5.978121     11.419555
  H      -6.445976     -3.957473      9.142622
  N      -5.027779     -2.862342      5.045148
  H      -5.882935     -2.314959      4.839185
  H      -4.284902     -2.174036      5.202448
  H      -5.222275     -3.309363      5.969957
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.867420350235
  N      -3.249541     -3.852328      2.372412
  C      -2.691845     -4.815824      1.413647
  C      -2.364109     -6.100851      2.150277
  N      -3.530104     -6.482828      2.996770
  C      -4.665873     -7.030130      2.202259
  C      -5.943524     -6.955308      3.031100
  N      -5.960605     -5.699902      3.791697
  Mo     -4.261122     -4.648457      3.888203
  N      -3.017291     -5.252034      5.318980
  C      -2.396451     -6.569983      5.186054
  C      -3.144405     -7.371784      4.127007
  H      -2.445251     -7.133871      6.134190
  H      -1.324974     -6.477511      4.930016
  H      -4.073738     -7.769909      4.554269
  H      -2.542943     -8.220508      3.760738
  H      -6.805593     -7.023500      2.345395
  H      -6.013404     -7.833950      3.697728
  H      -4.761923     -6.402734      1.306727
  H      -4.450276     -8.062783      1.880293
  H      -1.770085     -4.432737      0.944743
  H      -3.399831     -5.011417      0.584930
  H      -1.514898     -5.932665      2.825233
  H      -2.103230     -6.917007      1.456265
  C      -3.244634     -0.605419      0.295606
  C      -2.947398     -2.063257      0.640027
  C      -3.825966     -2.639005      1.763610
  C      -5.308337     -2.949832      1.381365
  N      -6.296917     -2.000049      1.868142
  C      -6.527304     -0.785415      1.202508
  C      -6.847571     -0.746091     -0.164914
  C      -7.123467      0.478924     -0.769401
  C      -7.111324      1.669692     -0.040792
  C      -6.797380      1.630524      1.325451
  S      -6.774135      3.073514      2.350012
  C      -6.486783      0.409447      1.934988
  C      -9.149371     -6.335178      5.930273
  C      -8.082161     -6.637999      4.876486
  C      -7.128359     -5.453864      4.681551
  C      -7.865463     -4.155758      4.287136
  N      -8.146904     -3.344902      5.468210
  C      -8.225848     -1.966842      5.375659
  C      -8.676409     -1.338075      4.191316
  C      -8.795194      0.050462      4.150283
  C      -8.464695      0.848409      5.243381
  C      -8.011132      0.229324      6.419671
  S      -7.552885      1.148578      7.861896
  C      -7.902906     -1.161131      6.486733
  C      -0.537102     -5.479420      7.683566
  C      -1.121648     -4.378539      6.795637
  C      -2.631220     -4.414429      6.465786
  C      -3.519047     -4.731868      7.697586
  N      -4.901267     -4.932595      7.209088
  C      -5.774937     -5.686287      8.047071
  C      -5.950320     -7.057229      7.822936
  C      -6.869074     -7.769113      8.595600
  C      -7.601463     -7.131885      9.593921
  C      -7.421585     -5.758081      9.825139
  S      -8.328301     -4.875814     11.054864
  C      -6.507053     -5.035556      9.042797
  H      -2.534639     -0.241841     -0.460019
  H      -3.149760      0.037656      1.183361
  H      -4.257789     -0.471121     -0.104724
  H      -1.897433     -2.145900      0.963523
  H      -3.049244     -2.686475     -0.263411
  H      -3.865571     -1.873877      2.559845
  H      -5.452702     -3.066331      0.297555
  H      -5.547144     -3.930080      1.850841
  H      -6.192449     -1.840029      2.869720
  H      -6.895920     -1.669599     -0.742953
  H      -7.372392      0.507263     -1.831633
  H      -7.349757      2.615503     -0.527983
  H      -7.021495      3.965540      1.363616
  H      -6.216188      0.374511      2.994495
  H      -9.761361     -7.227007      6.120680
  H      -9.822144     -5.526733      5.613268
  H      -8.690847     -6.028313      6.883824
  H      -8.560829     -6.902240      3.920059
  H      -7.504746     -7.515688      5.203951
  H      -6.698542     -5.246653      5.679504
  H      -8.809067     -4.411747      3.770364
  H      -7.273722     -3.597511      3.546552
  H      -7.733497     -3.703206      6.324701
  H      -8.953483     -1.937248      3.325025
  H      -9.150490      0.524798      3.234601
  H      -8.555712      1.932789      5.182001
  H      -7.808942      2.372463      7.346458
  H      -7.563533     -1.638091      7.410656
  H      -0.693699     -6.488727      7.282227
  H      -0.959917     -5.452708      8.697149
  H       0.547393     -5.330832      7.781477
  H      -0.935402     -3.410188      7.287088
  H      -0.577792     -4.332020      5.838589
  H      -2.864488     -3.380618      6.171041
  H      -3.155223     -5.630496      8.224820
  H      -3.471591     -3.885019      8.398075
  H      -4.718904     -5.486611      6.351520
  H      -5.373450     -7.553125      7.038725
  H      -7.016185     -8.836345      8.421849
  H      -8.317584     -7.698011     10.190503
  H      -9.053407     -5.929093     11.496091
  H      -6.365952     -3.962696      9.191127
  N      -5.025139     -2.876215      5.059971
  H      -5.884795     -2.333804      4.857120
  H      -4.286226     -2.183945      5.218399
  H      -5.216471     -3.327709      5.983219
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.868408056897
  N      -3.247095     -3.850726      2.382507
  C      -2.686909     -4.808229      1.419422
  C      -2.361463     -6.097588      2.149384
  N      -3.528505     -6.482685      2.992541
  C      -4.665373     -7.023302      2.193579
  C      -5.944704     -6.951760      3.021074
  N      -5.961423     -5.699758      3.787936
  Mo     -4.261072     -4.652165      3.893014
  N      -3.013269     -5.262926      5.317199
  C      -2.394002     -6.581121      5.179036
  C      -3.145073     -7.377563      4.118449
  H      -2.441672     -7.148206      6.125399
  H      -1.322829     -6.489008      4.921502
  H      -4.075523     -7.773232      4.545628
  H      -2.547357     -8.227486      3.748791
  H      -6.805323     -7.015966      2.333086
  H      -6.016529     -7.833416      3.683501
  H      -4.759846     -6.388446      1.303150
  H      -4.451406     -8.053752      1.863631
  H      -1.763639     -4.422185      0.955893
  H      -3.392133     -4.998575      0.587106
  H      -1.512644     -5.933893      2.825800
  H      -2.100971     -6.910368      1.451249
  C      -3.238542     -0.590724      0.323811
  C      -2.934853     -2.047458      0.667026
  C      -3.818969     -2.632154      1.781262
  C      -5.298801     -2.939502      1.388281
  N      -6.286283     -1.986009      1.870008
  C      -6.522620     -0.778225      1.194735
  C      -6.836053     -0.750573     -0.174619
  C      -7.117693      0.468295     -0.788879
  C      -7.118204      1.664067     -0.068451
  C      -6.810794      1.636519      1.299594
  S      -6.803553      3.086549      2.314433
  C      -6.494126      0.422083      1.919012
  C      -9.151923     -6.332618      5.921803
  C      -8.081749     -6.636052      4.871649
  C      -7.131919     -5.449915      4.672435
  C      -7.871631     -4.155597      4.268933
  N      -8.161067     -3.343838      5.447018
  C      -8.240814     -1.965913      5.358273
  C      -8.681934     -1.333631      4.172181
  C      -8.803147      0.054653      4.135183
  C      -8.485001      0.849401      5.234473
  C      -8.042410      0.226796      6.412945
  S      -7.602989      1.141197      7.864160
  C      -7.931553     -1.163737      6.475802
  C      -0.521022     -5.496085      7.666994
  C      -1.115792     -4.390564      6.791643
  C      -2.626655     -4.432917      6.468751
  C      -3.506577     -4.770024      7.698991
  N      -4.891582     -4.957326      7.214706
  C      -5.771805     -5.694278      8.059468
  C      -5.989585     -7.057006      7.822761
  C      -6.911564     -7.753356      8.605609
  C      -7.603829     -7.109488      9.628013
  C      -7.380075     -5.744416      9.872922
  S      -8.228129     -4.856285     11.140099
  C      -6.464633     -5.036324      9.078646
  H      -2.523722     -0.220604     -0.424049
  H      -3.156329      0.051041      1.213802
  H      -4.248640     -0.462022     -0.086080
  H      -1.887176     -2.125011      0.999194
  H      -3.025748     -2.668635     -0.238964
  H      -3.862316     -1.873300      2.583378
  H      -5.431547     -3.050243      0.302520
  H      -5.545165     -3.918666      1.855937
  H      -6.181147     -1.818363      2.870411
  H      -6.874897     -1.678204     -0.746672
  H      -7.361253      0.487584     -1.852554
  H      -7.361153      2.604709     -0.563342
  H      -7.053944      3.969875      1.321001
  H      -6.228051      0.396150      2.979925
  H      -9.762533     -7.224970      6.114057
  H      -9.825629     -5.526604      5.600460
  H      -8.695676     -6.022181      6.875086
  H      -8.557997     -6.905702      3.915511
  H      -7.501102     -7.510152      5.202929
  H      -6.704700     -5.232971      5.669928
  H      -8.811724     -4.417418      3.748314
  H      -7.278677     -3.595906      3.530332
  H      -7.768724     -3.707618      6.310816
  H      -8.949938     -1.930268      3.301310
  H      -9.151313      0.531601      3.218130
  H      -8.578035      1.933789      5.176261
  H      -7.853967      2.366714      7.350097
  H      -7.604177     -1.643733      7.402487
  H      -0.671394     -6.502323      7.255790
  H      -0.941870     -5.482605      8.681707
  H       0.562573     -5.340642      7.764165
  H      -0.933320     -3.425787      7.291493
  H      -0.576769     -4.331999      5.832497
  H      -2.869001     -3.398012      6.185561
  H      -3.141918     -5.680613      8.205072
  H      -3.452347     -3.938433      8.416798
  H      -4.722964     -5.513519      6.355968
  H      -5.441749     -7.558569      7.021571
  H      -7.091856     -8.813777      8.421746
  H      -8.321057     -7.663836     10.234272
  H      -8.975659     -5.893724     11.581493
  H      -6.291007     -3.969728      9.237064
  N      -5.024209     -2.889307      5.072650
  H      -5.888217     -2.352934      4.871683
  H      -4.289908     -2.192250      5.231527
  H      -5.212219     -3.344135      5.995166
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.869323885901
  N      -3.242142     -3.848933      2.393439
  C      -2.679602     -4.800262      1.425933
  C      -2.357590     -6.094406      2.148814
  N      -3.526483     -6.482278      2.987637
  C      -4.664451     -7.014723      2.183396
  C      -5.945518     -6.946246      3.009382
  N      -5.961547     -5.698156      3.783413
  Mo     -4.259441     -4.655437      3.897719
  N      -3.008369     -5.274881      5.315243
  C      -2.392445     -6.594101      5.171860
  C      -3.147022     -7.383816      4.109135
  H      -2.440349     -7.164768      6.116104
  H      -1.321275     -6.503716      4.913542
  H      -4.079360     -7.775801      4.535741
  H      -2.554063     -8.235644      3.736147
  H      -6.804616     -7.005706      2.319027
  H      -6.019604     -7.831246      3.667094
  H      -4.756611     -6.371797      1.298501
  H      -4.452701     -8.042834      1.844882
  H      -1.754348     -4.411587      0.968488
  H      -3.381670     -4.984571      0.589573
  H      -1.509429     -5.936053      2.827222
  H      -2.097608     -6.903682      1.446391
  C      -3.223766     -0.574309      0.356393
  C      -2.916908     -2.030898      0.697134
  C      -3.808468     -2.624388      1.800453
  C      -5.285924     -2.927026      1.395618
  N      -6.272407     -1.969402      1.871730
  C      -6.519954     -0.771037      1.184917
  C      -6.827635     -0.758576     -0.186053
  C      -7.121267      0.451734     -0.811620
  C      -7.139848      1.653337     -0.101220
  C      -6.838458      1.640716      1.268458
  S      -6.854352      3.098828      2.271619
  C      -6.509522      0.435528      1.899244
  C      -9.151295     -6.336569      5.915259
  C      -8.080065     -6.635656      4.865079
  C      -7.134418     -5.446753      4.664478
  C      -7.876971     -4.154908      4.255582
  N      -8.171006     -3.342088      5.431284
  C      -8.251538     -1.964277      5.346575
  C      -8.683294     -1.328434      4.158801
  C      -8.805878      0.059695      4.125302
  C      -8.498901      0.851418      5.230115
  C      -8.067299      0.225294      6.410674
  S      -7.645400      1.134963      7.870162
  C      -7.954833     -1.165304      6.469867
  C      -0.505097     -5.516318      7.650912
  C      -1.109011     -4.405457      6.788534
  C      -2.621042     -4.453185      6.472081
  C      -3.493673     -4.810069      7.699713
  N      -4.881429     -4.982858      7.219105
  C      -5.770261     -5.699980      8.070099
  C      -6.034934     -7.052001      7.820059
  C      -6.963722     -7.730172      8.610617
  C      -7.614670     -7.079810      9.655770
  C      -7.341427     -5.726485      9.915663
  S      -8.127772     -4.833482     11.218764
  C      -6.421968     -5.035030      9.111705
  H      -2.502500     -0.198094     -0.382235
  H      -3.154159      0.064871      1.249375
  H      -4.229794     -0.448626     -0.064199
  H      -1.872116     -2.105621      1.039063
  H      -2.996785     -2.648873     -0.212095
  H      -3.855546     -1.872569      2.609040
  H      -5.406024     -3.031873      0.308042
  H      -5.541275     -3.904923      1.861444
  H      -6.165559     -1.792076      2.870550
  H      -6.852863     -1.691133     -0.750738
  H      -7.360057      0.459323     -1.876552
  H      -7.392092      2.586797     -0.605009
  H      -7.114585      3.970528      1.270446
  H      -6.248110      0.421099      2.961447
  H      -9.760437     -7.230288      6.105919
  H      -9.826369     -5.531185      5.595013
  H      -8.695352     -6.027849      6.869405
  H      -8.555554     -6.906728      3.908946
  H      -7.495419     -7.507489      5.195274
  H      -6.708978     -5.223218      5.661912
  H      -8.814914     -4.421252      3.733054
  H      -7.284270     -3.593919      3.517738
  H      -7.800819     -3.711751      6.301698
  H      -8.943203     -1.922566      3.283800
  H      -9.147110      0.539195      3.206947
  H      -8.593257      1.935878      5.174715
  H      -7.890101      2.362149      7.356980
  H      -7.639065     -1.647903      7.399092
  H      -0.649604     -6.519045      7.229182
  H      -0.924444     -5.516455      8.666415
  H       0.577616     -5.354753      7.748171
  H      -0.929742     -3.444725      7.297313
  H      -0.574497     -4.334794      5.827649
  H      -2.871812     -3.417181      6.200805
  H      -3.129005     -5.732693      8.183991
  H      -3.432579     -3.994753      8.435081
  H      -4.728359     -5.541969      6.360038
  H      -5.516523     -7.559646      7.003256
  H      -7.180991     -8.781677      8.415711
  H      -8.335998     -7.620254     10.269754
  H      -8.903035     -5.851495     11.657616
  H      -6.211651     -3.976908      9.281726
  N      -5.020654     -2.901502      5.084165
  H      -5.889137     -2.371323      4.883827
  H      -4.291363     -2.199403      5.243956
  H      -5.206058     -3.359827      6.005713
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.870097408618
  N      -3.236727     -3.847138      2.403677
  C      -2.672853     -4.792618      1.431455
  C      -2.353966     -6.091532      2.147083
  N      -3.524117     -6.482234      2.982442
  C      -4.663234     -7.007470      2.173928
  C      -5.945805     -6.941406      2.998602
  N      -5.961148     -5.696877      3.779258
  Mo     -4.257276     -4.658854      3.902421
  N      -3.002765     -5.286886      5.313128
  C      -2.389286     -6.606641      5.163953
  C      -3.147228     -7.390098      4.099323
  H      -2.436512     -7.181119      6.105934
  H      -1.318327     -6.517134      4.904342
  H      -4.080837     -7.779316      4.525803
  H      -2.558382     -8.243164      3.722631
  H      -6.803440     -6.996251      2.306040
  H      -6.022221     -7.829485      3.651858
  H      -4.753444     -6.357716      1.293805
  H      -4.453650     -8.033554      1.828063
  H      -1.745931     -4.401741      0.979204
  H      -3.372570     -4.970827      0.591792
  H      -1.506093     -5.938424      2.826945
  H      -2.094783     -6.897255      1.440269
  C      -3.215689     -0.558645      0.387038
  C      -2.902887     -2.014731      0.724375
  C      -3.798849     -2.617282      1.818786
  C      -5.274169     -2.916010      1.404928
  N      -6.258253     -1.953719      1.876222
  C      -6.515690     -0.765238      1.176929
  C      -6.816951     -0.768959     -0.195619
  C      -7.120656      0.432192     -0.833942
  C      -7.155784      1.640163     -0.135180
  C      -6.860614      1.643667      1.235949
  S      -6.897145      3.110844      2.225270
  C      -6.521383      0.448300      1.879660
  C      -9.155449     -6.333894      5.902259
  C      -8.082664     -6.631449      4.853657
  C      -7.137446     -5.442304      4.654473
  C      -7.879443     -4.151423      4.239414
  N      -8.180738     -3.339279      5.413184
  C      -8.262993     -1.961613      5.334437
  C      -8.681536     -1.320460      4.144688
  C      -8.807453      0.067421      4.117049
  C      -8.517126      0.854180      5.230020
  C      -8.100211      0.222690      6.412926
  S      -7.702984      1.125170      7.883855
  C      -7.984511     -1.167894      6.466105
  C      -0.490681     -5.538423      7.636799
  C      -1.101477     -4.422167      6.786176
  C      -2.614490     -4.473356      6.475128
  C      -3.481149     -4.847118      7.700032
  N      -4.871430     -5.007010      7.223564
  C      -5.767039     -5.705387      8.081804
  C      -6.076293     -7.045968      7.821102
  C      -7.009496     -7.706694      8.621041
  C      -7.619254     -7.051687      9.687904
  C      -7.299090     -5.711083      9.960116
  S      -8.024427     -4.815961     11.296887
  C      -6.377854     -5.035350      9.145005
  H      -2.491008     -0.175396     -0.344598
  H      -3.156557      0.077777      1.282773
  H      -4.219206     -0.437139     -0.040818
  H      -1.860197     -2.085530      1.073560
  H      -2.973337     -2.629539     -0.187768
  H      -3.848766     -1.871950      2.633278
  H      -5.383742     -3.016249      0.315983
  H      -5.536884     -3.892550      1.869851
  H      -6.148096     -1.766508      2.872987
  H      -6.829491     -1.706824     -0.751772
  H      -7.354270      0.427189     -1.900038
  H      -7.415649      2.566005     -0.649023
  H      -7.168435      3.969416      1.215720
  H      -6.264673      0.446608      2.943070
  H      -9.766220     -7.227129      6.089953
  H      -9.828848     -5.526816      5.582631
  H      -8.699876     -6.028920      6.857695
  H      -8.556760     -6.901793      3.896628
  H      -7.497451     -7.503068      5.183162
  H      -6.715258     -5.213669      5.652648
  H      -8.813773     -4.420298      3.711414
  H      -7.283681     -3.588817      3.505201
  H      -7.834091     -3.716274      6.289775
  H      -8.929114     -1.910657      3.263483
  H      -9.138932      0.550888      3.197202
  H      -8.614369      1.938634      5.179359
  H      -7.942601      2.354617      7.373698
  H      -7.683239     -1.654685      7.397904
  H      -0.630753     -6.537626      7.205346
  H      -0.908938     -5.550598      8.652723
  H       0.591308     -5.372409      7.734573
  H      -0.924231     -3.465415      7.303115
  H      -0.570784     -4.341094      5.823998
  H      -2.871892     -3.436261      6.214571
  H      -3.116786     -5.779767      8.165430
  H      -3.414148     -4.046206      8.450253
  H      -4.732941     -5.568654      6.364078
  H      -5.587362     -7.558839      6.989534
  H      -7.261816     -8.748619      8.417105
  H      -8.342914     -7.578966     10.310558
  H      -8.824489     -5.814750     11.735347
  H      -6.132651     -3.986446      9.324984
  N      -5.016611     -2.913746      5.095982
  H      -5.889132     -2.389959      4.895855
  H      -4.292463     -2.206616      5.257004
  H      -5.199777     -3.375248      6.016583
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.870751952881
  N      -3.229923     -3.845349      2.414408
  C      -2.665322     -4.785403      1.437694
  C      -2.349933     -6.088953      2.146171
  N      -3.521582     -6.482135      2.977810
  C      -4.661629     -7.000180      2.165126
  C      -5.945757     -6.935894      2.988170
  N      -5.960510     -5.694812      3.775113
  Mo     -4.254350     -4.661984      3.907458
  N      -2.997172     -5.298959      5.311809
  C      -2.386119     -6.619079      5.156677
  C      -3.147468     -7.396189      4.090217
  H      -2.432414     -7.197480      6.096288
  H      -1.315419     -6.530346      4.895609
  H      -4.082367     -7.782669      4.516531
  H      -2.562642     -8.250421      3.709877
  H      -6.801795     -6.986036      2.293297
  H      -6.024849     -7.826863      3.637165
  H      -4.749532     -6.344328      1.289260
  H      -4.454312     -8.024495      1.812751
  H      -1.736692     -4.392873      0.990286
  H      -3.362991     -4.957441      0.595029
  H      -1.502470     -5.941209      2.827654
  H      -2.091518     -6.891200      1.435107
  C      -3.203633     -0.544615      0.416658
  C      -2.887395     -2.000760      0.750455
  C      -3.787905     -2.610677      1.836719
  C      -5.261563     -2.905325      1.415118
  N      -6.242918     -1.938026      1.881647
  C      -6.512248     -0.760679      1.169218
  C      -6.811150     -0.782199     -0.203793
  C      -7.127205      0.408706     -0.855214
  C      -7.177205      1.623520     -0.169447
  C      -6.884466      1.644675      1.202105
  S      -6.939370      3.121612      2.175943
  C      -6.532788      0.460191      1.858969
  C      -9.164993     -6.329920      5.881710
  C      -8.088733     -6.625472      4.836397
  C      -7.141410     -5.437185      4.643065
  C      -7.879813     -4.145122      4.222812
  N      -8.188596     -3.334464      5.395103
  C      -8.272967     -1.956995      5.323372
  C      -8.677593     -1.309479      4.132125
  C      -8.807613      0.078103      4.111601
  C      -8.535135      0.858827      5.233406
  C      -8.133307      0.220910      6.418058
  S      -7.761840      1.114864      7.900985
  C      -8.013840     -1.169559      6.464018
  C      -0.477705     -5.560699      7.625580
  C      -1.093858     -4.439610      6.785076
  C      -2.607676     -4.493051      6.478463
  C      -3.469520     -4.881012      7.700539
  N      -4.862006     -5.029769      7.228089
  C      -5.763115     -5.710287      8.093556
  C      -6.116742     -7.037717      7.822122
  C      -7.052754     -7.681994      8.632014
  C      -7.619981     -7.025158      9.720983
  C      -7.253464     -5.698915     10.005098
  S      -7.917346     -4.805273     11.374580
  C      -6.331901     -5.037811      9.178527
  H      -2.475417     -0.155620     -0.308428
  H      -3.153219      0.088768      1.315117
  H      -4.204616     -0.425362     -0.017699
  H      -1.846746     -2.069407      1.106192
  H      -2.949960     -2.612352     -0.164428
  H      -3.839960     -1.871105      2.656400
  H      -5.362008     -3.002083      0.325190
  H      -5.531291     -3.880397      1.879734
  H      -6.128212     -1.739814      2.875903
  H      -6.812379     -1.725779     -0.750262
  H      -7.358727      0.389858     -1.921629
  H      -7.446385      2.540915     -0.693536
  H      -7.226230      3.965310      1.158171
  H      -6.278027      0.472388      2.922697
  H      -9.778976     -7.222217      6.063420
  H      -9.835004     -5.519692      5.562842
  H      -8.711400     -6.031009      6.839965
  H      -8.559752     -6.892252      3.876857
  H      -7.505346     -7.498725      5.164611
  H      -6.723911     -5.206292      5.643262
  H      -8.810201     -4.413772      3.687506
  H      -7.278842     -3.581396      3.493718
  H      -7.866038     -3.719181      6.276925
  H      -8.911870     -1.894884      3.244142
  H      -9.128994      0.566307      3.190654
  H      -8.635818      1.943250      5.188476
  H      -7.997445      2.346879      7.395151
  H      -7.726912     -1.661320      7.397681
  H      -0.614065     -6.556689      7.185603
  H      -0.895288     -5.583264      8.641653
  H       0.603671     -5.391167      7.724207
  H      -0.917955     -3.486457      7.309106
  H      -0.566295     -4.349743      5.821960
  H      -2.870254     -3.454967      6.227271
  H      -3.105809     -5.821843      8.150169
  H      -3.397568     -4.092488      8.463071
  H      -4.737227     -5.593778      6.368408
  H      -5.658972     -7.553713      6.974921
  H      -7.339944     -8.713054      8.419066
  H      -8.344884     -7.540123     10.352464
  H      -8.741613     -5.784427     11.812424
  H      -6.052243     -3.999289      9.368223
  N      -5.011812     -2.925117      5.107677
  H      -5.888378     -2.407446      4.907417
  H      -4.292723     -2.213188      5.270232
  H      -5.193241     -3.389713      6.027324
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.871325618810
  N      -3.222961     -3.843332      2.424547
  C      -2.658019     -4.778385      1.443542
  C      -2.345891     -6.086278      2.145170
  N      -3.518889     -6.481860      2.973327
  C      -4.659585     -6.993472      2.156872
  C      -5.945214     -6.930623      2.978224
  N      -5.959716     -5.692565      3.770690
  Mo     -4.251425     -4.664783      3.912201
  N      -2.992067     -5.310288      5.310714
  C      -2.382773     -6.630425      5.149678
  C      -3.147061     -7.401675      4.081436
  H      -2.427721     -7.212741      6.086918
  H      -1.312392     -6.541906      4.887110
  H      -4.082986     -7.786017      4.507572
  H      -2.565658     -8.256673      3.697553
  H      -6.799713     -6.976613      2.281206
  H      -6.026763     -7.824117      3.623446
  H      -4.745305     -6.332493      1.284615
  H      -4.454275     -8.016277      1.799012
  H      -1.727886     -4.384508      1.000375
  H      -3.354049     -4.944577      0.598336
  H      -1.498829     -5.943574      2.828140
  H      -2.088125     -6.885168      1.430085
  C      -3.195728     -0.532032      0.442745
  C      -2.874032     -1.987613      0.773771
  C      -3.777521     -2.604510      1.853262
  C      -5.249608     -2.895672      1.425273
  N      -6.227646     -1.922977      1.887022
  C      -6.507915     -0.756928      1.161308
  C      -6.804306     -0.796124     -0.211969
  C      -7.131326      0.384471     -0.876623
  C      -7.194953      1.606011     -0.204214
  C      -6.904651      1.644777      1.167505
  S      -6.976163      3.131428      2.125330
  C      -6.541859      0.471223      1.837657
  C      -9.176761     -6.324125      5.857415
  C      -8.096070     -6.618387      4.816649
  C      -7.145203     -5.431841      4.630995
  C      -7.878657     -4.137676      4.206371
  N      -8.196313     -3.329879      5.377648
  C      -8.283145     -1.952589      5.314052
  C      -8.670941     -1.297580      4.121221
  C      -8.804996      0.089698      4.108723
  C      -8.553195      0.863145      5.240423
  C      -8.169193      0.217631      6.426870
  S      -7.826620      1.101585      7.922788
  C      -8.045983     -1.172707      6.464633
  C      -0.466976     -5.582516      7.616485
  C      -1.087044     -4.456843      6.784911
  C      -2.601482     -4.511505      6.481692
  C      -3.459680     -4.911368      7.700883
  N      -4.854045     -5.050584      7.232330
  C      -5.759274     -5.714316      8.105341
  C      -6.157639     -7.026795      7.823223
  C      -7.094656     -7.655576      8.643970
  C      -7.617488     -6.999775      9.755516
  C      -7.205024     -5.689547     10.050923
  S      -7.806407     -4.801079     11.452528
  C      -6.284509     -5.042104      9.212496
  H      -2.465547     -0.137019     -0.277077
  H      -3.153507      0.098907      1.343363
  H      -4.194955     -0.416501      0.003267
  H      -1.835031     -2.052848      1.134973
  H      -2.929154     -2.596714     -0.143235
  H      -3.831423     -1.869948      2.677421
  H      -5.342318     -2.990137      0.334617
  H      -5.525490     -3.869250      1.890169
  H      -6.107944     -1.713492      2.878402
  H      -6.795263     -1.745307     -0.748513
  H      -7.360730      0.351791     -1.943164
  H      -7.472358      2.514933     -0.738644
  H      -7.278551      3.959795      1.099493
  H      -6.288855      0.497422      2.901496
  H      -9.794832     -7.214983      6.032220
  H      -9.842362     -5.510192      5.538710
  H      -8.726082     -6.031675      6.818883
  H      -8.563132     -6.880607      3.853932
  H      -7.515917     -7.494120      5.143832
  H      -6.732767     -5.200250      5.633611
  H      -8.804316     -4.404902      3.661902
  H      -7.271077     -3.572205      3.484096
  H      -7.898749     -3.723323      6.264033
  H      -8.889453     -1.877260      3.225519
  H      -9.113933      0.583561      3.186533
  H      -8.657226      1.947515      5.201952
  H      -8.057945      2.336533      7.422179
  H      -7.774925     -1.670397      7.399858
  H      -0.600251     -6.575450      7.168740
  H      -0.884356     -5.614288      8.632421
  H       0.613862     -5.410320      7.716366
  H      -0.911998     -3.507067      7.315332
  H      -0.561904     -4.359358      5.821226
  H      -2.867979     -3.472451      6.238718
  H      -3.096975     -5.858872      8.137514
  H      -3.383644     -4.133406      8.473597
  H      -4.741848     -5.616722      6.372568
  H      -5.733007     -7.543728      6.959537
  H      -7.416687     -8.674431      8.422268
  H      -8.342239     -7.503318     10.396285
  H      -8.652468     -5.760975     11.891312
  H      -5.970555     -4.015231      9.411632
  N      -5.007571     -2.935859      5.118822
  H      -5.887920     -2.424447      4.918305
  H      -4.293512     -2.219291      5.283162
  H      -5.187599     -3.403199      6.037437
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.871852419295
  N      -3.215222     -3.841367      2.434656
  C      -2.649733     -4.771731      1.449875
  C      -2.341103     -6.083676      2.145079
  N      -3.515870     -6.481423      2.969153
  C      -4.656701     -6.986701      2.148533
  C      -5.944164     -6.925047      2.967540
  N      -5.958916     -5.689844      3.765154
  Mo     -4.248427     -4.667323      3.916619
  N      -2.987829     -5.321196      5.310102
  C      -2.380393     -6.641369      5.143711
  C      -3.146984     -7.406797      4.073329
  H      -2.424542     -7.227496      6.078605
  H      -1.310170     -6.553208      4.880226
  H      -4.084141     -7.789058      4.498748
  H      -2.568710     -8.262525      3.686315
  H      -6.796861     -6.967106      2.268128
  H      -6.028335     -7.820884      3.609192
  H      -4.739763     -6.321082      1.279515
  H      -4.453204     -8.008148      1.785806
  H      -1.717997     -4.376742      1.010995
  H      -3.343960     -4.932341      0.602093
  H      -1.494809     -5.945839      2.829928
  H      -2.083559     -6.879356      1.426321
  C      -3.185979     -0.521312      0.466175
  C      -2.859400     -1.976128      0.795785
  C      -3.766277     -2.598825      1.868797
  C      -5.236906     -2.886336      1.434532
  N      -6.211295     -1.907622      1.890963
  C      -6.503840     -0.753879      1.151553
  C      -6.800027     -0.811522     -0.221240
  C      -7.139417      0.358087     -0.899023
  C      -7.215911      1.586407     -0.240585
  C      -6.925941      1.643492      1.130597
  S      -7.013008      3.139933      2.071728
  C      -6.550641      0.481570      1.813830
  C      -9.190876     -6.318398      5.828450
  C      -8.105052     -6.610644      4.792693
  C      -7.149335     -5.426461      4.617500
  C      -7.876263     -4.128775      4.190227
  N      -8.203034     -3.325416      5.361333
  C      -8.292139     -1.948303      5.307865
  C      -8.660835     -1.283693      4.114207
  C      -8.798198      0.103335      4.111628
  C      -8.568467      0.867429      5.254353
  C      -8.204336      0.212194      6.441770
  S      -7.891871      1.083556      7.951707
  C      -8.078154     -1.178036      6.469444
  C      -0.457879     -5.602944      7.608998
  C      -1.081186     -4.473260      6.785205
  C      -2.596138     -4.528750      6.484820
  C      -3.451325     -4.938598      7.701270
  N      -4.847287     -5.070055      7.236539
  C      -5.755712     -5.717138      8.117359
  C      -6.198929     -7.012948      7.825251
  C      -7.136177     -7.626564      8.657066
  C      -7.614083     -6.973701      9.790297
  C      -7.155859     -5.681108     10.095958
  S      -7.694969     -4.800412     11.527720
  C      -6.236559     -5.047143      9.246071
  H      -2.453442     -0.120997     -0.248291
  H      -3.152321      0.107778      1.368465
  H      -4.183125     -0.409612      0.020969
  H      -1.822199     -2.037983      1.162764
  H      -2.906960     -2.583446     -0.122812
  H      -3.821968     -1.868670      2.696852
  H      -5.322422     -2.979494      0.343344
  H      -5.519093     -3.858239      1.900070
  H      -6.085829     -1.685639      2.878929
  H      -6.781506     -1.766350     -0.747400
  H      -7.368459      0.310950     -1.965112
  H      -7.502613      2.486326     -0.785232
  H      -7.333321      3.951935      1.038274
  H      -6.297625      0.522359      2.877132
  H      -9.813664     -7.207649      5.994541
  H      -9.851332     -5.499965      5.510537
  H      -8.743834     -6.033923      6.793944
  H      -8.567442     -6.866306      3.825971
  H      -7.529288     -7.489966      5.117894
  H      -6.742613     -5.196529      5.623271
  H      -8.796799     -4.392616      3.635167
  H      -7.260901     -3.561107      3.476293
  H      -7.932186     -3.729061      6.251208
  H      -8.862361     -1.855998      3.209840
  H      -9.092965      0.604542      3.188750
  H      -8.675210      1.951807      5.223788
  H      -8.117755      2.322274      7.457981
  H      -7.823711     -1.683253      7.405276
  H      -0.588214     -6.593108      7.154313
  H      -0.875362     -5.642938      8.624626
  H       0.622442     -5.428360      7.710354
  H      -0.906775     -3.526492      7.321204
  H      -0.558069     -4.369165      5.821123
  H      -2.865803     -3.488861      6.248901
  H      -3.089652     -5.891470      8.127283
  H      -3.371982     -4.169560      8.482385
  H      -4.747159     -5.638576      6.377049
  H      -5.807643     -7.529443      6.945749
  H      -7.492804     -8.632054      8.427386
  H      -8.338182     -7.466101     10.440354
  H      -8.560568     -5.741446     11.969103
  H      -5.888265     -4.033221      9.454114
  N      -5.004132     -2.946104      5.128861
  H      -5.888625     -2.441576      4.927847
  H      -4.295495     -2.224593      5.294991
  H      -5.182877     -3.415985      6.046470
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.872362925903
  N      -3.206770     -3.839764      2.444137
  C      -2.640733     -4.765781      1.455907
  C      -2.335721     -6.081551      2.145089
  N      -3.512518     -6.481214      2.964767
  C      -4.653080     -6.980271      2.139724
  C      -5.942495     -6.919630      2.956031
  N      -5.957785     -5.687122      3.758509
  Mo     -4.245149     -4.669904      3.920416
  N      -2.984038     -5.332047      5.309442
  C      -2.378867     -6.652494      5.138311
  C      -3.147159     -7.412030      4.065306
  H      -2.423137     -7.242297      6.070904
  H      -1.308579     -6.565129      4.874665
  H      -4.085778     -7.792226      4.489464
  H      -2.571797     -8.268476      3.675505
  H      -6.793312     -6.957987      2.254195
  H      -6.029242     -7.817670      3.594269
  H      -4.733210     -6.310456      1.273628
  H      -4.451275     -8.000499      1.772640
  H      -1.707367     -4.369941      1.021201
  H      -3.333142     -4.921046      0.605631
  H      -1.490416     -5.948404      2.832015
  H      -2.078143     -6.874190      1.422966
  C      -3.177795     -0.512283      0.486438
  C      -2.844817     -1.965647      0.816078
  C      -3.754483     -2.593737      1.883255
  C      -5.223818     -2.877291      1.443271
  N      -6.193509     -1.891694      1.894527
  C      -6.498925     -0.750689      1.141660
  C      -6.795354     -0.826372     -0.230330
  C      -7.147387      0.332194     -0.920600
  C      -7.236617      1.566833     -0.275860
  C      -6.946583      1.641828      1.094466
  S      -7.048804      3.147446      2.019289
  C      -6.558536      0.491643      1.790099
  C      -9.205329     -6.313296      5.796959
  C      -8.114061     -6.603189      4.766457
  C      -7.152914     -5.421693      4.603263
  C      -7.872895     -4.119896      4.174810
  N      -8.209002     -3.322153      5.346273
  C      -8.301139     -1.945307      5.304090
  C      -8.648461     -1.269961      4.110000
  C      -8.789207      0.116762      4.118338
  C      -8.583856      0.870207      5.272707
  C      -8.241715      0.204073      6.460662
  S      -7.961747      1.061312      7.985099
  C      -8.112495     -1.185969      6.477231
  C      -0.449623     -5.623331      7.601593
  C      -1.075408     -4.489743      6.784987
  C      -2.590867     -4.545264      6.487294
  C      -3.443451     -4.963167      7.701368
  N      -4.840934     -5.088163      7.240724
  C      -5.751993     -5.717978      8.129913
  C      -6.240527     -6.995417      7.829215
  C      -7.177969     -7.593220      8.672196
  C      -7.610961     -6.944142      9.825414
  C      -7.106848     -5.670809     10.139655
  S      -7.584801     -4.798950     11.598513
  C      -6.188278     -5.051112      9.278683
  H      -2.443391     -0.106501     -0.222977
  H      -3.153540      0.115754      1.389772
  H      -4.172921     -0.405973      0.035320
  H      -1.809373     -2.022866      1.188769
  H      -2.884385     -2.572051     -0.103471
  H      -3.811667     -1.867632      2.714875
  H      -5.303013     -2.969956      0.351703
  H      -5.512355     -3.847394      1.909777
  H      -6.061000     -1.656561      2.878509
  H      -6.767555     -1.786442     -0.746451
  H      -7.376402      0.270863     -1.985980
  H      -7.532748      2.457701     -0.830237
  H      -7.387248      3.943056      0.978892
  H      -6.305070      0.546822      2.852568
  H      -9.833020     -7.200834      5.953488
  H      -9.860343     -5.490073      5.480135
  H      -8.762348     -6.037426      6.766782
  H      -8.571415     -6.851199      3.795363
  H      -7.543308     -7.486723      5.089077
  H      -6.751985     -5.195021      5.612451
  H      -8.787931     -4.379455      3.608341
  H      -7.249370     -3.549402      3.470221
  H      -7.966465     -3.737070      6.238737
  H      -8.831126     -1.833866      3.196414
  H      -9.068062      0.626259      3.195042
  H      -8.693365      1.954529      5.250800
  H      -8.181089      2.304224      7.499049
  H      -7.875565     -1.699619      7.413048
  H      -0.577552     -6.610821      7.140455
  H      -0.867280     -5.670821      8.616844
  H       0.630269     -5.446959      7.704425
  H      -0.901032     -3.545808      7.325988
  H      -0.554174     -4.379901      5.820535
  H      -2.862821     -3.504571      6.257415
  H      -3.082871     -5.920355      8.118832
  H      -3.361096     -4.201568      8.489290
  H      -4.752856     -5.659484      6.381935
  H      -5.882196     -7.510984      6.935306
  H      -7.569149     -8.584212      8.435831
  H      -8.334426     -7.424939     10.484733
  H      -8.469936     -5.720029     12.043080
  H      -5.805453     -4.051418      9.494523
  N      -5.000966     -2.956171      5.137665
  H      -5.889833     -2.459373      4.935938
  H      -4.298219     -2.229305      5.305392
  H      -5.178330     -3.428232      6.054329
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.872860641366
  N      -3.197071     -3.839504      2.452473
  C      -2.631361     -4.761803      1.460857
  C      -2.330338     -6.081292      2.144362
  N      -3.509220     -6.482155      2.959974
  C      -4.649635     -6.974805      2.130852
  C      -5.940623     -6.914504      2.944700
  N      -5.955879     -5.684481      3.751659
  Mo     -4.240643     -4.673033      3.923491
  N      -2.979679     -5.343729      5.308402
  C      -2.377658     -6.664903      5.132865
  C      -3.147773     -7.418302      4.057125
  H      -2.422821     -7.258192      6.063231
  H      -1.307168     -6.579111      4.869362
  H      -4.088019     -7.796162      4.479893
  H      -2.575507     -8.275635      3.664675
  H      -6.789787     -6.949087      2.240754
  H      -6.030021     -7.814524      3.579769
  H      -4.726719     -6.301229      1.267367
  H      -4.449921     -7.994042      1.759855
  H      -1.696353     -4.365782      1.029769
  H      -3.322393     -4.911689      0.608485
  H      -1.485865     -5.952954      2.833182
  H      -2.073119     -6.871215      1.419108
  C      -3.168099     -0.505401      0.504326
  C      -2.829408     -1.957358      0.834404
  C      -3.741410     -2.589906      1.896646
  C      -5.210160     -2.868491      1.452337
  N      -6.173989     -1.875734      1.900121
  C      -6.492714     -0.746500      1.136113
  C      -6.790908     -0.837601     -0.234673
  C      -7.155726      0.311166     -0.934766
  C      -7.256248      1.550800     -0.301464
  C      -6.964796      1.641038      1.067664
  S      -7.080083      3.153951      1.978982
  C      -6.564143      0.501309      1.773021
  C      -9.218448     -6.308998      5.765912
  C      -8.121195     -6.596660      4.741326
  C      -7.155447     -5.417348      4.589323
  C      -7.869497     -4.112185      4.159392
  N      -8.214480     -3.319205      5.330680
  C      -8.312736     -1.942952      5.297850
  C      -8.640688     -1.259077      4.103119
  C      -8.788075      0.126948      4.120640
  C      -8.608429      0.871418      5.285069
  C      -8.286146      0.196530      6.473722
  S      -8.040058      1.041916      8.010699
  C      -8.150690     -1.192922      6.480929
  C      -0.440934     -5.645557      7.593705
  C      -1.068075     -4.508010      6.783590
  C      -2.584106     -4.562126      6.488727
  C      -3.434400     -4.985829      7.701039
  N      -4.833561     -5.104507      7.244962
  C      -5.747007     -5.716422      8.142823
  C      -6.282409     -6.973021      7.834110
  C      -7.220577     -7.553919      8.688011
  C      -7.607854     -6.909947      9.860186
  C      -7.056398     -5.658372     10.182292
  S      -7.472787     -4.797057     11.666321
  C      -6.137781     -5.054031      9.310719
  H      -2.431907     -0.094751     -0.200407
  H      -3.152690      0.121819      1.408438
  H      -4.161211     -0.404105      0.047554
  H      -1.795528     -2.010426      1.212083
  H      -2.861949     -2.563143     -0.085801
  H      -3.798901     -1.867688      2.731722
  H      -5.284768     -2.960955      0.360570
  H      -5.504869     -3.836886      1.919732
  H      -6.033012     -1.628623      2.879981
  H      -6.754842     -1.801776     -0.742614
  H      -7.385827      0.237683     -1.999162
  H      -7.561752      2.433647     -0.863538
  H      -7.435115      3.935377      0.933368
  H      -6.309384      0.568795      2.834377
  H      -9.850081     -7.195259      5.913662
  H      -9.868818     -5.482075      5.449101
  H      -8.780244     -6.040148      6.739820
  H      -8.572990     -6.838279      3.766039
  H      -7.554969     -7.483719      5.062376
  H      -6.760220     -5.193464      5.601656
  H      -8.779171     -4.368319      3.582434
  H      -7.238746     -3.539245      3.463237
  H      -7.998801     -3.743612      6.225239
  H      -8.803560     -1.815890      3.181503
  H      -9.052687      0.643010      3.196771
  H      -8.723319      1.955319      5.270451
  H      -8.256332      2.287863      7.531093
  H      -7.929486     -1.713447      7.416793
  H      -0.567624     -6.630534      7.126857
  H      -0.858596     -5.699379      8.608662
  H       0.638754     -5.468529      7.697680
  H      -0.892629     -3.566705      7.328843
  H      -0.548695     -4.393664      5.818664
  H      -2.857027     -3.520529      6.263920
  H      -3.075421     -5.946648      8.111722
  H      -3.348525     -4.230273      8.494254
  H      -4.757689     -5.678940      6.387148
  H      -5.957915     -7.486565      6.926267
  H      -7.647476     -8.528552      8.445430
  H      -8.331073     -7.378449     10.528520
  H      -8.379499     -5.695557     12.113527
  H      -5.719074     -4.070541      9.533986
  N      -4.995663     -2.965602      5.145166
  H      -5.888400     -2.475957      4.942446
  H      -4.298340     -2.233826      5.314126
  H      -5.171697     -3.439368      6.061231
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.873360997675
  N      -3.186948     -3.840300      2.459718
  C      -2.622154     -4.759371      1.464790
  C      -2.325251     -6.082433      2.142977
  N      -3.506144     -6.484034      2.954994
  C      -4.646519     -6.970335      2.122179
  C      -5.938822     -6.909801      2.933713
  N      -5.953496     -5.682146      3.744877
  Mo     -4.235466     -4.676628      3.925976
  N      -2.975113     -5.355776      5.307102
  C      -2.376486     -6.677840      5.127321
  C      -3.148534     -7.425241      4.048976
  H      -2.422717     -7.274415      6.055558
  H      -1.305784     -6.593848      4.863948
  H      -4.090354     -7.800761      4.470432
  H      -2.579331     -8.283465      3.653979
  H      -6.786479     -6.940469      2.227851
  H      -6.031072     -7.811633      3.565777
  H      -4.720502     -6.293385      1.261031
  H      -4.449119     -7.988756      1.747660
  H      -1.685554     -4.363611      1.036837
  H      -3.312163     -4.903977      0.610670
  H      -1.481445     -5.958850      2.833462
  H      -2.068678     -6.869921      1.414817
  C      -3.158227     -0.499861      0.520691
  C      -2.814256     -1.950540      0.851005
  C      -3.728021     -2.587087      1.909030
  C      -5.196637     -2.860180      1.461482
  N      -6.154188     -1.860632      1.907183
  C      -6.485476     -0.741835      1.134195
  C      -6.785162     -0.845810     -0.235449
  C      -7.161860      0.294430     -0.943332
  C      -7.272875      1.537869     -0.319397
  C      -6.980251      1.640817      1.048614
  S      -7.107636      3.159356      1.948958
  C      -6.568145      0.510208      1.761724
  C      -9.230548     -6.305014      5.735446
  C      -8.126898     -6.590789      4.717433
  C      -7.157285     -5.413256      4.575605
  C      -7.866289     -4.105483      4.143665
  N      -8.219848     -3.316625      5.314364
  C      -8.326681     -1.941238      5.289104
  C      -8.637270     -1.250683      4.093604
  C      -8.793550      0.134330      4.118656
  C      -8.640045      0.871228      5.291622
  C      -8.335559      0.189366      6.481071
  S      -8.123716      1.024758      8.028701
  C      -8.191446     -1.199170      6.480535
  C      -0.432419     -5.668545      7.585923
  C      -1.060051     -4.527170      6.781530
  C      -2.576666     -4.578974      6.489439
  C      -3.424980     -5.006930      7.700396
  N      -4.825936     -5.119080      7.249188
  C      -5.741428     -5.712891      8.155883
  C      -6.324999     -6.946002      7.839673
  C      -7.263985     -7.509255      8.704435
  C      -7.604357     -6.872469      9.894978
  C      -7.004150     -5.645495     10.224482
  S      -7.356946     -4.797843     11.732952
  C      -6.085386     -5.057086      9.342435
  H      -2.420551     -0.084644     -0.179793
  H      -3.150874      0.126489      1.425531
  H      -4.149505     -0.403125      0.058855
  H      -1.781697     -1.999937      1.232847
  H      -2.840762     -2.555687     -0.069790
  H      -3.785037     -1.868682      2.747497
  H      -5.267956     -2.952417      0.369606
  H      -5.497046     -3.827056      1.929427
  H      -6.004689     -1.603353      2.883177
  H      -6.741267     -1.813080     -0.736900
  H      -7.392848      0.210768     -2.006808
  H      -7.586963      2.413743     -0.887626
  H      -7.476184      3.928849      0.899159
  H      -6.312634      0.588014      2.822105
  H      -9.865371     -7.190315      5.875192
  H      -9.876863     -5.475286      5.417610
  H      -8.797711     -6.041762      6.713172
  H      -8.572719     -6.827371      3.738185
  H      -7.564761     -7.480657      5.038039
  H      -6.767724     -5.191438      5.590803
  H      -8.770732     -4.359074      3.557079
  H      -7.229156     -3.530327      3.455171
  H      -8.028970     -3.748879      6.210533
  H      -8.779898     -1.801492      3.165076
  H      -9.045310      0.655541      3.194050
  H      -8.762063      1.954428      5.282993
  H      -8.340844      2.272661      7.554594
  H      -7.984284     -1.725308      7.416482
  H      -0.558715     -6.651229      7.114122
  H      -0.850015     -5.727629      8.600640
  H       0.647225     -5.491673      7.690804
  H      -0.882848     -3.588248      7.330351
  H      -0.542397     -4.409351      5.816089
  H      -2.849645     -3.536411      6.268995
  H      -3.068065     -5.971012      8.105378
  H      -3.335087     -4.256487      8.497887
  H      -4.762180     -5.696696      6.392511
  H      -6.035765     -7.455964      6.918022
  H      -7.727700     -8.465429      8.455952
  H      -8.327419     -7.328293     10.572165
  H      -8.283427     -5.673513     12.184869
  H      -5.629483     -4.092054      9.573013
  N      -4.988908     -2.974199      5.151460
  H      -5.884644     -2.490546      4.947318
  H      -4.296199     -2.238276      5.321415
  H      -5.163805     -3.449123      6.067271
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.873876521183
  N      -3.176821     -3.841541      2.466427
  C      -2.612952     -4.757544      1.468322
  C      -2.320177     -6.084058      2.141403
  N      -3.503081     -6.486262      2.949978
  C      -4.643348     -6.966297      2.113553
  C      -5.936981     -6.905296      2.922641
  N      -5.950920     -5.680012      3.737910
  Mo     -4.230133     -4.680445      3.928139
  N      -2.970774     -5.367846      5.305789
  C      -2.375382     -6.690751      5.121841
  C      -3.149210     -7.432349      4.040901
  H      -2.422691     -7.290519      6.047984
  H      -1.304477     -6.608446      4.858638
  H      -4.092529     -7.805711      4.460981
  H      -2.582859     -8.291340      3.643435
  H      -6.783080     -6.931932      2.214825
  H      -6.032305     -7.808879      3.551712
  H      -4.714116     -6.286158      1.254617
  H      -4.448251     -7.983958      1.735707
  H      -1.674772     -4.362152      1.043411
  H      -3.301961     -4.897001      0.612536
  H      -1.477041     -5.965118      2.833510
  H      -2.064247     -6.869227      1.410487
  C      -3.147780     -0.494926      0.536410
  C      -2.799119     -1.944485      0.866792
  C      -3.714615     -2.584735      1.920778
  C      -5.183214     -2.852126      1.470259
  N      -6.134619     -1.846183      1.914264
  C      -6.478032     -0.737294      1.133289
  C      -6.779108     -0.853178     -0.235186
  C      -7.167401      0.278914     -0.950036
  C      -7.288638      1.525612     -0.334666
  C      -6.994888      1.640321      1.032205
  S      -7.134171      3.163741      1.922547
  C      -6.571720      0.518415      1.752270
  C      -9.242532     -6.300988      5.704392
  C      -8.132224     -6.585006      4.693382
  C      -7.158842     -5.409243      4.561634
  C      -7.862843     -4.098930      4.127785
  N      -8.224848     -3.314390      5.297969
  C      -8.341154     -1.940043      5.279862
  C      -8.634918     -1.243009      4.083927
  C      -8.800686      0.140834      4.116176
  C      -8.673449      0.870135      5.297026
  C      -8.386223      0.181456      6.486921
  S      -8.208795      1.006827      8.044337
  C      -8.232717     -1.205984      6.478954
  C      -0.424475     -5.691253      7.578640
  C      -1.052252     -4.546321      6.779377
  C      -2.569425     -4.595608      6.489919
  C      -3.415940     -5.027138      7.699688
  N      -4.818734     -5.132598      7.253536
  C      -5.735949     -5.708107      8.169161
  C      -6.368582     -6.915075      7.846247
  C      -7.308209     -7.460135      8.721931
  C      -7.600773     -6.832792      9.930102
  C      -6.950924     -5.633240     10.266222
  S      -7.238620     -4.802435     11.798008
  C      -6.032183     -5.061141      9.373695
  H      -2.408575     -0.075404     -0.159879
  H      -3.148087      0.130439      1.441985
  H      -4.137190     -0.402243      0.069644
  H      -1.767831     -1.990689      1.252519
  H      -2.820078     -2.548902     -0.054606
  H      -3.770961     -1.870099      2.762565
  H      -5.251673     -2.944065      0.378297
  H      -5.489088     -3.817600      1.938413
  H      -5.977110     -1.579657      2.886539
  H      -6.727554     -1.823108     -0.730781
  H      -7.399243      0.185805     -2.012565
  H      -7.611107      2.394831     -0.908400
  H      -7.515153      3.922040      0.869025
  H      -6.315724      0.605794      2.811713
  H      -9.880343     -7.185391      5.836158
  H      -9.884867     -5.468683      5.385173
  H      -8.815484     -6.042985      6.685920
  H      -8.571769     -6.816897      3.710201
  H      -7.574208     -7.477524      5.013960
  H      -6.775013     -5.189496      5.579653
  H      -8.762029     -4.349942      3.531738
  H      -7.219527     -3.521484      3.446988
  H      -8.057845     -3.754109      6.195009
  H      -8.757120     -1.787780      3.148961
  H      -9.039858      0.667070      3.191040
  H      -8.803005      1.952507      5.294115
  H      -8.428774      2.256324      7.575772
  H      -8.039032     -1.737672      7.414667
  H      -0.550662     -6.671835      7.102419
  H      -0.842021     -5.754946      8.593124
  H       0.655177     -5.514800      7.684334
  H      -0.873124     -3.609566      7.331309
  H      -0.536199     -4.425599      5.813431
  H      -2.842124     -3.552084      6.273469
  H      -3.061324     -5.994318      8.099422
  H      -3.321752     -4.281377      8.500950
  H      -4.767034     -5.713397      6.398117
  H      -6.115883     -7.419868      6.911152
  H      -7.809461     -8.395752      8.468045
  H      -8.323753     -7.275554     10.615980
  H      -8.182396     -5.655722     12.256905
  H      -5.538338     -4.116748      9.611232
  N      -4.981856     -2.982234      5.157002
  H      -5.880068     -2.503855      4.951146
  H      -4.293265     -2.242644      5.327828
  H      -5.155763     -3.457945      6.072743
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.874472447599
  N      -3.166488     -3.843082      2.473142
  C      -2.603315     -4.755872      1.471814
  C      -2.314658     -6.085888      2.139721
  N      -3.499645     -6.488793      2.944815
  C      -4.639703     -6.962400      2.104654
  C      -5.934790     -6.900884      2.911089
  N      -5.948065     -5.678039      3.730525
  Mo     -4.224486     -4.684657      3.930332
  N      -2.966420     -5.380397      5.304606
  C      -2.374147     -6.704127      5.116411
  C      -3.149560     -7.439853      4.032649
  H      -2.422618     -7.307174      6.040381
  H      -1.303023     -6.623397      4.853506
  H      -4.094366     -7.811221      4.451136
  H      -2.585904     -8.299470      3.632672
  H      -6.779220     -6.923370      2.201221
  H      -6.033340     -7.806246      3.537067
  H      -4.707084     -6.279090      1.247935
  H      -4.446888     -7.979277      1.723477
  H      -1.663540     -4.360766      1.050095
  H      -3.291202     -4.890157      0.614299
  H      -1.472257     -5.971606      2.833497
  H      -2.059282     -6.868690      1.406050
  C      -3.137208     -0.490163      0.552265
  C      -2.783556     -1.938467      0.882919
  C      -3.700877     -2.582525      1.932664
  C      -5.169452     -2.843734      1.478948
  N      -6.114520     -1.831153      1.920983
  C      -6.471107     -0.733049      1.131758
  C      -6.773944     -0.861717     -0.235276
  C      -7.174932      0.261434     -0.957387
  C      -7.307044      1.511446     -0.351168
  C      -7.011722      1.638785      1.014292
  S      -7.163553      3.167265      1.893924
  C      -6.576512      0.526388      1.741603
  C      -9.255898     -6.296877      5.670479
  C      -8.138263     -6.578763      4.667135
  C      -7.160239     -5.405314      4.547115
  C      -7.858316     -4.091639      4.112535
  N      -8.228177     -3.312274      5.282737
  C      -8.354287     -1.939121      5.272746
  C      -8.629911     -1.234291      4.077147
  C      -8.804653      0.148334      4.117548
  C      -8.704412      0.868654      5.306482
  C      -8.435761      0.171802      6.496045
  S      -8.293661      0.985374      8.063355
  C      -8.273298     -1.214449      6.479685
  C      -0.416025     -5.713845      7.571022
  C      -1.044116     -4.565605      6.776729
  C      -2.561906     -4.612449      6.490273
  C      -3.406402     -5.047108      7.699238
  N      -4.811190     -5.146118      7.258782
  C      -5.730104     -5.702370      8.183366
  C      -6.411587     -6.881044      7.855007
  C      -7.352094     -7.407268      8.741194
  C      -7.598166     -6.790563      9.965099
  C      -6.899398     -5.620387     10.306350
  S      -7.124603     -4.807175     11.858162
  C      -5.979691     -5.065611      9.404175
  H      -2.396366     -0.066104     -0.139514
  H      -3.145789      0.134205      1.458510
  H      -4.124530     -0.401850      0.080130
  H      -1.753642     -1.981232      1.272758
  H      -2.798620     -2.542195     -0.039024
  H      -3.756576     -1.871872      2.777915
  H      -5.235058     -2.935440      0.386906
  H      -5.481072     -3.807727      1.947051
  H      -5.948985     -1.554835      2.889229
  H      -6.714275     -1.834369     -0.724621
  H      -7.407963      0.158161     -2.018741
  H      -7.638701      2.373383     -0.930624
  H      -7.557998      3.913375      0.836638
  H      -6.319804      0.624028      2.799892
  H      -9.897255     -7.180121      5.792657
  H      -9.893504     -5.461307      5.350291
  H      -8.835479     -6.045490      6.656511
  H      -8.570847     -6.804795      3.679535
  H      -7.585262     -7.474648      4.987193
  H      -6.782478     -5.188929      5.568312
  H      -8.752248     -4.338851      3.506704
  H      -7.208483     -3.511760      3.440048
  H      -8.086381     -3.760355      6.179591
  H      -8.731096     -1.771881      3.135541
  H      -9.030220      0.680642      3.192426
  H      -8.841024      1.950176      5.310035
  H      -8.516732      2.236744      7.601306
  H      -8.093634     -1.752684      7.414470
  H      -0.542176     -6.692438      7.090676
  H      -0.833309     -5.781906      8.585355
  H       0.663654     -5.537779      7.677267
  H      -0.862892     -3.630861      7.331418
  H      -0.529897     -4.442270      5.810128
  H      -2.834286     -3.568007      6.277571
  H      -3.053999     -6.017152      8.094096
  H      -3.307589     -4.305642      8.503801
  H      -4.772360     -5.730468      6.405112
  H      -6.194581     -7.380246      6.908107
  H      -7.890264     -8.320934      8.482905
  H      -8.321627     -7.219609     10.659118
  H      -8.088043     -5.634957     12.322972
  H      -5.448875     -4.143138      9.647763
  N      -4.974694     -2.990246      5.162307
  H      -5.875466     -2.517381      4.954492
  H      -4.290410     -2.246798      5.333730
  H      -5.147385     -3.466499      6.078031
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.875280804946
  N      -3.155792     -3.844892      2.479801
  C      -2.593381     -4.754238      1.474752
  C      -2.308945     -6.088146      2.137027
  N      -3.495968     -6.491746      2.939060
  C      -4.636130     -6.958495      2.095382
  C      -5.932498     -6.896345      2.899467
  N      -5.944870     -5.675848      3.723027
  Mo     -4.218193     -4.689265      3.932752
  N      -2.961443     -5.394003      5.303347
  C      -2.372462     -6.718749      5.110509
  C      -3.149613     -7.448192      4.023628
  H      -2.422183     -7.325309      6.032133
  H      -1.301126     -6.639692      4.847883
  H      -4.095925     -7.817590      4.440421
  H      -2.588767     -8.308345      3.620831
  H      -6.775405     -6.914638      2.187768
  H      -6.034181     -7.803446      3.522381
  H      -4.700170     -6.271941      1.240976
  H      -4.445872     -7.974561      1.710704
  H      -1.651994     -4.359414      1.056315
  H      -3.280210     -4.882935      0.615537
  H      -1.467071     -5.978909      2.832245
  H      -2.054486     -6.868448      1.400360
  C      -3.126009     -0.485064      0.568924
  C      -2.767156     -1.932039      0.899854
  C      -3.686438     -2.580098      1.945047
  C      -5.155154     -2.834067      1.487911
  N      -6.093247     -1.814219      1.927688
  C      -6.464545     -0.728190      1.129750
  C      -6.770001     -0.870972     -0.235390
  C      -7.185223      0.242138     -0.965189
  C      -7.328852      1.495635     -0.369018
  C      -7.031064      1.636912      0.994591
  S      -7.195903      3.170845      1.862400
  C      -6.582388      0.535152      1.729558
  C      -9.270167     -6.292337      5.635142
  C      -8.144047     -6.572124      4.640798
  C      -7.161023     -5.401248      4.533021
  C      -7.852866     -4.083835      4.098550
  N      -8.229461     -3.309907      5.269047
  C      -8.366150     -1.938149      5.267424
  C      -8.622282     -1.224816      4.072628
  C      -8.806154      0.156484      4.121494
  C      -8.734372      0.866971      5.318343
  C      -8.485754      0.161204      6.507095
  S      -8.380952      0.961917      8.084020
  C      -8.314192     -1.223692      6.482047
  C      -0.406362     -5.737942      7.562623
  C      -1.034818     -4.586320      6.773510
  C      -2.553318     -4.630483      6.490618
  C      -3.395439     -5.068037      7.699229
  N      -4.802405     -5.160487      7.265373
  C      -5.723176     -5.696420      8.198735
  C      -6.452632     -6.844942      7.866036
  C      -7.394786     -7.351490      8.761842
  C      -7.596852     -6.745991      9.999318
  C      -6.850706     -5.606629     10.344309
  S      -7.017579     -4.810616     11.912558
  C      -5.928324     -5.070662      9.433780
  H      -2.383384     -0.056155     -0.117919
  H      -3.143515      0.138156      1.475851
  H      -4.110978     -0.401313      0.090935
  H      -1.738728     -1.971249      1.294031
  H      -2.776009     -2.534980     -0.022658
  H      -3.741218     -1.873925      2.794162
  H      -5.217931     -2.925624      0.395793
  H      -5.473144     -3.796404      1.955660
  H      -5.919214     -1.527149      2.891346
  H      -6.701803     -1.846505     -0.717860
  H      -7.420124      0.127638     -2.025002
  H      -7.670805      2.349421     -0.954519
  H      -7.605906      3.903232      0.801428
  H      -6.324308      0.644066      2.786322
  H      -9.915186     -7.174351      5.746646
  H      -9.902613     -5.453466      5.313358
  H      -8.857959     -6.047791      6.626285
  H      -8.568690     -6.792277      3.648457
  H      -7.596614     -7.471546      4.960764
  H      -6.789176     -5.188773      5.557396
  H      -8.741813     -4.326631      3.483254
  H      -7.196757     -3.501638      3.434206
  H      -8.114356     -3.766849      6.164774
  H      -8.701417     -1.754500      3.124457
  H      -9.017156      0.695403      3.196717
  H      -8.878156      1.947541      5.328626
  H      -8.607313      2.215174      7.628746
  H      -8.149543     -1.768982      7.415537
  H      -0.532735     -6.714500      7.078172
  H      -0.823115     -5.810363      8.576895
  H       0.673397     -5.562429      7.669141
  H      -0.851086     -3.653600      7.330816
  H      -0.522788     -4.460514      5.806060
  H      -2.825256     -3.585070      6.281751
  H      -3.045249     -6.040883      8.089257
  H      -3.291514     -4.330738      8.506858
  H      -4.777847     -5.748728      6.414048
  H      -6.269314     -7.338678      6.909311
  H      -7.968731     -8.242128      8.500089
  H      -8.321585     -7.160622     10.700701
  H      -8.004581     -5.608014     12.381188
  H      -5.361977     -4.171114      9.682603
  N      -4.966800     -2.998059      5.168415
  H      -5.870340     -2.531119      4.958703
  H      -4.287123     -2.250490      5.340200
  H      -5.137864     -3.474924      6.084020
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7068.830313093927
  N      -3.162626     -3.824815      2.457697
  C      -2.586570     -4.742701      1.429416
  C      -2.285468     -6.092566      2.093617
  N      -3.480098     -6.506769      2.922102
  C      -4.631324     -6.983679      2.078526
  C      -5.932789     -6.922154      2.894411
  N      -5.945616     -5.689427      3.726642
  Mo     -4.219968     -4.679585      3.945426
  N      -2.951182     -5.397048      5.322019
  C      -2.345015     -6.741035      5.122344
  C      -3.119567     -7.478454      4.018011
  H      -2.394900     -7.349703      6.042108
  H      -1.274131     -6.653978      4.863205
  H      -4.064431     -7.853883      4.431307
  H      -2.554276     -8.333863      3.612852
  H      -6.778662     -6.942738      2.185988
  H      -6.031081     -7.828423      3.518599
  H      -4.702336     -6.297153      1.224762
  H      -4.438803     -7.998494      1.692734
  H      -1.650679     -4.342047      1.005855
  H      -3.279494     -4.871911      0.575412
  H      -1.439123     -5.980239      2.783094
  H      -2.032797     -6.869605      1.353933
  C      -3.144704     -0.454645      0.539165
  C      -2.791255     -1.902940      0.868872
  C      -3.704394     -2.549175      1.920367
  C      -5.185096     -2.795960      1.470325
  N      -6.126385     -1.782947      1.916057
  C      -6.490190     -0.693766      1.118269
  C      -6.788806     -0.839532     -0.247184
  C      -7.198170      0.272158     -0.982329
  C      -7.341221      1.526791     -0.389829
  C      -7.049379      1.671598      0.974992
  S      -7.214673      3.209024      1.835899
  C      -6.607258      0.571190      1.716104
  C      -9.275018     -6.315100      5.658451
  C      -8.141076     -6.589173      4.669903
  C      -7.161361     -5.415776      4.546296
  C      -7.853283     -4.102679      4.106726
  N      -8.209677     -3.316608      5.273325
  C      -8.339583     -1.942584      5.251544
  C      -8.609677     -1.246124      4.050013
  C      -8.784921      0.136829      4.079090
  C      -8.690460      0.865669      5.262134
  C      -8.427454      0.178468      6.457602
  S      -8.293477      1.004944      8.017604
  C      -8.263927     -1.206627      6.453490
  C      -0.403173     -5.765166      7.594900
  C      -1.023202     -4.604245      6.813993
  C      -2.541804     -4.637963      6.528691
  C      -3.389092     -5.081316      7.742512
  N      -4.800192     -5.160276      7.314839
  C      -5.729829     -5.704295      8.238476
  C      -6.457232     -6.849724      7.884863
  C      -7.406938     -7.368388      8.764756
  C      -7.624495     -6.780887     10.008864
  C      -6.883173     -5.645527     10.374874
  S      -7.054503     -4.857521     11.946375
  C      -5.951010     -5.098103      9.479690
  H      -2.404003     -0.031740     -0.152701
  H      -3.153375      0.170921      1.444157
  H      -4.131473     -0.365702      0.066710
  H      -1.760424     -1.945839      1.255443
  H      -2.809744     -2.505759     -0.053160
  H      -3.751867     -1.846137      2.772428
  H      -5.253991     -2.884131      0.376609
  H      -5.505113     -3.753216      1.923751
  H      -5.959832     -1.499032      2.882254
  H      -6.720365     -1.815977     -0.726074
  H      -7.428196      0.155252     -2.042416
  H      -7.678226      2.379341     -0.978979
  H      -7.616984      3.938933      0.770934
  H      -6.354024      0.682189      2.775866
  H      -9.909285     -7.204381      5.768657
  H      -9.914521     -5.486159      5.326900
  H      -8.884379     -6.058547      6.653344
  H      -8.566755     -6.819492      3.680448
  H      -7.588629     -7.483071      4.997253
  H      -6.783784     -5.193275      5.565197
  H      -8.749489     -4.345116      3.501305
  H      -7.200004     -3.525953      3.435081
  H      -8.077464     -3.761351      6.172130
  H      -8.707218     -1.788584      3.110623
  H      -9.006754      0.661420      3.149177
  H      -8.827372      1.946756      5.257983
  H      -8.521476      2.251175      7.545382
  H      -8.087441     -1.735705      7.394155
  H      -0.535731     -6.736685      7.103023
  H      -0.821290     -5.842623      8.607754
  H       0.677111     -5.597469      7.703656
  H      -0.834352     -3.677165      7.378249
  H      -0.510281     -4.474100      5.847905
  H      -2.809910     -3.588959      6.329036
  H      -3.040258     -6.058781      8.120242
  H      -3.277018     -4.351021      8.556306
  H      -4.775401     -5.742196      6.462775
  H      -6.268201     -7.335469      6.926376
  H      -7.976763     -8.255894      8.486037
  H      -8.355941     -7.206271     10.696510
  H      -8.046598     -5.649069     12.415231
  H      -5.392128     -4.201953      9.752100
  N      -4.996497     -2.952454      5.247936
  H      -5.902014     -2.481120      5.052304
  H      -4.316499     -2.205832      5.421687
  H      -5.153825     -3.449223      6.155628
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.864591323231
  N      -3.170902     -3.803907      2.435659
  C      -2.580615     -4.729838      1.383848
  C      -2.262059     -6.095515      2.049870
  N      -3.463739     -6.521085      2.905226
  C      -4.625791     -7.009045      2.061818
  C      -5.932409     -6.948711      2.889575
  N      -5.946163     -5.703683      3.730502
  Mo     -4.222381     -4.669585      3.958535
  N      -2.941207     -5.399183      5.341203
  C      -2.317033     -6.762191      5.134646
  C      -3.088305     -7.507865      4.012529
  H      -2.366977     -7.372975      6.052536
  H      -1.246671     -6.666745      4.879169
  H      -4.031555     -7.889768      4.422168
  H      -2.518122     -8.358209      3.605092
  H      -6.781205     -6.971993      2.184415
  H      -6.026974     -7.854150      3.515066
  H      -4.704074     -6.322708      1.208653
  H      -4.430524     -8.022542      1.675007
  H      -1.650457     -4.322996      0.955199
  H      -3.279547     -4.859924      0.535123
  H      -1.411398     -5.979595      2.733621
  H      -2.010804     -6.869212      1.307255
  C      -3.168191     -0.423583      0.509199
  C      -2.818716     -1.872725      0.837700
  C      -3.724908     -2.517848      1.895572
  C      -5.217115     -2.758539      1.452841
  N      -6.162351     -1.752858      1.904036
  C      -6.517622     -0.660168      1.106505
  C      -6.808822     -0.808474     -0.259372
  C      -7.210497      0.302342     -0.999953
  C      -7.351525      1.558248     -0.411100
  C      -7.066079      1.706147      0.955041
  S      -7.229790      3.247284      1.808964
  C      -6.632450      0.606485      1.702418
  C      -9.279402     -6.338221      5.682375
  C      -8.137923     -6.606457      4.699370
  C      -7.161443     -5.430853      4.559837
  C      -7.853145     -4.121980      4.115111
  N      -8.188940     -3.323749      5.277450
  C      -8.311027     -1.947660      5.235362
  C      -8.594917     -1.267749      4.027677
  C      -8.760201      0.116682      4.036885
  C      -8.641807      0.863356      5.205431
  C      -8.364579      0.194408      6.406971
  S      -8.199793      1.045980      7.949065
  C      -8.210453     -1.190678      6.423842
  C      -0.400901     -5.791660      7.627773
  C      -1.012402     -4.621393      6.855354
  C      -2.531011     -4.644690      6.567525
  C      -3.383543     -5.094061      7.786436
  N      -4.798569     -5.159818      7.364913
  C      -5.737076     -5.712337      8.278407
  C      -6.461453     -6.854870      7.903736
  C      -7.418797     -7.385727      8.767037
  C      -7.652885     -6.816238     10.017098
  C      -6.917319     -5.684750     10.404246
  S      -7.094228     -4.904559     11.978706
  C      -5.975336     -5.125727      9.525049
  H      -2.430241     -0.006139     -0.188142
  H      -3.168103      0.204432      1.412088
  H      -4.157027     -0.330423      0.042819
  H      -1.785344     -1.918326      1.216133
  H      -2.846772     -2.475067     -0.083007
  H      -3.765594     -1.817797      2.750361
  H      -5.291890     -2.843604      0.357599
  H      -5.538221     -3.710506      1.892183
  H      -6.004009     -1.472324      2.872876
  H      -6.741026     -1.785853     -0.734723
  H      -7.435201      0.183416     -2.060416
  H      -7.682039      2.410044     -1.003992
  H      -7.622056      3.975471      0.739740
  H      -6.384199      0.719238      2.765237
  H      -9.902824     -7.234620      5.791413
  H      -9.925778     -5.519276      5.341279
  H      -8.910401     -6.070163      6.680549
  H      -8.564779     -6.846888      3.712964
  H      -7.580535     -7.494798      5.033971
  H      -6.778175     -5.198373      5.573108
  H      -8.756581     -4.363616      3.519598
  H      -7.202481     -3.551015      3.436269
  H      -8.039375     -3.756452      6.178746
  H      -8.711742     -1.822589      3.097564
  H      -8.992716      0.627213      3.102325
  H      -8.770688      1.944857      5.186772
  H      -8.427438      2.285322      7.460017
  H      -8.022125     -1.703711      7.371108
  H      -0.539583     -6.757929      7.128287
  H      -0.820476     -5.874347      8.639118
  H       0.679843     -5.631831      7.738803
  H      -0.818590     -3.700158      7.426746
  H      -0.498466     -4.486690      5.890751
  H      -2.795378     -3.592203      6.377177
  H      -3.035918     -6.075948      8.151757
  H      -3.263605     -4.370925      8.606395
  H      -4.772960     -5.735079      6.512045
  H      -6.266060     -7.332641      6.943737
  H      -7.983792     -8.270164      8.471268
  H      -8.391082     -7.252402     10.690426
  H      -8.091207     -5.690585     12.447556
  H      -5.424863     -4.233085      9.821004
  N      -5.027625     -2.907908      5.329465
  H      -5.935056     -2.432549      5.148051
  H      -4.347442     -2.162090      5.505094
  H      -5.171057     -3.424167      6.228651
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.868028472394
  N      -3.173230     -3.814005      2.436570
  C      -2.581696     -4.731391      1.385671
  C      -2.262513     -6.095877      2.044001
  N      -3.456810     -6.525110      2.899878
  C      -4.616298     -7.016574      2.060295
  C      -5.921261     -6.957850      2.883647
  N      -5.938936     -5.713109      3.717580
  Mo     -4.219177     -4.679613      3.956433
  N      -2.939548     -5.412453      5.335126
  C      -2.310486     -6.766422      5.123193
  C      -3.075262     -7.509782      4.000923
  H      -2.357742     -7.380815      6.038508
  H      -1.240975     -6.662932      4.868131
  H      -4.016597     -7.898459      4.408696
  H      -2.499772     -8.354462      3.589510
  H      -6.768629     -6.984252      2.177527
  H      -6.014620     -7.860836      3.512481
  H      -4.695408     -6.332256      1.205652
  H      -4.418166     -8.030536      1.676416
  H      -1.651545     -4.319736      0.961974
  H      -3.278838     -4.858911      0.535734
  H      -1.410394     -5.981688      2.726051
  H      -2.013658     -6.867734      1.298796
  C      -3.156438     -0.430796      0.520831
  C      -2.803687     -1.878285      0.851295
  C      -3.718741     -2.525546      1.898462
  C      -5.207218     -2.751685      1.440692
  N      -6.147018     -1.736572      1.886096
  C      -6.508604     -0.648234      1.087859
  C      -6.792932     -0.793021     -0.280285
  C      -7.199062      0.318648     -1.017768
  C      -7.351121      1.571664     -0.424748
  C      -7.073165      1.715036      0.943489
  S      -7.249798      3.251157      1.804537
  C      -6.636014      0.614911      1.687600
  C      -9.291640     -6.351151      5.632722
  C      -8.137772     -6.618278      4.663888
  C      -7.158503     -5.443024      4.541030
  C      -7.849390     -4.129338      4.104331
  N      -8.189589     -3.340181      5.270985
  C      -8.325646     -1.965911      5.245701
  C      -8.595156     -1.270190      4.044023
  C      -8.767666      0.113477      4.071376
  C      -8.669140      0.843791      5.252432
  C      -8.405044      0.158268      6.448073
  S      -8.264337      0.987834      8.005005
  C      -8.244262     -1.226512      6.446484
  C      -0.392426     -5.800870      7.615596
  C      -1.010879     -4.633850      6.843285
  C      -2.529999     -4.662592      6.561505
  C      -3.374627     -5.112068      7.782539
  N      -4.790845     -5.177942      7.371655
  C      -5.729817     -5.700210      8.298190
  C      -6.501025     -6.814261      7.930976
  C      -7.465535     -7.312298      8.805685
  C      -7.664111     -6.735883     10.058647
  C      -6.883091     -5.632207     10.436631
  S      -7.019483     -4.843702     12.010606
  C      -5.929837     -5.108254      9.548867
  H      -2.412924     -0.008305     -0.167987
  H      -3.169793      0.196274      1.424590
  H      -4.140659     -0.342105      0.043455
  H      -1.773349     -1.920838      1.238611
  H      -2.821866     -2.478287     -0.066541
  H      -3.762550     -1.830692      2.757345
  H      -5.272789     -2.834261      0.345896
  H      -5.542529     -3.704429      1.875542
  H      -5.991782     -1.453449      2.854783
  H      -6.717004     -1.767549     -0.760894
  H      -7.418112      0.202604     -2.080072
  H      -7.684048      2.424222     -1.015757
  H      -7.647927      3.980978      0.738297
  H      -6.394405      0.723530      2.751125
  H      -9.918814     -7.246726      5.729972
  H      -9.932392     -5.529575      5.286123
  H      -8.933837     -6.088277      6.637962
  H      -8.551322     -6.853715      3.670463
  H      -7.586346     -7.509428      5.001123
  H      -6.781932     -5.220630      5.559604
  H      -8.749888     -4.367437      3.502573
  H      -7.198021     -3.552797      3.430816
  H      -8.065335     -3.782834      6.170343
  H      -8.696002     -1.811505      3.104257
  H      -8.991128      0.636570      3.141224
  H      -8.803694      1.925071      5.247800
  H      -8.501821      2.231945      7.532407
  H      -8.063256     -1.752551      7.388292
  H      -0.526987     -6.768462      7.117032
  H      -0.810155     -5.885230      8.627885
  H       0.688025     -5.636071      7.725202
  H      -0.817878     -3.710793      7.412505
  H      -0.500975     -4.498971      5.876378
  H      -2.798779     -3.611440      6.371747
  H      -3.025666     -6.093958      8.147758
  H      -3.250101     -4.388154      8.601004
  H      -4.783962     -5.765041      6.528227
  H      -6.334470     -7.297880      6.968093
  H      -8.065896     -8.175440      8.515451
  H      -8.410281     -7.144714     10.740459
  H      -8.046834     -5.587387     12.483137
  H      -5.345363     -4.235212      9.839555
  N      -5.030230     -2.917237      5.320418
  H      -5.940901     -2.451448      5.134376
  H      -4.356339     -2.165209      5.493155
  H      -5.169311     -3.430390      6.220176
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.872602685871
  N      -3.176887     -3.821458      2.445380
  C      -2.586896     -4.727773      1.397452
  C      -2.269455     -6.090016      2.046426
  N      -3.456389     -6.522494      2.896581
  C      -4.611480     -7.012805      2.058325
  C      -5.913845     -6.958151      2.877813
  N      -5.934742     -5.717654      3.707585
  Mo     -4.217924     -4.690617      3.954381
  N      -2.940983     -5.424687      5.325933
  C      -2.309847     -6.766703      5.107574
  C      -3.071510     -7.505636      3.987437
  H      -2.352438     -7.386016      6.020039
  H      -1.240953     -6.657181      4.850965
  H      -4.010446     -7.901796      4.394463
  H      -2.491844     -8.345057      3.570584
  H      -6.760324     -6.986258      2.170775
  H      -6.005667     -7.861443      3.506750
  H      -4.690604     -6.328399      1.203584
  H      -4.411305     -8.026547      1.674406
  H      -1.655909     -4.312362      0.978814
  H      -3.281726     -4.851518      0.544820
  H      -1.416085     -5.979494      2.727672
  H      -2.022218     -6.859064      1.297473
  C      -3.152508     -0.428076      0.554908
  C      -2.792376     -1.874594      0.881119
  C      -3.715072     -2.531544      1.915333
  C      -5.196552     -2.749686      1.442562
  N      -6.130981     -1.726497      1.881595
  C      -6.499163     -0.645481      1.077762
  C      -6.780000     -0.796310     -0.290811
  C      -7.191724      0.310604     -1.032476
  C      -7.352155      1.565177     -0.444778
  C      -7.077255      1.714793      0.923349
  S      -7.260767      3.253598      1.778607
  C      -6.635548      0.619772      1.671962
  C      -9.303995     -6.356104      5.586526
  C      -8.138748     -6.624320      4.632341
  C      -7.156473     -5.449904      4.525216
  C      -7.845606     -4.133240      4.093007
  N      -8.194561     -3.353456      5.262383
  C      -8.337706     -1.980706      5.252291
  C      -8.576466     -1.269285      4.053639
  C      -8.749280      0.114200      4.095850
  C      -8.681071      0.828055      5.289320
  C      -8.447466      0.125725      6.482083
  S      -8.344036      0.933774      8.053654
  C      -8.285952     -1.259098      6.465043
  C      -0.385145     -5.804526      7.596853
  C      -1.012841     -4.641243      6.825971
  C      -2.532931     -4.678675      6.549429
  C      -3.369819     -5.133549      7.770302
  N      -4.787373     -5.200454      7.368434
  C      -5.725049     -5.694514      8.309720
  C      -6.542240     -6.778664      7.952793
  C      -7.509223     -7.244506      8.842631
  C      -7.666505     -6.663989     10.099526
  C      -6.840796     -5.589303     10.466306
  S      -6.928963     -4.800529     12.044065
  C      -5.882799     -5.098566      9.565284
  H      -2.404815      0.004830     -0.123012
  H      -3.181545      0.193548      1.462150
  H      -4.132001     -0.344749      0.066753
  H      -1.765265     -1.912609      1.277609
  H      -2.798444     -2.469427     -0.038723
  H      -3.765178     -1.843808      2.779718
  H      -5.252240     -2.829594      0.347317
  H      -5.539320     -3.703522      1.874209
  H      -5.976117     -1.439169      2.848713
  H      -6.697437     -1.771636     -0.769134
  H      -7.407970      0.189486     -2.094909
  H      -7.688067      2.413952     -1.039710
  H      -7.665238      3.976684      0.709953
  H      -6.395270      0.734394      2.734793
  H      -9.935734     -7.249638      5.674063
  H      -9.938101     -5.531753      5.234143
  H      -8.955107     -6.097849      6.596151
  H      -8.538983     -6.856710      3.632750
  H      -7.593493     -7.517669      4.973882
  H      -6.786707     -5.235992      5.548476
  H      -8.740718     -4.368478      3.481993
  H      -7.190257     -3.551807      3.427206
  H      -8.102748     -3.808947      6.159799
  H      -8.652486     -1.797912      3.104277
  H      -8.949033      0.650461      3.167590
  H      -8.815445      1.909417      5.296023
  H      -8.576551      2.183484      7.593163
  H      -8.125520     -1.798708      7.402980
  H      -0.513801     -6.773015      7.098120
  H      -0.800727     -5.892284      8.609845
  H       0.694466     -5.632636      7.705000
  H      -0.822813     -3.716752      7.394015
  H      -0.506693     -4.504233      5.857326
  H      -2.808210     -3.628676      6.361840
  H      -3.018542     -6.115506      8.133901
  H      -3.242977     -4.410550      8.588881
  H      -4.797385     -5.797056      6.531619
  H      -6.407362     -7.265595      6.986267
  H      -8.144067     -8.085606      8.560733
  H      -8.415114     -7.047683     10.793145
  H      -7.979902     -5.505779     12.523402
  H      -5.263422     -4.246844      9.847359
  N      -5.026796     -2.939185      5.301969
  H      -5.939131     -2.481935      5.109305
  H      -4.358050     -2.182296      5.473303
  H      -5.165865     -3.446507      6.203710
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.877372160667
  N      -3.168076     -3.831315      2.461649
  C      -2.583261     -4.727581      1.421506
  C      -2.276666     -6.086448      2.064867
  N      -3.463221     -6.515756      2.897288
  C      -4.612753     -6.990920      2.053226
  C      -5.913378     -6.938991      2.867546
  N      -5.932847     -5.708520      3.699135
  Mo     -4.211201     -4.703860      3.946926
  N      -2.943131     -5.436091      5.312389
  C      -2.323470     -6.769383      5.093442
  C      -3.090796     -7.498714      3.978683
  H      -2.365040     -7.391744      6.004648
  H      -1.253691     -6.667002      4.834248
  H      -4.031196     -7.892310      4.385960
  H      -2.515749     -8.340991      3.559687
  H      -6.758281     -6.962897      2.158161
  H      -6.007764     -7.846684      3.490577
  H      -4.685540     -6.301274      1.201944
  H      -4.416136     -8.003429      1.663020
  H      -1.648085     -4.314516      1.008322
  H      -3.272855     -4.846200      0.562974
  H      -1.425276     -5.982646      2.749928
  H      -2.027975     -6.853872      1.313886
  C      -3.134498     -0.418263      0.617814
  C      -2.769153     -1.866570      0.931239
  C      -3.700500     -2.541232      1.947701
  C      -5.172284     -2.762009      1.459399
  N      -6.106672     -1.735586      1.889594
  C      -6.487378     -0.667498      1.075348
  C      -6.773613     -0.835399     -0.290372
  C      -7.197706      0.260077     -1.041900
  C      -7.365567      1.519988     -0.467702
  C      -7.084254      1.687059      0.897055
  S      -7.273027      3.234377      1.735871
  C      -6.630205      0.603867      1.655350
  C      -9.314056     -6.343852      5.548842
  C      -8.142500     -6.611434      4.602852
  C      -7.155056     -5.439534      4.511160
  C      -7.838679     -4.117711      4.082992
  N      -8.199117     -3.348107      5.255754
  C      -8.348882     -1.976464      5.261945
  C      -8.564563     -1.248997      4.068382
  C      -8.747565      0.132803      4.127665
  C      -8.712283      0.828756      5.333248
  C      -8.503963      0.109316      6.520883
  S      -8.445676      0.893555      8.107263
  C      -8.333970     -1.274166      6.486578
  C      -0.380681     -5.805728      7.569126
  C      -1.014728     -4.644240      6.800470
  C      -2.535611     -4.688947      6.526587
  C      -3.366789     -5.150626      7.744535
  N      -4.784754     -5.219096      7.345574
  C      -5.720471     -5.689420      8.300107
  C      -6.577687     -6.744853      7.953407
  C      -7.542750     -7.183475      8.859623
  C      -7.656098     -6.604570     10.121974
  C      -6.789500     -5.558564     10.478494
  S      -6.824785     -4.782936     12.065921
  C      -5.834787     -5.093181      9.561275
  H      -2.380176      0.029069     -0.043334
  H      -3.181765      0.191150      1.532609
  H      -4.107206     -0.335761      0.116159
  H      -1.746329     -1.903110      1.339068
  H      -2.760596     -2.451143      0.003494
  H      -3.761606     -1.863207      2.819152
  H      -5.216484     -2.841541      0.363833
  H      -5.512745     -3.718528      1.891983
  H      -5.949578     -1.439415      2.853353
  H      -6.686006     -1.815326     -0.758676
  H      -7.418590      0.125315     -2.101861
  H      -7.711123      2.359429     -1.070465
  H      -7.696955      3.940105      0.662959
  H      -6.382523      0.733575      2.714395
  H      -9.952497     -7.233726      5.625570
  H      -9.940628     -5.513007      5.198322
  H      -8.966919     -6.096822      6.561564
  H      -8.533750     -6.837835      3.598448
  H      -7.603294     -7.508582      4.944233
  H      -6.790709     -5.233732      5.538242
  H      -8.727668     -4.347379      3.461149
  H      -7.176377     -3.533476      3.426669
  H      -8.138154     -3.817645      6.148780
  H      -8.616859     -1.764703      3.110452
  H      -8.930973      0.681896      3.203447
  H      -8.854802      1.908992      5.352912
  H      -8.675219      2.148749      7.660005
  H      -8.195237     -1.828117      7.419434
  H      -0.505299     -6.774240      7.068952
  H      -0.794917     -5.896945      8.582472
  H       0.698321     -5.628958      7.676516
  H      -0.827614     -3.719227      7.368651
  H      -0.510443     -4.504788      5.831123
  H      -2.815788     -3.640169      6.340304
  H      -3.014361     -6.132717      8.106806
  H      -3.240527     -4.429776      8.564742
  H      -4.806423     -5.822584      6.511466
  H      -6.473786     -7.229879      6.981819
  H      -8.208860     -8.003182      8.586601
  H      -8.402019     -6.968667     10.829008
  H      -7.889040     -5.461906     12.553197
  H      -5.181223     -4.264052      9.833250
  N      -5.002310     -2.974899      5.259796
  H      -5.914720     -2.521928      5.057306
  H      -4.335751     -2.215753      5.430053
  H      -5.149078     -3.471863      6.166970
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.880856365504
  N      -3.168136     -3.849320      2.468512
  C      -2.587632     -4.733039      1.440078
  C      -2.282758     -6.082871      2.077606
  N      -3.460276     -6.512910      2.895611
  C      -4.604180     -6.980315      2.053077
  C      -5.899876     -6.933778      2.863989
  N      -5.919910     -5.713496      3.693534
  Mo     -4.198684     -4.723622      3.938774
  N      -2.936270     -5.455475      5.294047
  C      -2.326650     -6.774203      5.072062
  C      -3.093255     -7.492182      3.963505
  H      -2.366343     -7.401270      5.979882
  H      -1.257079     -6.673816      4.810725
  H      -4.033752     -7.886054      4.370799
  H      -2.519958     -8.333565      3.540127
  H      -6.744649     -6.956406      2.154985
  H      -5.991852     -7.843917      3.483719
  H      -4.676690     -6.287199      1.204644
  H      -4.408085     -7.991362      1.658603
  H      -1.651927     -4.317084      1.030589
  H      -3.273821     -4.852460      0.579316
  H      -1.433016     -5.979267      2.764463
  H      -2.031777     -6.848980      1.325817
  C      -3.120070     -0.428411      0.660439
  C      -2.753529     -1.878834      0.963400
  C      -3.694822     -2.562120      1.964328
  C      -5.157470     -2.775911      1.460247
  N      -6.087209     -1.742005      1.884475
  C      -6.476709     -0.675319      1.074191
  C      -6.757330     -0.831827     -0.294899
  C      -7.190365      0.267527     -1.036092
  C      -7.375522      1.519755     -0.449540
  C      -7.102246      1.674366      0.918132
  S      -7.311683      3.209626      1.774611
  C      -6.637678      0.588312      1.665358
  C      -9.280835     -6.345065      5.570277
  C      -8.131267     -6.613015      4.597033
  C      -7.141345     -5.444761      4.505695
  C      -7.831216     -4.121271      4.083037
  N      -8.200881     -3.354112      5.255845
  C      -8.360527     -1.984612      5.275456
  C      -8.560968     -1.243046      4.088506
  C      -8.760482      0.136312      4.164459
  C      -8.754073      0.815241      5.380585
  C      -8.557494      0.080483      6.561884
  S      -8.533648      0.842078      8.161014
  C      -8.373619     -1.301337      6.510065
  C      -0.362674     -5.821683      7.531321
  C      -1.005979     -4.660581      6.768770
  C      -2.527681     -4.711403      6.500445
  C      -3.349408     -5.170545      7.718608
  N      -4.765519     -5.250248      7.325299
  C      -5.703307     -5.687961      8.287243
  C      -6.579659     -6.733039      7.958694
  C      -7.566484     -7.123941      8.863025
  C      -7.688873     -6.498342     10.101134
  C      -6.805609     -5.459874     10.436516
  S      -6.884847     -4.608887     11.981260
  C      -5.818280     -5.052082      9.528394
  H      -2.360192      0.029376      0.012322
  H      -3.180346      0.170654      1.581628
  H      -4.087979     -0.344551      0.148875
  H      -1.734245     -1.917720      1.380468
  H      -2.735425     -2.455125      0.030889
  H      -3.764637     -1.891176      2.840592
  H      -5.191843     -2.855448      0.365884
  H      -5.503779     -3.739363      1.893879
  H      -5.930401     -1.446848      2.848112
  H      -6.658649     -1.805997     -0.774260
  H      -7.406153      0.141503     -2.098635
  H      -7.728468      2.362123     -1.044717
  H      -7.737560      3.923632      0.707589
  H      -6.396665      0.708924      2.724997
  H      -9.931513     -7.226850      5.644335
  H      -9.902571     -5.499031      5.246402
  H      -8.905058     -6.122635      6.582614
  H      -8.539717     -6.825874      3.596398
  H      -7.591852     -7.517303      4.918933
  H      -6.776115     -5.245392      5.533428
  H      -8.717026     -4.353216      3.457491
  H      -7.168380     -3.535117      3.429053
  H      -8.174085     -3.834084      6.145705
  H      -8.593544     -1.746638      3.123520
  H      -8.936844      0.696408      3.245012
  H      -8.910279      1.893616      5.412892
  H      -8.753656      2.103785      7.726788
  H      -8.242599     -1.867817      7.436306
  H      -0.484553     -6.789613      7.028701
  H      -0.771831     -5.918070      8.546613
  H       0.716357     -5.640126      7.634436
  H      -0.821140     -3.736209      7.339276
  H      -0.505389     -4.515690      5.798061
  H      -2.812767     -3.664985      6.313071
  H      -2.992762     -6.147550      8.091336
  H      -3.226108     -4.442576      8.532366
  H      -4.803634     -5.866659      6.503297
  H      -6.474727     -7.242265      6.998669
  H      -8.248373     -7.935602      8.603411
  H      -8.460514     -6.814673     10.803582
  H      -7.964732     -5.265980     12.462884
  H      -5.151837     -4.225930      9.781094
  N      -4.976010     -3.015965      5.218192
  H      -5.889745     -2.576298      5.005038
  H      -4.315667     -2.250882      5.386315
  H      -5.125907     -3.501752      6.128472
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.882110693185
  N      -3.181919     -3.865237      2.461437
  C      -2.602497     -4.741752      1.440187
  C      -2.295497     -6.084941      2.073591
  N      -3.463068     -6.516700      2.888899
  C      -4.605940     -6.982848      2.052719
  C      -5.897380     -6.936561      2.861433
  N      -5.914992     -5.721054      3.685399
  Mo     -4.197616     -4.738409      3.932305
  N      -2.935367     -5.470500      5.279049
  C      -2.329488     -6.779528      5.053286
  C      -3.092900     -7.492494      3.947458
  H      -2.367634     -7.409851      5.958764
  H      -1.260226     -6.676553      4.790913
  H      -4.032249     -7.890430      4.354037
  H      -2.517447     -8.329943      3.519257
  H      -6.743373     -6.958426      2.154268
  H      -5.988411     -7.845560      3.482979
  H      -4.679887     -6.290099      1.204131
  H      -4.410223     -7.994268      1.659140
  H      -1.667443     -4.322146      1.032936
  H      -3.287831     -4.862997      0.579419
  H      -1.445534     -5.979217      2.759858
  H      -2.044624     -6.851234      1.321856
  C      -3.104355     -0.438617      0.678020
  C      -2.747987     -1.893868      0.968738
  C      -3.700144     -2.577482      1.958069
  C      -5.156051     -2.775644      1.437480
  N      -6.079837     -1.733377      1.854414
  C      -6.460802     -0.659268      1.051943
  C      -6.715631     -0.790361     -0.325352
  C      -7.140548      0.321813     -1.052412
  C      -7.343044      1.562128     -0.445737
  C      -7.096366      1.690545      0.929592
  S      -7.331311      3.206348      1.814366
  C      -6.640465      0.592021      1.663113
  C      -9.242986     -6.356240      5.602378
  C      -8.116664     -6.626045      4.603495
  C      -7.130752     -5.456343      4.502157
  C      -7.831784     -4.135764      4.083351
  N      -8.205527     -3.372816      5.257322
  C      -8.378648     -2.006221      5.288752
  C      -8.569655     -1.252170      4.108639
  C      -8.779630      0.125116      4.199865
  C      -8.791593      0.788861      5.424624
  C      -8.600272      0.040756      6.599314
  S      -8.595852      0.782606      8.208498
  C      -8.405666     -1.339448      6.531655
  C      -0.354299     -5.829736      7.508750
  C      -1.005256     -4.672395      6.746189
  C      -2.527229     -4.728286      6.482344
  C      -3.342890     -5.177284      7.706468
  N      -4.758378     -5.273888      7.321227
  C      -5.697938     -5.683931      8.290142
  C      -6.551685     -6.759117      8.002413
  C      -7.544517     -7.123246      8.911307
  C      -7.700493     -6.433317     10.110791
  C      -6.841654     -5.362136     10.403286
  S      -6.985654     -4.419065     11.887568
  C      -5.838636     -4.990632      9.497482
  H      -2.339710      0.021527      0.036688
  H      -3.164518      0.151734      1.605125
  H      -4.070281     -0.344544      0.164120
  H      -1.730366     -1.943531      1.389000
  H      -2.730574     -2.460720      0.033929
  H      -3.774881     -1.911656      2.837811
  H      -5.181008     -2.857710      0.343957
  H      -5.511457     -3.739637      1.866344
  H      -5.933327     -1.446988      2.822231
  H      -6.602603     -1.754021     -0.823470
  H      -7.335459      0.215697     -2.121464
  H      -7.689010      2.414705     -1.030963
  H      -7.742669      3.940092      0.754715
  H      -6.422888      0.691567      2.728859
  H      -9.894303     -7.236766      5.690937
  H      -9.871209     -5.508882      5.293162
  H      -8.839552     -6.136165      6.605828
  H      -8.544374     -6.835345      3.609850
  H      -7.571330     -7.531429      4.912014
  H      -6.760110     -5.258008      5.528561
  H      -8.716226     -4.374455      3.458481
  H      -7.173919     -3.544398      3.428531
  H      -8.199281     -3.859579      6.144100
  H      -8.586090     -1.743710      3.137104
  H      -8.950774      0.695412      3.285409
  H      -8.957284      1.865683      5.468432
  H      -8.808228      2.050176      7.787003
  H      -8.274876     -1.916703      7.451787
  H      -0.474821     -6.799698      7.009350
  H      -0.757997     -5.925206      8.526569
  H       0.724927     -5.644480      7.606283
  H      -0.822284     -3.746384      7.315193
  H      -0.507431     -4.526405      5.774068
  H      -2.815463     -3.683858      6.289127
  H      -2.979855     -6.145164      8.097682
  H      -3.224545     -4.434089      8.507310
  H      -4.806792     -5.906199      6.513623
  H      -6.422881     -7.311273      7.068540
  H      -8.206186     -7.961316      8.683967
  H      -8.481168     -6.722361     10.814994
  H      -8.032341     -5.106316     12.398723
  H      -5.186848     -4.143135      9.718850
  N      -4.972482     -3.031863      5.200940
  H      -5.887039     -2.602458      4.977860
  H      -4.317460     -2.262669      5.369667
  H      -5.122088     -3.512331      6.110589
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.882933784427
  N      -3.200119     -3.875104      2.449759
  C      -2.620893     -4.744735      1.427291
  C      -2.306909     -6.086070      2.055181
  N      -3.464703     -6.523532      2.876035
  C      -4.610107     -6.989361      2.047171
  C      -5.896929     -6.943781      2.858368
  N      -5.910382     -5.730809      3.679524
  Mo     -4.196443     -4.752681      3.927596
  N      -2.932191     -5.487102      5.267082
  C      -2.325079     -6.790574      5.034999
  C      -3.086047     -7.499714      3.927574
  H      -2.361176     -7.425375      5.937649
  H      -1.256018     -6.683195      4.772321
  H      -4.022745     -7.905244      4.333376
  H      -2.506635     -8.331190      3.492861
  H      -6.746079     -6.964915      2.154945
  H      -5.985698     -7.852160      3.481261
  H      -4.687660     -6.296993      1.198503
  H      -4.415167     -8.001028      1.653655
  H      -1.688287     -4.319630      1.019913
  H      -3.308052     -4.866495      0.567972
  H      -1.453697     -5.978315      2.737362
  H      -2.057961     -6.851127      1.301355
  C      -3.094397     -0.430669      0.709063
  C      -2.749518     -1.892529      0.978341
  C      -3.712145     -2.582929      1.952436
  C      -5.162727     -2.765319      1.413805
  N      -6.083433     -1.717633      1.823977
  C      -6.453152     -0.636708      1.027030
  C      -6.677161     -0.747647     -0.357581
  C      -7.091505      0.374011     -1.076368
  C      -7.311291      1.604969     -0.456587
  C      -7.094370      1.713463      0.925526
  S      -7.350437      3.215724      1.828038
  C      -6.651289      0.605313      1.651941
  C      -9.212501     -6.373543      5.634096
  C      -8.097613     -6.645305      4.622881
  C      -7.117830     -5.471209      4.507300
  C      -7.831426     -4.155384      4.091074
  N      -8.204227     -3.393726      5.265188
  C      -8.389310     -2.029330      5.302366
  C      -8.568003     -1.267879      4.125729
  C      -8.783743      0.108237      4.225113
  C      -8.812810      0.762612      5.454781
  C      -8.630390      0.006562      6.626292
  S      -8.644131      0.736454      8.241168
  C      -8.429121     -1.372532      6.550154
  C      -0.349448     -5.846283      7.491014
  C      -1.005146     -4.688458      6.733113
  C      -2.526898     -4.747763      6.471337
  C      -3.337565     -5.192294      7.700153
  N      -4.752416     -5.303201      7.321919
  C      -5.694410     -5.685511      8.298448
  C      -6.523664     -6.790790      8.056131
  C      -7.522357     -7.127315      8.969283
  C      -7.711177     -6.376273     10.126814
  C      -6.877774     -5.273407     10.372909
  S      -7.081534     -4.241648     11.789600
  C      -5.864368     -4.933801      9.466652
  H      -2.325052      0.034262      0.076606
  H      -3.152619      0.145722      1.645199
  H      -4.058302     -0.321994      0.194289
  H      -1.733264     -1.955730      1.400266
  H      -2.733813     -2.444128      0.037562
  H      -3.792580     -1.927191      2.839209
  H      -5.178089     -2.847725      0.320408
  H      -5.526958     -3.731286      1.833110
  H      -5.953424     -1.441447      2.797011
  H      -6.547745     -1.702147     -0.869430
  H      -7.262076      0.283361     -2.151128
  H      -7.646634      2.465360     -1.036723
  H      -7.743051      3.964132      0.771288
  H      -6.457845      0.689198      2.723351
  H      -9.856465     -7.257735      5.740396
  H      -9.852322     -5.534750      5.324684
  H      -8.795283     -6.141402      6.629452
  H      -8.535515     -6.861022      3.634954
  H      -7.545352     -7.546912      4.929466
  H      -6.739363     -5.270567      5.530809
  H      -8.715963     -4.401558      3.469129
  H      -7.179847     -3.559796      3.433294
  H      -8.217454     -3.883961      6.149937
  H      -8.568940     -1.751542      3.149976
  H      -8.945927      0.685078      3.312878
  H      -8.984007      1.838413      5.504657
  H      -8.852257      2.007263      7.826743
  H      -8.300296     -1.955913      7.466905
  H      -0.470404     -6.815816      6.990426
  H      -0.748655     -5.944488      8.510433
  H       0.730080     -5.659881      7.584524
  H      -0.823656     -3.763446      7.304545
  H      -0.509036     -4.538114      5.760721
  H      -2.817840     -3.704430      6.275629
  H      -2.967673     -6.152360      8.104637
  H      -3.224205     -4.437490      8.491054
  H      -4.809142     -5.950409      6.528853
  H      -6.372028     -7.385189      7.151585
  H      -8.163488     -7.989960      8.777225
  H      -8.499352     -6.640014     10.832608
  H      -8.099012     -4.944494     12.337102
  H      -5.230807     -4.064001      9.652974
  N      -4.972224     -3.039782      5.199151
  H      -5.886416     -2.617348      4.967558
  H      -4.321504     -2.267657      5.370004
  H      -5.120738     -3.520342      6.106777
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.883847559645
  N      -3.221683     -3.881568      2.438323
  C      -2.641945     -4.741700      1.409741
  C      -2.318571     -6.084172      2.029300
  N      -3.466443     -6.530704      2.858156
  C      -4.616066     -6.994973      2.036207
  C      -5.898109     -6.951880      2.852553
  N      -5.906445     -5.741589      3.674071
  Mo     -4.194580     -4.769637      3.923755
  N      -2.926973     -5.507960      5.254462
  C      -2.315199     -6.806043      5.011514
  C      -3.075761     -7.510688      3.900945
  H      -2.346469     -7.447769      5.909705
  H      -1.246981     -6.692328      4.746995
  H      -4.007965     -7.927373      4.306224
  H      -2.491387     -8.333863      3.456885
  H      -6.751133     -6.971537      2.153557
  H      -5.984034     -7.861148      3.474709
  H      -4.698142     -6.301715      1.188643
  H      -4.422348     -8.006096      1.640370
  H      -1.712605     -4.309501      1.002131
  H      -3.331458     -4.861987      0.551863
  H      -1.460507     -5.975628      2.705623
  H      -2.072294     -6.845888      1.271073
  C      -3.083892     -0.407800      0.764684
  C      -2.752133     -1.877796      1.003200
  C      -3.728042     -2.582403      1.953935
  C      -5.171364     -2.749098      1.392225
  N      -6.090974     -1.697671      1.793422
  C      -6.448999     -0.613292      0.997421
  C      -6.642574     -0.712938     -0.392673
  C      -7.046598      0.413316     -1.110280
  C      -7.282766      1.638840     -0.486007
  C      -7.093835      1.736841      0.901166
  S      -7.367319      3.232624      1.809859
  C      -6.664047      0.623765      1.627675
  C      -9.189729     -6.395720      5.657647
  C      -8.076811     -6.667120      4.643981
  C      -7.104323     -5.487207      4.515379
  C      -7.829498     -4.175852      4.102927
  N      -8.198388     -3.415885      5.277961
  C      -8.395834     -2.053511      5.319895
  C      -8.558912     -1.284640      4.146278
  C      -8.779107      0.090561      4.252834
  C      -8.827570      0.735771      5.486702
  C      -8.659504     -0.028245      6.655438
  S      -8.696154      0.689955      8.275248
  C      -8.453406     -1.406230      6.572106
  C      -0.342523     -5.867138      7.473323
  C      -1.004575     -4.708042      6.722934
  C      -2.526250     -4.773028      6.461996
  C      -3.332222     -5.219770      7.693900
  N      -4.747260     -5.342528      7.323178
  C      -5.692258     -5.690574      8.309666
  C      -6.504398     -6.818415      8.118209
  C      -7.509866     -7.118718      9.036780
  C      -7.723560     -6.307521     10.148783
  C      -6.907818     -5.180898     10.343710
  S      -7.153291     -4.067330     11.691091
  C      -5.885675     -4.879514      9.434216
  H      -2.307095      0.065466      0.147592
  H      -3.143273      0.147920      1.713261
  H      -4.043312     -0.279997      0.246239
  H      -1.738677     -1.957474      1.429070
  H      -2.735106     -2.407581      0.052620
  H      -3.818571     -1.942581      2.851216
  H      -5.173290     -2.830208      0.298683
  H      -5.543866     -3.716652      1.797807
  H      -5.982479     -1.431049      2.771600
  H      -6.497532     -1.661511     -0.911179
  H      -7.194010      0.330881     -2.189169
  H      -7.607753      2.503063     -1.066313
  H      -7.745600      3.987142      0.752095
  H      -6.491828      0.699886      2.703309
  H      -9.822229     -7.286256      5.779106
  H      -9.842888     -5.570256      5.340360
  H      -8.769684     -6.146666      6.647411
  H      -8.517106     -6.893608      3.659531
  H      -7.517219     -7.562478      4.955274
  H      -6.717746     -5.284525      5.535416
  H      -8.714476     -4.427515      3.483565
  H      -7.183387     -3.576431      3.442925
  H      -8.237039     -3.910837      6.159228
  H      -8.543977     -1.760614      3.166730
  H      -8.929894      0.673855      3.342619
  H      -9.002951      1.810652      5.541948
  H      -8.900101      1.963642      7.867179
  H      -8.331345     -1.995615      7.486045
  H      -0.462712     -6.835023      6.969201
  H      -0.737058     -5.971158      8.493972
  H       0.736938     -5.678324      7.563230
  H      -0.826255     -3.785268      7.299117
  H      -0.510065     -4.550129      5.750884
  H      -2.821271     -3.730489      6.267814
  H      -2.954600     -6.173650      8.105898
  H      -3.223487     -4.457651      8.478687
  H      -4.813378     -6.006111      6.546104
  H      -6.335253     -7.456335      7.246881
  H      -8.136512     -7.999780      8.884596
  H      -8.518106     -6.541845     10.857863
  H      -8.148030     -4.768946     12.280453
  H      -5.264793     -3.993160      9.581341
  N      -4.971161     -3.049716      5.202793
  H      -5.884427     -2.632911      4.962164
  H      -4.324708     -2.274863      5.376241
  H      -5.118925     -3.532442      6.107974
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.884766987142
  N      -3.242995     -3.885377      2.428926
  C      -2.663344     -4.733755      1.391023
  C      -2.329344     -6.079347      1.999548
  N      -3.467241     -6.537139      2.836976
  C      -4.622238     -6.998396      2.021631
  C      -5.898931     -6.959776      2.845711
  N      -5.901680     -5.752780      3.670453
  Mo     -4.189915     -4.788711      3.920654
  N      -2.918709     -5.533606      5.241053
  C      -2.300801     -6.825737      4.983173
  C      -3.062919     -7.523897      3.868692
  H      -2.324854     -7.476708      5.875154
  H      -1.234079     -6.704646      4.715191
  H      -3.989534     -7.953384      4.273665
  H      -2.473869     -8.337453      3.412940
  H      -6.756350     -6.977445      2.151758
  H      -5.981024     -7.871404      3.465056
  H      -4.709900     -6.302634      1.176693
  H      -4.430331     -8.008029      1.620824
  H      -1.737819     -4.293745      0.982839
  H      -3.355838     -4.850811      0.534830
  H      -1.465479     -5.971384      2.668843
  H      -2.086402     -6.835786      1.234887
  C      -3.075773     -0.376344      0.838538
  C      -2.755836     -1.854315      1.040635
  C      -3.745149     -2.578220      1.963226
  C      -5.180131     -2.730527      1.377136
  N      -6.099807     -1.677003      1.769346
  C      -6.445913     -0.590247      0.972604
  C      -6.610007     -0.682916     -0.421742
  C      -7.004011      0.445584     -1.141465
  C      -7.256452      1.667354     -0.516600
  C      -7.094750      1.759211      0.874604
  S      -7.384973      3.251594      1.784039
  C      -6.677454      0.643659      1.604341
  C      -9.167979     -6.418601      5.681050
  C      -8.052906     -6.689133      4.669391
  C      -7.089839     -5.502390      4.525638
  C      -7.827302     -4.196972      4.115297
  N      -8.191027     -3.436662      5.290518
  C      -8.404051     -2.076516      5.332853
  C      -8.554108     -1.304022      4.160152
  C      -8.781774      0.070089      4.269455
  C      -8.851158      0.709688      5.505085
  C      -8.697240     -0.058548      6.673101
  S      -8.760758      0.652473      8.295140
  C      -8.483525     -1.435065      6.587081
  C      -0.333903     -5.899719      7.454125
  C      -1.001177     -4.736285      6.715291
  C      -2.522802     -4.805761      6.453787
  C      -3.324946     -5.259864      7.686146
  N      -4.740667     -5.389423      7.322399
  C      -5.688566     -5.697172      8.320187
  C      -6.494815     -6.837032      8.181738
  C      -7.506643     -7.092748      9.107224
  C      -7.732916     -6.224614     10.173016
  C      -6.923544     -5.085042     10.314655
  S      -7.190221     -3.897009     11.593973
  C      -5.894720     -4.828899      9.399362
  H      -2.290920      0.107741      0.240287
  H      -3.138217      0.154610      1.801074
  H      -4.029749     -0.227846      0.315879
  H      -1.745990     -1.951129      1.471444
  H      -2.735029     -2.358582      0.077943
  H      -3.848639     -1.957844      2.872574
  H      -5.166815     -2.808567      0.283385
  H      -5.560126     -3.700638      1.767272
  H      -6.014737     -1.420203      2.752253
  H      -6.450313     -1.627430     -0.943062
  H      -7.129336      0.367876     -2.223489
  H      -7.571927      2.533438     -1.099260
  H      -7.749094      4.008672      0.723124
  H      -6.524833      0.715932      2.683349
  H      -9.787202     -7.316333      5.816822
  H      -9.834739     -5.608710      5.352278
  H      -8.750648     -6.150169      6.666464
  H      -8.492142     -6.930781      3.688126
  H      -7.484519     -7.575629      4.989951
  H      -6.694768     -5.294863      5.541111
  H      -8.713253     -4.454986      3.499672
  H      -7.186917     -3.594928      3.451977
  H      -8.256701     -3.935337      6.168122
  H      -8.524755     -1.775463      3.178631
  H      -8.923050      0.656585      3.359709
  H      -9.032870      1.783368      5.562390
  H      -8.966835      1.926735      7.889710
  H      -8.369915     -2.027595      7.500084
  H      -0.453907     -6.863839      6.942709
  H      -0.724392     -6.013072      8.475286
  H       0.745495     -5.709490      7.541627
  H      -0.826015     -3.818020      7.299608
  H      -0.507715     -4.567611      5.744491
  H      -2.821391     -3.763171      6.265398
  H      -2.940840     -6.210519      8.099360
  H      -3.219023     -4.495700      8.469510
  H      -4.816852     -6.069316      6.561698
  H      -6.317584     -7.517282      7.344707
  H      -8.128183     -7.983551      8.996798
  H      -8.532887     -6.424116     10.886723
  H      -8.182847     -4.573194     12.215737
  H      -5.278592     -3.933347      9.504610
  N      -4.964823     -3.064100      5.209304
  H      -5.876630     -2.651005      4.960670
  H      -4.321647     -2.287324      5.385325
  H      -5.112495     -3.550031      6.111768
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.885624846109
  N      -3.262785     -3.887894      2.422368
  C      -2.683532     -4.723309      1.373936
  C      -2.339056     -6.072977      1.969657
  N      -3.467493     -6.542934      2.814730
  C      -4.628372     -6.999945      2.005336
  C      -5.899740     -6.966932      2.838088
  N      -5.896717     -5.764156      3.668339
  Mo     -4.183579     -4.808883      3.918587
  N      -2.908802     -5.562718      5.227594
  C      -2.284607     -6.848410      4.952146
  C      -3.049606     -7.538430      3.833515
  H      -2.300158     -7.509985      5.836635
  H      -1.219845     -6.719491      4.679628
  H      -3.970384     -7.980779      4.238056
  H      -2.456736     -8.341895      3.364764
  H      -6.761465     -6.981674      2.149106
  H      -5.977970     -7.881983      3.452978
  H      -4.721842     -6.300303      1.164280
  H      -4.438734     -8.007359      1.597697
  H      -1.761843     -4.275398      0.965413
  H      -3.379086     -4.835960      0.519417
  H      -1.469416     -5.966706      2.631923
  H      -2.099665     -6.822870      1.197419
  C      -3.068034     -0.344235      0.919323
  C      -2.759378     -1.829165      1.084390
  C      -3.761671     -2.572894      1.977487
  C      -5.187837     -2.711804      1.367664
  N      -6.108219     -1.657186      1.751346
  C      -6.442069     -0.567469      0.954382
  C      -6.576585     -0.653121     -0.443570
  C      -6.960776      0.477470     -1.165366
  C      -7.230497      1.695095     -0.540021
  C      -7.096699      1.780618      0.854677
  S      -7.406547      3.268856      1.764614
  C      -6.691129      0.662827      1.587433
  C      -9.145630     -6.440120      5.705910
  C      -8.028328     -6.709824      4.696444
  C      -7.075957     -5.516115      4.535890
  C      -7.825996     -4.217736      4.125800
  N      -8.183824     -3.454885      5.300418
  C      -8.416248     -2.097522      5.339029
  C      -8.558963     -1.325546      4.165299
  C      -8.798308      0.047000      4.273101
  C      -8.887800      0.684719      5.508198
  C      -8.743820     -0.083645      6.677438
  S      -8.834153      0.624944      8.299098
  C      -8.518342     -1.458180      6.592907
  C      -0.323286     -5.940030      7.434845
  C      -0.995273     -4.771002      6.709341
  C      -2.516906     -4.844011      6.446514
  C      -3.316230     -5.308286      7.677381
  N      -4.733196     -5.440490      7.320040
  C      -5.683222     -5.704019      8.329182
  C      -6.490360     -6.848646      8.245750
  C      -7.506583     -7.054769      9.179270
  C      -7.736528     -6.132388     10.197777
  C      -6.927247     -4.986913     10.283391
  S      -7.200796     -3.730037     11.494772
  C      -5.894295     -4.780480      9.360778
  H      -2.275135      0.150205      0.340442
  H      -3.133724      0.161474      1.895223
  H      -4.016368     -0.174805      0.393077
  H      -1.753606     -1.943153      1.520402
  H      -2.733593     -2.307447      0.109671
  H      -3.879114     -1.972519      2.898384
  H      -5.158492     -2.785692      0.273887
  H      -5.574831     -3.684382      1.741963
  H      -6.047279     -1.410969      2.738560
  H      -6.402327     -1.593741     -0.966952
  H      -7.063981      0.404518     -2.250034
  H      -7.537311      2.562846     -1.124707
  H      -7.755538      4.028610      0.700578
  H      -6.558889      0.731243      2.669502
  H      -9.751495     -7.344652      5.855794
  H      -9.825356     -5.645848      5.365901
  H      -8.731953     -6.152396      6.687117
  H      -8.466333     -6.968214      3.718968
  H      -7.450243     -7.586330      5.027172
  H      -6.672449     -5.301257      5.546018
  H      -8.713578     -4.483052      3.515386
  H      -7.191765     -3.614312      3.457864
  H      -8.274793     -3.955664      6.174628
  H      -8.517302     -1.795628      3.183505
  H      -8.933987      0.633197      3.362289
  H      -9.078634      1.756823      5.564378
  H      -9.050675      1.897147      7.892571
  H      -8.411242     -2.050687      7.506672
  H      -0.442955     -6.899296      6.914332
  H      -0.710332     -6.064475      8.455969
  H       0.755980     -5.748554      7.520870
  H      -0.823326     -3.858440      7.303430
  H      -0.502486     -4.589967      5.740402
  H      -2.818441     -3.800794      6.266516
  H      -2.927251     -6.258198      8.087414
  H      -3.211274     -4.545968      8.462765
  H      -4.819547     -6.136128      6.575723
  H      -6.312114     -7.570044      7.444301
  H      -8.128662     -7.949452      9.112298
  H      -8.539942     -6.293924     10.917271
  H      -8.197111     -4.370988     12.147201
  H      -5.278876     -3.880262      9.420934
  N      -4.954792     -3.081992      5.217934
  H      -5.865096     -2.671036      4.963029
  H      -4.313788     -2.304143      5.396355
  H      -5.102637     -3.571781      6.117447
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.887577284027
  N      -3.272962     -3.880440      2.432824
  C      -2.690620     -4.700140      1.370081
  C      -2.342853     -6.060718      1.946316
  N      -3.469820     -6.541927      2.792695
  C      -4.637731     -6.983649      1.982174
  C      -5.905111     -6.959339      2.824755
  N      -5.893901     -5.764810      3.669871
  Mo     -4.172806     -4.826957      3.926526
  N      -2.900255     -5.604036      5.222389
  C      -2.274583     -6.886700      4.921428
  C      -3.046941     -7.558088      3.792946
  H      -2.284837     -7.564207      5.794001
  H      -1.211164     -6.754442      4.645095
  H      -3.964963     -8.009644      4.193199
  H      -2.455322     -8.352755      3.307659
  H      -6.770234     -6.965133      2.139187
  H      -5.982430     -7.882366      3.427990
  H      -4.733855     -6.272112      1.151552
  H      -4.454229     -7.985539      1.558318
  H      -1.769393     -4.246242      0.967040
  H      -3.385345     -4.801122      0.512800
  H      -1.469106     -5.964726      2.604772
  H      -2.107753     -6.799228      1.161844
  C      -3.011112     -0.302165      1.019451
  C      -2.731246     -1.797084      1.156849
  C      -3.761018     -2.551472      2.012864
  C      -5.180776     -2.666146      1.372564
  N      -6.103495     -1.612094      1.745110
  C      -6.437839     -0.526598      0.941052
  C      -6.537466     -0.619691     -0.459365
  C      -6.932222      0.497768     -1.195380
  C      -7.249117      1.709501     -0.581912
  C      -7.153680      1.802727      0.815357
  S      -7.529939      3.284432      1.710291
  C      -6.737249      0.698756      1.563197
  C      -9.119539     -6.476020      5.730749
  C      -7.995110     -6.726637      4.724820
  C      -7.064336     -5.517395      4.548439
  C      -7.841511     -4.237966      4.131662
  N      -8.159149     -3.451159      5.302589
  C      -8.432660     -2.098767      5.321030
  C      -8.638191     -1.352419      4.141277
  C      -8.911624      0.014979      4.234451
  C      -8.972509      0.671809      5.460823
  C      -8.762373     -0.070354      6.636491
  S      -8.809490      0.664908      8.247449
  C      -8.499321     -1.439074      6.566676
  C      -0.316009     -6.021020      7.424266
  C      -0.982107     -4.838343      6.716193
  C      -2.504618     -4.901233      6.450117
  C      -3.309334     -5.378432      7.673273
  N      -4.728926     -5.493377      7.316471
  C      -5.684562     -5.714649      8.334584
  C      -6.516027     -6.844648      8.291524
  C      -7.529826     -6.999494      9.238184
  C      -7.731831     -6.044312     10.232088
  C      -6.898212     -4.914181     10.279296
  S      -7.121272     -3.619834     11.463081
  C      -5.872554     -4.756381      9.339609
  H      -2.195771      0.190853      0.471863
  H      -3.090459      0.181798      2.005108
  H      -3.942608     -0.102309      0.474614
  H      -1.738119     -1.937268      1.613996
  H      -2.688045     -2.257637      0.160262
  H      -3.891243     -1.971181      2.944645
  H      -5.132849     -2.728224      0.277488
  H      -5.580035     -3.639067      1.722339
  H      -6.070493     -1.371682      2.733438
  H      -6.328012     -1.557605     -0.973727
  H      -7.007636      0.417835     -2.281533
  H      -7.565346      2.566190     -1.177229
  H      -7.874572      4.029384      0.634846
  H      -6.642645      0.773903      2.649038
  H      -9.704478     -7.393163      5.884603
  H      -9.816409     -5.699746      5.385111
  H      -8.717365     -6.174946      6.710878
  H      -8.428804     -7.003576      3.750742
  H      -7.398595     -7.588084      5.063057
  H      -6.657155     -5.292722      5.552468
  H      -8.743995     -4.520719      3.551231
  H      -7.225121     -3.640542      3.441680
  H      -8.218768     -3.937693      6.189957
  H      -8.626291     -1.839454      3.166949
  H      -9.098453      0.580467      3.319944
  H      -9.190595      1.738894      5.506369
  H      -9.085517      1.921317      7.828953
  H      -8.337549     -2.011839      7.484523
  H      -0.440707     -6.971347      6.889291
  H      -0.703736     -6.158714      8.443112
  H       0.763900     -5.836086      7.512822
  H      -0.806592     -3.935523      7.323489
  H      -0.487744     -4.645595      5.750426
  H      -2.800922     -3.853697      6.285640
  H      -2.925820     -6.336590      8.068050
  H      -3.197335     -4.629683      8.470346
  H      -4.823489     -6.197009      6.580740
  H      -6.359281     -7.595926      7.514263
  H      -8.171009     -7.882003      9.202823
  H      -8.530705     -6.170306     10.963476
  H      -8.129192     -4.211359     12.144045
  H      -5.239617     -3.867037      9.367825
  N      -4.931509     -3.115786      5.252368
  H      -5.834456     -2.700116      5.001670
  H      -4.286607     -2.341824      5.435155
  H      -5.080590     -3.614304      6.147161
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.888792686570
  N      -3.307446     -3.864466      2.457977
  C      -2.716008     -4.661594      1.380337
  C      -2.350950     -6.029510      1.934624
  N      -3.470445     -6.533393      2.781186
  C      -4.641856     -6.968958      1.968716
  C      -5.906602     -6.965507      2.818970
  N      -5.895893     -5.782586      3.682999
  Mo     -4.175481     -4.846525      3.948092
  N      -2.896825     -5.638700      5.227967
  C      -2.259286     -6.911091      4.897913
  C      -3.033371     -7.567973      3.759556
  H      -2.257762     -7.605709      5.756801
  H      -1.199068     -6.765033      4.617194
  H      -3.944589     -8.036576      4.155235
  H      -2.436938     -8.347394      3.256027
  H      -6.773502     -6.965900      2.135134
  H      -5.977498     -7.898405      3.407084
  H      -4.746413     -6.244194      1.150750
  H      -4.456206     -7.962251      1.526180
  H      -1.800105     -4.192948      0.982947
  H      -3.409697     -4.756706      0.521496
  H      -1.473871     -5.936286      2.588861
  H      -2.114383     -6.752747      1.136713
  C      -3.040491     -0.248851      1.135420
  C      -2.753559     -1.745560      1.247152
  C      -3.795002     -2.525891      2.065733
  C      -5.203840     -2.625812      1.397195
  N      -6.126602     -1.571391      1.759601
  C      -6.456517     -0.490024      0.947156
  C      -6.521447     -0.590030     -0.455426
  C      -6.917002      0.516312     -1.207138
  C      -7.268757      1.725066     -0.607759
  C      -7.207002      1.826684      0.790665
  S      -7.629211      3.306676      1.667151
  C      -6.789826      0.734247      1.555154
  C      -9.114359     -6.493954      5.752507
  C      -7.982813     -6.746614      4.756193
  C      -7.062160     -5.531622      4.561724
  C      -7.848336     -4.267147      4.125350
  N      -8.117314     -3.441195      5.281850
  C      -8.410114     -2.091884      5.261969
  C      -8.654559     -1.389647      4.065193
  C      -8.929392     -0.020573      4.117841
  C      -8.958214      0.677432      5.322468
  C      -8.709366     -0.021889      6.516677
  S      -8.710354      0.769306      8.101100
  C      -8.437233     -1.390567      6.485864
  C      -0.308709     -6.085521      7.419983
  C      -0.975753     -4.891605      6.732296
  C      -2.498445     -4.951959      6.464742
  C      -3.305121     -5.450008      7.678250
  N      -4.725938     -5.554145      7.320514
  C      -5.682601     -5.748067      8.345453
  C      -6.528429     -6.867669      8.333234
  C      -7.534027     -6.989107      9.293957
  C      -7.711875     -6.014950     10.273975
  C      -6.862575     -4.895901     10.292992
  S      -7.036994     -3.581138     11.463651
  C      -5.850502     -4.768617      9.334445
  H      -2.215669      0.260298      0.617987
  H      -3.145152      0.212523      2.129405
  H      -3.960742     -0.041816      0.573257
  H      -1.771167     -1.892590      1.724915
  H      -2.683982     -2.185249      0.234758
  H      -3.943750     -1.968095      3.008187
  H      -5.134554     -2.671639      0.301989
  H      -5.611725     -3.601703      1.721114
  H      -6.120033     -1.335257      2.749067
  H      -6.286075     -1.527216     -0.959005
  H      -6.966099      0.429054     -2.294119
  H      -7.585765      2.573144     -1.214695
  H      -7.962137      4.039000      0.579760
  H      -6.723589      0.820340      2.642168
  H      -9.692317     -7.414349      5.912908
  H      -9.814916     -5.726651      5.394516
  H      -8.723316     -6.179090      6.731306
  H      -8.411590     -7.042629      3.785736
  H      -7.378215     -7.596784      5.109522
  H      -6.656058     -5.293732      5.561275
  H      -8.766954     -4.557822      3.576361
  H      -7.237767     -3.690632      3.411539
  H      -8.154323     -3.901356      6.185615
  H      -8.666509     -1.910513      3.108262
  H      -9.139909      0.513189      3.189430
  H      -9.177929      1.744964      5.337822
  H      -9.006340      2.008784      7.648149
  H      -8.237980     -1.931348      7.415719
  H      -0.432588     -7.026074      6.868148
  H      -0.696769     -6.241182      8.435992
  H       0.770824     -5.900883      7.511788
  H      -0.801442     -3.998955      7.354486
  H      -0.481795     -4.682373      5.769808
  H      -2.795789     -3.901972      6.318689
  H      -2.921980     -6.416245      8.052649
  H      -3.190910     -4.718512      8.490662
  H      -4.822366     -6.264041      6.590164
  H      -6.390974     -7.638669      7.572224
  H      -8.188019     -7.862602      9.282039
  H      -8.502432     -6.119650     11.017507
  H      -8.051984     -4.133141     12.167369
  H      -5.206328     -3.886801      9.338706
  N      -4.935790     -3.167610      5.304673
  H      -5.841190     -2.754480      5.061699
  H      -4.293109     -2.392376      5.490941
  H      -5.078969     -3.677299      6.194614
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.889748335427
  N      -3.320071     -3.864216      2.463310
  C      -2.726317     -4.651711      1.378174
  C      -2.356812     -6.025302      1.920666
  N      -3.472971     -6.536244      2.769181
  C      -4.650489     -6.961908      1.956792
  C      -5.913263     -6.961507      2.812555
  N      -5.894102     -5.785769      3.687780
  Mo     -4.167124     -4.861488      3.955106
  N      -2.888174     -5.669194      5.225772
  C      -2.251696     -6.939180      4.877149
  C      -3.031954     -7.583644      3.734252
  H      -2.246173     -7.643291      5.727915
  H      -1.193245     -6.790946      4.592152
  H      -3.941338     -8.056550      4.128677
  H      -2.437945     -8.357398      3.219700
  H      -6.781805     -6.953825      2.130573
  H      -5.985721     -7.899099      3.392633
  H      -4.756451     -6.229180      1.146295
  H      -4.470665     -7.951317      1.503597
  H      -1.811276     -4.179074      0.984435
  H      -3.419237     -4.741263      0.518420
  H      -1.476561     -5.937338      2.571144
  H      -2.124478     -6.740962      1.114976
  C      -3.026859     -0.225638      1.206671
  C      -2.739164     -1.723417      1.304277
  C      -3.795838     -2.517137      2.089278
  C      -5.192077     -2.600638      1.394344
  N      -6.110068     -1.540960      1.743714
  C      -6.433522     -0.462023      0.926864
  C      -6.458329     -0.554683     -0.478306
  C      -6.850485      0.548775     -1.235686
  C      -7.239505      1.747893     -0.639864
  C      -7.219352      1.841541      0.760255
  S      -7.695494      3.307484      1.632376
  C      -6.805258      0.752384      1.531143
  C      -9.090594     -6.489924      5.783828
  C      -7.966646     -6.746972      4.780956
  C      -7.053309     -5.529079      4.571275
  C      -7.851766     -4.271751      4.135510
  N      -8.084257     -3.427129      5.289001
  C      -8.431908     -2.089635      5.255638
  C      -8.757346     -1.423428      4.058962
  C      -9.092679     -0.067647      4.098897
  C      -9.098507      0.652184      5.290944
  C      -8.764590     -0.010260      6.485335
  S      -8.732760      0.812169      8.053047
  C      -8.433104     -1.366308      6.466990
  C      -0.299488     -6.157510      7.410110
  C      -0.955428     -4.950853      6.734097
  C      -2.478454     -4.994577      6.466639
  C      -3.291745     -5.498112      7.673403
  N      -4.714453     -5.579055      7.313547
  C      -5.673919     -5.742860      8.341029
  C      -6.541822     -6.844446      8.344539
  C      -7.543176     -6.935257      9.313057
  C      -7.692815     -5.951972     10.288337
  C      -6.819899     -4.851338     10.293765
  S      -6.940527     -3.530286     11.463972
  C      -5.817143     -4.751295      9.322179
  H      -2.189873      0.292024      0.718144
  H      -3.158363      0.220456      2.204397
  H      -3.932899     -0.012130      0.623800
  H      -1.768977     -1.879018      1.803773
  H      -2.644518     -2.147097      0.285751
  H      -3.960068     -1.974790      3.038122
  H      -5.099461     -2.636431      0.300628
  H      -5.616065     -3.574589      1.700004
  H      -6.130779     -1.310003      2.734446
  H      -6.194672     -1.485345     -0.979459
  H      -6.867780      0.466423     -2.324037
  H      -7.554264      2.594032     -1.250754
  H      -8.013469      4.039311      0.540385
  H      -6.779748      0.832796      2.620472
  H      -9.668826     -7.409117      5.950483
  H      -9.791353     -5.721182      5.428774
  H      -8.694335     -6.171968      6.759473
  H      -8.402899     -7.050644      3.816165
  H      -7.354849     -7.592312      5.134672
  H      -6.640695     -5.288245      5.566716
  H      -8.786000     -4.567133      3.618777
  H      -7.254529     -3.703699      3.403383
  H      -8.087108     -3.874922      6.199738
  H      -8.787481     -1.964099      3.113584
  H      -9.366334      0.437739      3.171362
  H      -9.365236      1.709142      5.297181
  H      -9.101479      2.028184      7.590576
  H      -8.167824     -1.880897      7.395300
  H      -0.431342     -7.090902      6.848256
  H      -0.690067     -6.319919      8.424122
  H       0.781512     -5.983167      7.504472
  H      -0.773221     -4.065830      7.364754
  H      -0.459912     -4.736893      5.773438
  H      -2.766164     -3.940472      6.331971
  H      -2.919657     -6.474692      8.031668
  H      -3.168943     -4.781826      8.497837
  H      -4.818263     -6.295900      6.590806
  H      -6.427147     -7.627043      7.591667
  H      -8.216554     -7.794004      9.312499
  H      -8.478365     -6.037067     11.039583
  H      -7.970821     -4.041887     12.176253
  H      -5.154983     -3.882693      9.314123
  N      -4.914825     -3.201993      5.328451
  H      -5.823540     -2.785457      5.092521
  H      -4.267239     -2.429941      5.511362
  H      -5.055238     -3.714740      6.217978
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.890752236448
  N      -3.343530     -3.865734      2.476776
  C      -2.747800     -4.640400      1.384626
  C      -2.368973     -6.017035      1.913430
  N      -3.475946     -6.539990      2.765304
  C      -4.657877     -6.961993      1.956647
  C      -5.917233     -6.966570      2.817093
  N      -5.892140     -5.798695      3.700565
  Mo     -4.163333     -4.878230      3.971412
  N      -2.877830     -5.696701      5.229611
  C      -2.240075     -6.960309      4.861306
  C      -3.024849     -7.595239      3.716294
  H      -2.227322     -7.673695      5.703996
  H      -1.184232     -6.805210      4.570696
  H      -3.930399     -8.075260      4.111171
  H      -2.431101     -8.360937      3.189820
  H      -6.787800     -6.952603      2.137768
  H      -5.989488     -7.907802      3.391642
  H      -4.768496     -6.223524      1.152133
  H      -4.480091     -7.947969      1.495541
  H      -1.835626     -4.159477      0.994156
  H      -3.441557     -4.726283      0.525496
  H      -1.484802     -5.930577      2.558718
  H      -2.139870     -6.724506      1.099639
  C      -3.016647     -0.206663      1.295744
  C      -2.734976     -1.706305      1.373810
  C      -3.808954     -2.512388      2.121824
  C      -5.192471     -2.580691      1.401693
  N      -6.108018     -1.516506      1.743275
  C      -6.440342     -0.441269      0.928035
  C      -6.443331     -0.519908     -0.478837
  C      -6.846568      0.582959     -1.231205
  C      -7.268009      1.768501     -0.629543
  C      -7.270600      1.847340      0.771566
  S      -7.789004      3.294095      1.651988
  C      -6.846471      0.758988      1.537907
  C      -9.096703     -6.482915      5.782072
  C      -7.970020     -6.751173      4.785568
  C      -7.054674     -5.534928      4.574287
  C      -7.848801     -4.276883      4.129203
  N      -8.047919     -3.405396      5.271289
  C      -8.429360     -2.077316      5.213842
  C      -8.798321     -1.450062      4.009064
  C      -9.154478     -0.099095      4.021496
  C      -9.142843      0.651237      5.194609
  C      -8.767978      0.026842      6.397608
  S      -8.712148      0.891959      7.941364
  C      -8.412383     -1.323393      6.406145
  C      -0.281790     -6.214652      7.402903
  C      -0.933221     -5.000012      6.736515
  C      -2.456503     -5.033111      6.473186
  C      -3.270933     -5.541135      7.677160
  N      -4.695176     -5.608065      7.319209
  C      -5.653584     -5.747261      8.349494
  C      -6.528802     -6.841938      8.370737
  C      -7.527641     -6.911786      9.343405
  C      -7.667065     -5.915085     10.306204
  C      -6.786582     -4.820593     10.293983
  S      -6.887980     -3.485919     11.449299
  C      -5.787437     -4.740436      9.316360
  H      -2.165127      0.317412      0.840016
  H      -3.175724      0.221239      2.297453
  H      -3.904952      0.019027      0.691854
  H      -1.777215     -1.874493      1.893086
  H      -2.616997     -2.110054      0.353274
  H      -3.988805     -1.988561      3.078450
  H      -5.075776     -2.607031      0.310425
  H      -5.632295     -3.553693      1.690502
  H      -6.150675     -1.293620      2.735147
  H      -6.154433     -1.439984     -0.985732
  H      -6.846034      0.510967     -2.320506
  H      -7.590223      2.614760     -1.236560
  H      -8.103681      4.032325      0.563297
  H      -6.840605      0.830065      2.628195
  H      -9.683156     -7.396950      5.948986
  H      -9.789140     -5.709011      5.421521
  H      -8.702894     -6.163318      6.758747
  H      -8.402830     -7.059344      3.820375
  H      -7.359892     -7.595036      5.145739
  H      -6.645014     -5.291897      5.570951
  H      -8.797977     -4.568773      3.640141
  H      -7.257616     -3.730562      3.376547
  H      -8.044611     -3.836504      6.189505
  H      -8.837896     -2.015628      3.078924
  H      -9.455334      0.378246      3.087601
  H      -9.426535      1.703803      5.179995
  H      -9.108549      2.089774      7.454787
  H      -8.109336     -1.809583      7.338782
  H      -0.418101     -7.143225      6.834193
  H      -0.672326     -6.382684      8.416124
  H       0.800132     -6.045702      7.497529
  H      -0.745365     -4.120432      7.373227
  H      -0.438620     -4.781322      5.776377
  H      -2.738640     -3.976353      6.347148
  H      -2.905852     -6.525034      8.022639
  H      -3.143600     -4.836006      8.510425
  H      -4.807890     -6.334465      6.607589
  H      -6.423417     -7.636699      7.629094
  H      -8.208269     -7.764909      9.356132
  H      -8.450474     -5.985411     11.061248
  H      -7.934571     -3.968520     12.157982
  H      -5.119768     -3.876135      9.292829
  N      -4.901924     -3.238599      5.361073
  H      -5.817150     -2.825264      5.135254
  H      -4.253154     -2.466488      5.539175
  H      -5.034399     -3.754730      6.250359
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.891776651186
  N      -3.373919     -3.864519      2.491084
  C      -2.775926     -4.626469      1.393291
  C      -2.386357     -6.004163      1.908850
  N      -3.482359     -6.540507      2.763643
  C      -4.667127     -6.962212      1.960338
  C      -5.921422     -6.973716      2.826376
  N      -5.892601     -5.814076      3.717431
  Mo     -4.165600     -4.889290      3.989193
  N      -2.868757     -5.714732      5.233649
  C      -2.230481     -6.971643      4.847321
  C      -3.019676     -7.599537      3.702454
  H      -2.210238     -7.692970      5.683121
  H      -1.177187     -6.809218      4.550857
  H      -3.921224     -8.085762      4.099432
  H      -2.426218     -8.358151      3.165453
  H      -6.795425     -6.955664      2.151730
  H      -5.989957     -7.918439      3.396300
  H      -4.784831     -6.219184      1.160978
  H      -4.488525     -7.945029      1.492961
  H      -1.867442     -4.135817      1.005835
  H      -3.471239     -4.710348      0.535262
  H      -1.498438     -5.916802      2.549002
  H      -2.159111     -6.703720      1.087519
  C      -3.039518     -0.186971      1.373514
  C      -2.748387     -1.685206      1.436782
  C      -3.832227     -2.506881      2.151841
  C      -5.201985     -2.563649      1.409719
  N      -6.109975     -1.490253      1.745550
  C      -6.446964     -0.419393      0.930451
  C      -6.429431     -0.487665     -0.476882
  C      -6.836652      0.615615     -1.226706
  C      -7.279939      1.792602     -0.623151
  C      -7.300111      1.861841      0.778308
  S      -7.844881      3.296836      1.662953
  C      -6.873490      0.773442      1.542652
  C      -9.099311     -6.484278      5.798493
  C      -7.980218     -6.762803      4.796134
  C      -7.059432     -5.550489      4.583899
  C      -7.841628     -4.286526      4.133129
  N      -7.995974     -3.385709      5.260621
  C      -8.409925     -2.068288      5.175206
  C      -8.820865     -1.487823      3.960577
  C      -9.193116     -0.141385      3.937091
  C      -9.164387      0.646237      5.085264
  C      -8.752752      0.066828      6.298963
  S      -8.673329      0.983443      7.811770
  C      -8.376259     -1.277130      6.342267
  C      -0.263825     -6.259991      7.393288
  C      -0.912134     -5.038607      6.735978
  C      -2.435739     -5.061863      6.479707
  C      -3.248574     -5.573531      7.683894
  N      -4.674855     -5.627684      7.329965
  C      -5.633389     -5.751863      8.360767
  C      -6.518185     -6.839012      8.381497
  C      -7.519558     -6.899697      9.351834
  C      -7.651383     -5.901218     10.313772
  C      -6.762099     -4.813814     10.301248
  S      -6.853626     -3.481878     11.458794
  C      -5.760459     -4.741628      9.324683
  H      -2.181126      0.350448      0.946998
  H      -3.228769      0.224934      2.376665
  H      -3.914224      0.039493      0.750358
  H      -1.800679     -1.855001      1.974064
  H      -2.606436     -2.072477      0.416967
  H      -4.028252     -2.000104      3.114706
  H      -5.062747     -2.582446      0.320889
  H      -5.657639     -3.534736      1.685196
  H      -6.168473     -1.274055      2.737595
  H      -6.121756     -1.400219     -0.987075
  H      -6.820376      0.550981     -2.316388
  H      -7.603629      2.639383     -1.228709
  H      -8.153996      4.040068      0.575872
  H      -6.879177      0.840132      2.632952
  H      -9.697804     -7.390395      5.965811
  H      -9.782499     -5.699404      5.444099
  H      -8.695349     -6.171102      6.773709
  H      -8.417826     -7.068889      3.832375
  H      -7.372494     -7.609298      5.153217
  H      -6.649777     -5.307791      5.581510
  H      -8.810724     -4.567398      3.677903
  H      -7.260358     -3.770058      3.353148
  H      -7.991489     -3.798931      6.187109
  H      -8.867562     -2.082976      3.049509
  H      -9.517265      0.303150      2.994629
  H      -9.461498      1.694397      5.043071
  H      -9.091650      2.160963      7.294323
  H      -8.038885     -1.729139      7.280714
  H      -0.404007     -7.184619      6.818894
  H      -0.653516     -6.432903      8.406086
  H       0.818898     -6.095553      7.487442
  H      -0.717959     -4.163787      7.377517
  H      -0.419551     -4.816003      5.775656
  H      -2.713342     -4.002757      6.360832
  H      -2.890759     -6.564375      8.016993
  H      -3.117042     -4.878601      8.524991
  H      -4.797400     -6.361775      6.629048
  H      -6.418774     -7.635540      7.640712
  H      -8.208040     -7.746658      9.364016
  H      -8.435898     -5.964664     11.068334
  H      -7.918011     -3.950280     12.149918
  H      -5.086448     -3.882324      9.299589
  N      -4.896579     -3.269902      5.394306
  H      -5.820033     -2.863945      5.183405
  H      -4.248297     -2.496028      5.566305
  H      -5.016947     -3.789572      6.283781
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.892714723779
  N      -3.399466     -3.864911      2.507552
  C      -2.800243     -4.614093      1.402518
  C      -2.401574     -5.994036      1.903816
  N      -3.488017     -6.543357      2.761253
  C      -4.676247     -6.963776      1.963914
  C      -5.925631     -6.980788      2.836260
  N      -5.892411     -5.828054      3.734615
  Mo     -4.165837     -4.901778      4.007001
  N      -2.857503     -5.734747      5.236680
  C      -2.219424     -6.985830      4.833160
  C      -3.014413     -7.606433      3.688811
  H      -2.191913     -7.715027      5.662030
  H      -1.168528     -6.817481      4.530885
  H      -3.911932     -8.098179      4.088344
  H      -2.422143     -8.359044      3.141894
  H      -6.803145     -6.957852      2.166273
  H      -5.991879     -7.929045      3.401115
  H      -4.800274     -6.216847      1.169055
  H      -4.497713     -7.943882      1.490753
  H      -1.895416     -4.114518      1.017777
  H      -3.497705     -4.694209      0.545721
  H      -1.509694     -5.907272      2.538704
  H      -2.176366     -6.685228      1.074676
  C      -3.057608     -0.168548      1.453720
  C      -2.760203     -1.666344      1.500103
  C      -3.852507     -2.502450      2.184863
  C      -5.209863     -2.547069      1.422476
  N      -6.110651     -1.466388      1.754823
  C      -6.451733     -0.399666      0.939346
  C      -6.415815     -0.461157     -0.467794
  C      -6.827218      0.640877     -1.217483
  C      -7.291321      1.810372     -0.615040
  C      -7.327723      1.873556      0.786512
  S      -7.898906      3.298590      1.671341
  C      -6.897769      0.787237      1.551284
  C      -9.113440     -6.467062      5.803655
  C      -7.998497     -6.762803      4.801681
  C      -7.067230     -5.559253      4.590196
  C      -7.833422     -4.288995      4.128061
  N      -7.944977     -3.358855      5.237184
  C      -8.391651     -2.052322      5.125812
  C      -8.842004     -1.515792      3.905048
  C      -9.239943     -0.177595      3.851645
  C      -9.200887      0.642646      4.976435
  C      -8.751425      0.106340      6.196476
  S      -8.657754      1.066870      7.681045
  C      -8.348326     -1.228626      6.269027
  C      -0.242213     -6.302764      7.379990
  C      -0.889851     -5.075666      6.732763
  C      -2.414360     -5.091899      6.484890
  C      -3.222520     -5.607714      7.690874
  N      -4.651107     -5.653380      7.343600
  C      -5.607820     -5.764246      8.377947
  C      -6.501928     -6.844377      8.401692
  C      -7.503363     -6.895197      9.372339
  C      -7.626189     -5.892728     10.331607
  C      -6.728392     -4.812400     10.315307
  S      -6.811628     -3.479018     11.471175
  C      -5.725737     -4.750127      9.338665
  H      -2.193847      0.379783      1.052749
  H      -3.269896      0.227613      2.458611
  H      -3.921053      0.062353      0.816368
  H      -1.820884     -1.839581      2.051033
  H      -2.599115     -2.038010      0.478148
  H      -4.063359     -2.013056      3.153610
  H      -5.051276     -2.558284      0.336097
  H      -5.678891     -3.515702      1.684173
  H      -6.183920     -1.258477      2.747422
  H      -6.090786     -1.367308     -0.978807
  H      -6.796827      0.580961     -2.307161
  H      -7.617610      2.655758     -1.221078
  H      -8.201789      4.044157      0.583996
  H      -6.915053      0.850814      2.641544
  H      -9.726758     -7.362768      5.972809
  H      -9.784130     -5.671637      5.448621
  H      -8.702641     -6.157423      6.777003
  H      -8.437393     -7.067995      3.838258
  H      -7.398413     -7.613346      5.161740
  H      -6.662782     -5.316208      5.589996
  H      -8.819690     -4.557026      3.701928
  H      -7.259348     -3.804973      3.322988
  H      -7.949741     -3.756919      6.170902
  H      -8.893027     -2.136528      3.011686
  H      -9.590431      0.234972      2.904090
  H      -9.517933      1.683776      4.911026
  H      -9.103683      2.223411      7.139390
  H      -7.979006     -1.647924      7.210780
  H      -0.385669     -7.223512      6.800050
  H      -0.629500     -6.481348      8.392735
  H       0.841115     -6.141305      7.472345
  H      -0.689679     -4.205424      7.378780
  H      -0.400562     -4.848586      5.771822
  H      -2.689502     -4.031136      6.373263
  H      -2.868882     -6.603184      8.014033
  H      -3.087032     -4.919777      8.537018
  H      -4.784322     -6.394151      6.651886
  H      -6.408906     -7.643261      7.662585
  H      -8.198778     -7.736410      9.387058
  H      -8.410405     -5.947593     11.087144
  H      -7.889186     -3.933799     12.150718
  H      -5.045442     -3.895956      9.310120
  N      -4.888222     -3.300328      5.428295
  H      -5.820214     -2.902521      5.232587
  H      -4.241336     -2.524284      5.595870
  H      -4.995546     -3.825625      6.316691
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.893615956871
  N      -3.420988     -3.866743      2.521806
  C      -2.822271     -4.604289      1.408686
  C      -2.416889     -5.987259      1.896151
  N      -3.495080     -6.547612      2.756585
  C      -4.687783     -6.965709      1.966426
  C      -5.931248     -6.986443      2.847139
  N      -5.892091     -5.838930      3.751537
  Mo     -4.165013     -4.913370      4.021767
  N      -2.845576     -5.754125      5.236078
  C      -2.209262     -7.000918      4.817391
  C      -3.011731     -7.614408      3.674444
  H      -2.175354     -7.737259      5.639880
  H      -1.160477     -6.828995      4.509303
  H      -3.905578     -8.110142      4.077342
  H      -2.422047     -8.362833      3.118720
  H      -6.813497     -6.958841      2.183438
  H      -5.995021     -7.937843      3.407443
  H      -4.817895     -6.215992      1.175044
  H      -4.510888     -7.943926      1.488522
  H      -1.920751     -4.097410      1.025881
  H      -3.522604     -4.679322      0.553585
  H      -1.520738     -5.902597      2.525435
  H      -2.194591     -6.670631      1.059615
  C      -3.068068     -0.152243      1.531225
  C      -2.768906     -1.650477      1.559675
  C      -3.869432     -2.498697      2.216351
  C      -5.215480     -2.528845      1.434827
  N      -6.108678     -1.441951      1.766719
  C      -6.453245     -0.377640      0.952075
  C      -6.398799     -0.432057     -0.454568
  C      -6.813548      0.669141     -1.204081
  C      -7.298058      1.830710     -0.603061
  C      -7.351622      1.887409      0.798485
  S      -7.949884      3.302104      1.682633
  C      -6.919015      0.803040      1.563719
  C      -9.115770     -6.457110      5.821950
  C      -8.010337     -6.763737      4.812594
  C      -7.073785     -5.566116      4.599234
  C      -7.830315     -4.294116      4.124789
  N      -7.900911     -3.335401      5.212644
  C      -8.381381     -2.040245      5.075895
  C      -8.860050     -1.544244      3.849353
  C      -9.281882     -0.214871      3.767564
  C      -9.241288      0.634226      4.870614
  C      -8.764451      0.137575      6.096858
  S      -8.665978      1.136476      7.555587
  C      -8.336027     -1.187800      6.196585
  C      -0.223114     -6.342588      7.365343
  C      -0.869373     -5.110199      6.727012
  C      -2.394952     -5.120019      6.486130
  C      -3.198591     -5.638353      7.694421
  N      -4.629367     -5.677962      7.354428
  C      -5.584739     -5.774751      8.392619
  C      -6.493665     -6.843429      8.416873
  C      -7.495978     -6.881171      9.386989
  C      -7.604693     -5.876037     10.345646
  C      -6.692873     -4.807619     10.328088
  S      -6.762255     -3.474449     11.485470
  C      -5.688916     -4.758278      9.352063
  H      -2.199300      0.403412      1.151828
  H      -3.296070      0.229517      2.538301
  H      -3.922298      0.086963      0.884297
  H      -1.836365     -1.829359      2.120213
  H      -2.593591     -2.007479      0.534095
  H      -4.093727     -2.027105      3.190700
  H      -5.039916     -2.532256      0.350988
  H      -5.696893     -3.494880      1.682020
  H      -6.196642     -1.245670      2.760327
  H      -6.056861     -1.331487     -0.966240
  H      -6.768773      0.614398     -2.293565
  H      -7.626618      2.674742     -1.209644
  H      -8.244325      4.050420      0.594818
  H      -6.949176      0.861864      2.653917
  H      -9.738932     -7.344998      5.995361
  H      -9.779828     -5.653819      5.471932
  H      -8.692611     -6.151842      6.791338
  H      -8.454850     -7.068340      3.851634
  H      -7.413567     -7.617134      5.171529
  H      -6.674077     -5.320820      5.600245
  H      -8.831578     -4.552953      3.727595
  H      -7.267264     -3.841991      3.294303
  H      -7.927801     -3.721269      6.152111
  H      -8.908449     -2.186861      2.971640
  H      -9.649990      0.168653      2.814547
  H      -9.575942      1.668174      4.782759
  H      -9.135241      2.273336      6.992130
  H      -7.941998     -1.576346      7.141558
  H      -0.369874     -7.259810      6.780539
  H      -0.608381     -6.526161      8.377941
  H       0.860793     -6.184347      7.456229
  H      -0.663186     -4.244072      7.376734
  H      -0.382713     -4.879779      5.765576
  H      -2.667787     -4.057947      6.380425
  H      -2.847986     -6.636571      8.011509
  H      -3.059440     -4.953635      8.542547
  H      -4.774142     -6.424426      6.671486
  H      -6.410106     -7.642843      7.677206
  H      -8.202107     -7.713277      9.402403
  H      -8.388751     -5.919570     11.102057
  H      -7.852223     -3.913451     12.155454
  H      -4.997748     -3.913009      9.322921
  N      -4.876512     -3.324685      5.457305
  H      -5.816382     -2.934348      5.273414
  H      -4.231278     -2.546712      5.622179
  H      -4.971498     -3.857017      6.343368
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.894520183821
  N      -3.436379     -3.870440      2.532070
  C      -2.839481     -4.598711      1.410889
  C      -2.430064     -5.985287      1.886681
  N      -3.502320     -6.553420      2.750238
  C      -4.700467     -6.967304      1.967230
  C      -5.938155     -6.989229      2.857057
  N      -5.891646     -5.845794      3.767544
  Mo     -4.162284     -4.924109      4.032317
  N      -2.833145     -5.772774      5.231556
  C      -2.200111     -7.017402      4.800750
  C      -3.011622     -7.624256      3.660126
  H      -2.160902     -7.759627      5.617842
  H      -1.153157     -6.844767      4.486711
  H      -3.902512     -8.121962      4.066991
  H      -2.426087     -8.370667      3.097055
  H      -6.825308     -6.956185      2.200008
  H      -6.000619     -7.943625      3.412465
  H      -4.834961     -6.215600      1.178394
  H      -4.527578     -7.944440      1.485403
  H      -1.940531     -4.086873      1.029022
  H      -3.542883     -4.668194      0.557740
  H      -1.529715     -5.904196      2.510448
  H      -2.211544     -6.662167      1.043826
  C      -3.068518     -0.140429      1.599223
  C      -2.771458     -1.639643      1.612016
  C      -3.880437     -2.496727      2.243146
  C      -5.215759     -2.511089      1.443373
  N      -6.100879     -1.418616      1.775152
  C      -6.446021     -0.356190      0.959788
  C      -6.369186     -0.405612     -0.445915
  C      -6.783708      0.694013     -1.198269
  C      -7.289079      1.848519     -0.601971
  C      -7.364500      1.900491      0.799066
  S      -7.992184      3.306238      1.677310
  C      -6.932798      0.818782      1.567805
  C      -9.118805     -6.451490      5.834845
  C      -8.020086     -6.762514      4.819007
  C      -7.080358     -5.568463      4.607640
  C      -7.832277     -4.297128      4.124233
  N      -7.868425     -3.317373      5.195161
  C      -8.382998     -2.032894      5.040653
  C      -8.876291     -1.564623      3.810081
  C      -9.325061     -0.245243      3.711176
  C      -9.298283      0.619483      4.802248
  C      -8.806575      0.150083      6.033017
  S      -8.723161      1.169480      7.478271
  C      -8.350259     -1.164845      6.148508
  C      -0.205954     -6.378411      7.348131
  C      -0.850056     -5.141034      6.717530
  C      -2.376944     -5.144882      6.482410
  C      -3.176398     -5.663963      7.693365
  N      -4.609461     -5.700091      7.361731
  C      -5.562293     -5.780540      8.404972
  C      -6.487132     -6.836132      8.433879
  C      -7.488438     -6.856944      9.405332
  C      -7.580757     -5.846476     10.360463
  C      -6.653669     -4.791575     10.337602
  S      -6.706037     -3.454041     11.491983
  C      -5.649750     -4.759790      9.361264
  H      -2.194183      0.418634      1.238088
  H      -3.307329      0.229747      2.608180
  H      -3.914390      0.109290      0.945070
  H      -1.844909     -1.825290      2.180052
  H      -2.585053     -1.984506      0.582206
  H      -4.117287     -2.041951      3.222086
  H      -5.024832     -2.507208      0.362203
  H      -5.709059     -3.474256      1.676272
  H      -6.204846     -1.234779      2.769363
  H      -6.009998     -1.299229     -0.955547
  H      -6.721429      0.643053     -2.287093
  H      -7.617372      2.690616     -1.211269
  H      -8.274365      4.055295      0.586824
  H      -6.980909      0.872501      2.657595
  H      -9.748367     -7.334513      6.009322
  H      -9.779138     -5.642581      5.490449
  H      -8.686641     -6.151941      6.801993
  H      -8.468494     -7.065234      3.859410
  H      -7.425834     -7.618735      5.175988
  H      -6.687366     -5.322341      5.610590
  H      -8.844837     -4.549494      3.751206
  H      -7.280512     -3.869866      3.273655
  H      -7.933793     -3.700098      6.135315
  H      -8.912444     -2.218707      2.940414
  H      -9.701652      0.118864      2.753967
  H      -9.652594      1.645543      4.700462
  H      -9.213566      2.290875      6.902049
  H      -7.942785     -1.531790      7.096187
  H      -0.356631     -7.292406      6.759234
  H      -0.589200     -6.566084      8.360697
  H       0.878595     -6.223886      7.437328
  H      -0.637595     -4.278450      7.369935
  H      -0.365829     -4.908724      5.755380
  H      -2.647161     -4.081710      6.381378
  H      -2.827103     -6.663150      8.007735
  H      -3.032637     -4.979339      8.540735
  H      -4.766118     -6.451738      6.687414
  H      -6.414476     -7.637886      7.695643
  H      -8.205942     -7.679010      9.424702
  H      -8.363635     -5.875353     11.118750
  H      -7.807382     -3.872367     12.156554
  H      -4.946692     -3.924645      9.328951
  N      -4.861522     -3.341146      5.477707
  H      -5.807599     -2.957736      5.299551
  H      -4.218822     -2.560847      5.640913
  H      -4.945605     -3.880834      6.360764
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.895414741246
  N      -3.447748     -3.873262      2.544101
  C      -2.853077     -4.592462      1.414696
  C      -2.441214     -5.983320      1.878902
  N      -3.509241     -6.557683      2.744610
  C      -4.713504     -6.965525      1.967322
  C      -5.946228     -6.989566      2.865769
  N      -5.892510     -5.850396      3.783169
  Mo     -4.160038     -4.935651      4.042746
  N      -2.823355     -5.793764      5.226885
  C      -2.193387     -7.036375      4.784487
  C      -3.013440     -7.635075      3.644969
  H      -2.149844     -7.784681      5.595746
  H      -1.148139     -6.863561      4.465270
  H      -3.902017     -8.134594      4.054446
  H      -2.432551     -8.379183      3.074062
  H      -6.837440     -6.950885      2.214559
  H      -6.007573     -7.947260      3.415273
  H      -4.851401     -6.210725      1.182091
  H      -4.546048     -7.941006      1.480179
  H      -1.955914     -4.076990      1.033979
  H      -3.559077     -4.655629      0.563379
  H      -1.537112     -5.907656      2.497724
  H      -2.227202     -6.653500      1.029609
  C      -3.058609     -0.130433      1.667914
  C      -2.767926     -1.631021      1.666299
  C      -3.886683     -2.493970      2.272003
  C      -5.211936     -2.490575      1.455003
  N      -6.090165     -1.393793      1.786462
  C      -6.437094     -0.332247      0.971485
  C      -6.338787     -0.373066     -0.433500
  C      -6.754965      0.725830     -1.186181
  C      -7.282700      1.870714     -0.591399
  C      -7.380126      1.913646      0.808766
  S      -8.039897      3.306456      1.683841
  C      -6.947431      0.833163      1.578257
  C      -9.112546     -6.446550      5.860313
  C      -8.021017     -6.758781      4.836673
  C      -7.083701     -5.564317      4.616562
  C      -7.838601     -4.300436      4.117779
  N      -7.833833     -3.289434      5.162533
  C      -8.386408     -2.018382      4.987343
  C      -8.908126     -1.585453      3.756867
  C      -9.391395     -0.279496      3.641078
  C      -9.370868      0.604735      4.716318
  C      -8.849605      0.170535      5.947635
  S      -8.772564      1.216103      7.373991
  C      -8.358327     -1.130618      6.078659
  C      -0.192811     -6.416974      7.332263
  C      -0.834787     -5.174067      6.710488
  C      -2.362744     -5.172552      6.479074
  C      -3.159924     -5.694858      7.690243
  N      -4.594812     -5.726650      7.366176
  C      -5.542950     -5.791600      8.415040
  C      -6.485813     -6.830834      8.449875
  C      -7.481834     -6.833473      9.426893
  C      -7.551218     -5.821066     10.382015
  C      -6.606084     -4.782614     10.353320
  S      -6.627408     -3.444126     11.509093
  C      -5.607605     -4.769018      9.371488
  H      -2.176724      0.428429      1.325109
  H      -3.307302      0.228977      2.678407
  H      -3.894585      0.132390      1.006425
  H      -1.848550     -1.826712      2.242359
  H      -2.570613     -1.963922      0.632992
  H      -4.134850     -2.055216      3.255041
  H      -5.006591     -2.477838      0.376811
  H      -5.716915     -3.451127      1.671998
  H      -6.211673     -1.221517      2.780479
  H      -5.961754     -1.259128     -0.942984
  H      -6.675701      0.681592     -2.274197
  H      -7.612231      2.712157     -1.200925
  H      -8.312660      4.058086      0.592870
  H      -7.015324      0.877427      2.667501
  H      -9.741693     -7.328824      6.040055
  H      -9.775373     -5.637741      5.520238
  H      -8.672884     -6.146867      6.823899
  H      -8.475921     -7.065834      3.881635
  H      -7.424196     -7.613578      5.193444
  H      -6.694642     -5.310175      5.618507
  H      -8.862596     -4.552534      3.778399
  H      -7.304847     -3.901874      3.242346
  H      -7.929256     -3.660953      6.105737
  H      -8.940349     -2.254969      2.898923
  H      -9.790036      0.058569      2.683368
  H      -9.751867      1.619742      4.601172
  H      -9.296289      2.315612      6.785393
  H      -7.928246     -1.470558      7.026322
  H      -0.346783     -7.326780      6.737832
  H      -0.574572     -6.610329      8.344295
  H       0.892269     -6.265707      7.420514
  H      -0.617256     -4.315703      7.366705
  H      -0.352726     -4.938529      5.748064
  H      -2.629983     -4.108086      6.384572
  H      -2.811156     -6.695323      8.000415
  H      -3.010385     -5.012173      8.538119
  H      -4.761618     -6.480687      6.697008
  H      -6.429721     -7.633929      7.711596
  H      -8.212842     -7.643377      9.451074
  H      -8.329500     -5.836083     11.145385
  H      -7.734650     -3.839596     12.177811
  H      -4.890190     -3.946402      9.335760
  N      -4.848858     -3.359475      5.498255
  H      -5.799877     -2.983840      5.322721
  H      -4.210351     -2.576070      5.662024
  H      -4.923580     -3.907666      6.376880
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.896257067953
  N      -3.457088     -3.875605      2.557121
  C      -2.866663     -4.587073      1.420156
  C      -2.453411     -5.981670      1.873638
  N      -3.517105     -6.560814      2.741602
  C      -4.727208     -6.962502      1.969641
  C      -5.955310     -6.988932      2.875396
  N      -5.895443     -5.854813      3.799848
  Mo     -4.160132     -4.946415      4.053458
  N      -2.815926     -5.812864      5.222191
  C      -2.188999     -7.053399      4.770213
  C      -3.016930     -7.644579      3.632163
  H      -2.141295     -7.806721      5.576537
  H      -1.145428     -6.880235      4.445879
  H      -3.903404     -8.145587      4.044271
  H      -2.440920     -8.386424      3.053433
  H      -6.849903     -6.944635      2.229266
  H      -6.015650     -7.949853      3.419058
  H      -4.867945     -6.204422      1.188121
  H      -4.565389     -7.936343      1.477285
  H      -1.970881     -4.069239      1.039556
  H      -3.575956     -4.644231      0.571340
  H      -1.545610     -5.911651      2.487511
  H      -2.244746     -6.646010      1.018437
  C      -3.051427     -0.122847      1.730590
  C      -2.765505     -1.624133      1.715661
  C      -3.891560     -2.491940      2.300440
  C      -5.208311     -2.472343      1.470867
  N      -6.079338     -1.371244      1.804431
  C      -6.428375     -0.309213      0.991596
  C      -6.315256     -0.340541     -0.412814
  C      -6.733352      0.759328     -1.163068
  C      -7.276847      1.895876     -0.566493
  C      -7.389007      1.929105      0.832858
  S      -8.070941      3.310590      1.708607
  C      -6.955064      0.847685      1.600087
  C      -9.109747     -6.441621      5.883843
  C      -8.022685     -6.755227      4.855484
  C      -7.089274     -5.559325      4.624138
  C      -7.849244     -4.306016      4.106004
  N      -7.808025     -3.261732      5.121014
  C      -8.391999     -2.003299      4.920725
  C      -8.935134     -1.606855      3.688574
  C      -9.447210     -0.313544      3.552464
  C      -9.433496      0.591571      4.609985
  C      -8.889936      0.193560      5.843847
  S      -8.820845      1.268153      7.248411
  C      -8.370035     -1.094692      5.994067
  C      -0.179656     -6.447349      7.315690
  C      -0.822780     -5.200775      6.702452
  C      -2.351746     -5.197180      6.475304
  C      -3.145320     -5.723570      7.687251
  N      -4.582165     -5.754074      7.372834
  C      -5.522027     -5.806990      8.428957
  C      -6.480689     -6.831053      8.471104
  C      -7.467750     -6.818901      9.457119
  C      -7.513399     -5.806787     10.413770
  C      -6.552295     -4.783408     10.377849
  S      -6.541863     -3.445380     11.535174
  C      -5.562420     -4.784808      9.387632
  H      -2.164285      0.435923      1.401144
  H      -3.306091      0.226876      2.743036
  H      -3.880748      0.150787      1.065297
  H      -1.851551     -1.828820      2.297105
  H      -2.560350     -1.945744      0.680139
  H      -4.148390     -2.067163      3.287166
  H      -4.991785     -2.450426      0.395135
  H      -5.723415     -3.431070      1.673118
  H      -6.216033     -1.209421      2.798081
  H      -5.925632     -1.219917     -0.924382
  H      -6.642657      0.722470     -2.250452
  H      -7.607713      2.738328     -1.173925
  H      -8.338368      4.066160      0.619111
  H      -7.035866      0.882326      2.688738
  H      -9.735756     -7.324871      6.070109
  H      -9.777025     -5.636098      5.544345
  H      -8.666237     -6.137439      6.844322
  H      -8.482438     -7.069224      3.905034
  H      -7.422201     -7.606572      5.214500
  H      -6.705239     -5.293501      5.624731
  H      -8.883038     -4.560152      3.801501
  H      -7.335511     -3.936547      3.206415
  H      -7.941118     -3.618679      6.066642
  H      -8.963442     -2.293486      2.844138
  H      -9.863674     -0.002654      2.593208
  H      -9.836445      1.596063      4.478627
  H      -9.372234      2.344686      6.643047
  H      -7.924091     -1.407597      6.943824
  H      -0.335447     -7.353655      6.716455
  H      -0.558595     -6.646508      8.327651
  H       0.905715     -6.296805      7.401887
  H      -0.601954     -4.345774      7.361886
  H      -0.344220     -4.961369      5.739231
  H      -2.617469     -4.131799      6.386961
  H      -2.794375     -6.724289      7.993869
  H      -2.989939     -5.041974      8.534905
  H      -4.758476     -6.508030      6.706351
  H      -6.442498     -7.634084      7.731611
  H      -8.210580     -7.617832      9.487037
  H      -8.284938     -5.810663     11.184094
  H      -7.650673     -3.822303     12.211807
  H      -4.832339     -3.973671      9.347538
  N      -4.840432     -3.375169      5.517152
  H      -5.796729     -3.008981      5.340271
  H      -4.208374     -2.587199      5.682732
  H      -4.906086     -3.931248      6.391228
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658521-pCmn/orca E -7130.897002614746
  N      -3.467713     -3.874446      2.572558
  C      -2.882165     -4.578188      1.428749
  C      -2.467638     -5.976052      1.871144
  N      -3.526628     -6.559912      2.741262
  C      -4.742022     -6.955251      1.973429
  C      -5.966091     -6.985540      2.884818
  N      -5.900906     -5.858485      3.817535
  Mo     -4.163341     -4.954969      4.066215
  N      -2.812077     -5.829748      5.219741
  C      -2.187920     -7.067535      4.757936
  C      -3.022412     -7.650692      3.620606
  H      -2.136297     -7.825738      5.559377
  H      -1.146015     -6.892967      4.428955
  H      -3.906928     -8.153710      4.034520
  H      -2.450909     -8.389105      3.033171
  H      -6.863337     -6.935360      2.242769
  H      -6.025562     -7.950054      3.422124
  H      -4.885428     -6.192636      1.196838
  H      -4.585142     -7.926685      1.474738
  H      -1.987518     -4.058253      1.048200
  H      -3.594718     -4.629687      0.582411
  H      -1.556213     -5.911477      2.480114
  H      -2.264837     -6.634547      1.009993
  C      -3.046621     -0.113154      1.794647
  C      -2.764211     -1.614774      1.766429
  C      -3.897326     -2.487189      2.330340
  C      -5.206331     -2.452393      1.489699
  N      -6.071281     -1.347524      1.825034
  C      -6.423772     -0.284883      1.015575
  C      -6.298160     -0.304459     -0.388219
  C      -6.719527      0.797264     -1.133835
  C      -7.278075      1.924578     -0.533083
  C      -7.402740      1.945919      0.865359
  S      -8.105062      3.314569      1.745054
  C      -6.966151      0.862369      1.628025
  C      -9.103695     -6.436617      5.915676
  C      -8.022104     -6.753070      4.882520
  C      -7.095730     -5.554474      4.633356
  C      -7.863052     -4.315476      4.092392
  N      -7.782777     -3.233357      5.070007
  C      -8.392946     -1.987854      4.839227
  C      -8.963003     -1.637161      3.606602
  C      -9.499888     -0.356969      3.442667
  C      -9.483676      0.577476      4.473986
  C      -8.912099      0.225259      5.709155
  S      -8.838652      1.341781      7.080021
  C      -8.367438     -1.049674      5.886120
  C      -0.168559     -6.478617      7.298721
  C      -0.813303     -5.227602      6.696239
  C      -2.343031     -5.221438      6.474367
  C      -3.132529     -5.754549      7.686246
  N      -4.571566     -5.780995      7.382372
  C      -5.501951     -5.825998      8.445884
  C      -6.476466     -6.834451      8.491650
  C      -7.452380     -6.812686      9.488606
  C      -7.471881     -5.807406     10.453007
  C      -6.494819     -4.799357     10.413647
  S      -6.447340     -3.470549     11.580618
  C      -5.516463     -4.809707      9.412147
  H      -2.154709      0.446308      1.479327
  H      -3.309480      0.226203      2.808535
  H      -3.868852      0.169770      1.124746
  H      -1.856637     -1.828807      2.354505
  H      -2.549502     -1.924507      0.729983
  H      -4.161706     -2.075100      3.320418
  H      -4.978705     -2.420563      0.416492
  H      -5.730760     -3.409458      1.677160
  H      -6.223943     -1.195200      2.817714
  H      -5.896333     -1.176324     -0.903325
  H      -6.618977      0.769535     -2.220610
  H      -7.611080      2.769016     -1.136643
  H      -8.367568      4.076726      0.658954
  H      -7.058129      0.886761      2.716021
  H      -9.724305     -7.321589      6.112108
  H      -9.777074     -5.636552      5.575025
  H      -8.656483     -6.123437      6.871564
  H      -8.487798     -7.077602      3.938415
  H      -7.414612     -7.598125      5.244498
  H      -6.715006     -5.271991      5.630633
  H      -8.907369     -4.571167      3.830691
  H      -7.373956     -3.980031      3.166360
  H      -7.943196     -3.566423      6.021344
  H      -8.993550     -2.348004      2.782615
  H      -9.937215     -0.080315      2.482282
  H      -9.904887      1.571313      4.320450
  H      -9.417958      2.389883      6.451362
  H      -7.902077     -1.329246      6.837076
  H      -0.326341     -7.380506      6.693368
  H      -0.544337     -6.684935      8.310440
  H       0.917112     -6.328708      7.382584
  H      -0.589384     -4.376946      7.360199
  H      -0.338841     -4.982532      5.732388
  H      -2.607072     -4.154948      6.393831
  H      -2.780255     -6.757253      7.984934
  H      -2.969669     -5.078260      8.536617
  H      -4.756607     -6.532418      6.715597
  H      -6.459083     -7.633485      7.747073
  H      -8.207349     -7.600172      9.521093
  H      -8.234918     -5.805247     11.231772
  H      -7.554864     -3.833265     12.266933
  H      -4.773998     -4.010018      9.370284
  N      -4.836902     -3.391494      5.538597
  H      -5.798133     -3.034920      5.359098
  H      -4.211861     -2.598483      5.705677
  H      -4.894018     -3.953389      6.409353
