106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.079311271174
  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
  N      -5.602927     -2.112475      5.933395
  H      -6.071690     -1.423643      5.361164
  H      -6.273783     -2.553493      6.547505
  H      -4.886515     -1.661063      6.485353
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.181070065975
  N      -2.980915     -3.705699      2.312675
  C      -2.564205     -4.793233      1.428337
  C      -2.272087     -6.062208      2.224542
  N      -3.396612     -6.394483      3.109533
  C      -4.534677     -7.001106      2.413126
  C      -5.867836     -6.769625      3.170181
  N      -5.935130     -5.489781      3.871595
  Mo     -4.130470     -4.534457      3.887197
  N      -2.937219     -5.015301      5.389116
  C      -2.270284     -6.313797      5.319767
  C      -2.938652     -7.203060      4.251609
  H      -2.331794     -6.843301      6.281028
  H      -1.201884     -6.186958      5.087649
  H      -3.830025     -7.671035      4.684380
  H      -2.250434     -7.997828      3.936157
  H      -6.683739     -6.849917      2.424128
  H      -6.027239     -7.603565      3.878700
  H      -4.616846     -6.522416      1.431107
  H      -4.395842     -8.078824      2.252460
  H      -1.657752     -4.526839      0.866362
  H      -3.354988     -5.000286      0.680742
  H      -1.415643     -5.846526      2.868689
  H      -2.023699     -6.888744      1.546735
  C      -3.857634     -0.990183     -0.256188
  C      -3.372422     -2.359468      0.210025
  C      -3.839166     -2.738022      1.638455
  C      -5.250977     -3.349446      1.769757
  N      -6.287762     -2.508151      2.313980
  C      -6.610398     -1.256472      1.695879
  C      -7.319538     -1.190286      0.490240
  C      -7.682686      0.032278     -0.057422
  C      -7.358454      1.216665      0.582937
  C      -6.660516      1.170749      1.791196
  S      -6.215598      2.620748      2.673490
  C      -6.283133     -0.058315      2.340595
  C      -9.360439     -5.897746      5.771855
  C      -8.144530     -6.338540      4.949601
  C      -7.156856     -5.205373      4.687932
  C      -7.710956     -3.889444      4.177574
  N      -7.509172     -2.934844      5.272569
  C      -7.666535     -1.543815      5.222031
  C      -8.581974     -0.906049      4.369807
  C      -8.839767      0.451837      4.476631
  C      -8.190702      1.239667      5.411815
  C      -7.240454      0.656138      6.253392
  S      -6.350641      1.588572      7.444451
  C      -6.958075     -0.707218      6.161706
  C      -1.209961     -5.408116      8.421355
  C      -1.363876     -4.341699      7.335581
  C      -2.722970     -4.210931      6.587343
  C      -3.931529     -4.380175      7.568006
  N      -5.195607     -4.527338      6.824256
  C      -5.982902     -5.611973      7.362358
  C      -5.650956     -6.950447      7.132049
  C      -6.322122     -7.964020      7.809817
  C      -7.326580     -7.668021      8.714399
  C      -7.688118     -6.333678      8.935086
  S      -8.950043     -5.851315     10.031412
  C      -7.009809     -5.321473      8.252828
  H      -3.458409     -0.775774     -1.245399
  H      -3.526238     -0.211970      0.433762
  H      -4.947133     -0.959690     -0.303032
  H      -2.278679     -2.359574      0.214162
  H      -3.708398     -3.120972     -0.501386
  H      -3.777714     -1.794485      2.217564
  H      -5.597401     -3.815110      0.812643
  H      -5.021971     -4.169182      2.500044
  H      -5.874693     -2.245614      3.207343
  H      -7.573289     -2.126332      0.002733
  H      -8.222844      0.055377     -0.994053
  H      -7.643840      2.165712      0.149420
  H      -6.707284      3.512100      1.802107
  H      -5.724478     -0.062727      3.283414
  H      -9.967188     -6.759109      6.039626
  H      -9.979883     -5.203957      5.202246
  H      -9.043010     -5.385050      6.685242
  H      -8.511079     -6.761327      4.003069
  H      -7.640194     -7.149937      5.487427
  H      -6.691987     -4.877152      5.602121
  H      -8.713667     -3.853085      3.707501
  H      -6.884572     -3.667151      3.518311
  H      -6.586608     -3.299551      5.432054
  H      -9.102137     -1.512689      3.631700
  H      -9.573379      0.896851      3.819026
  H      -8.422300      2.292059      5.492498
  H      -7.014990      2.742450      7.304615
  H      -6.249126     -1.130642      6.861553
  H      -1.427471     -6.411075      8.059262
  H      -1.851752     -5.192752      9.274088
  H      -0.177079     -5.389441      8.766215
  H      -1.182257     -3.366543      7.796058
  H      -0.596566     -4.476153      6.567287
  H      -2.750750     -3.154536      6.236766
  H      -3.760901     -5.264760      8.192057
  H      -3.983531     -3.507597      8.240348
  H      -4.737136     -4.827171      5.925403
  H      -4.842348     -7.176542      6.440754
  H      -6.040944     -8.994778      7.640708
  H      -7.820326     -8.464679      9.254737
  H      -9.221950     -7.065111     10.532576
  H      -7.253685     -4.273469      8.424624
  N      -4.991928     -3.062995      5.132815
  N      -5.568355     -2.103792      5.963882
  H      -6.059487     -1.402544      5.370713
  H      -6.238227     -2.556309      6.583844
  H      -4.849099     -1.642760      6.519771
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.254480146182
  N      -2.996431     -3.694541      2.329111
  C      -2.584330     -4.782118      1.434216
  C      -2.289615     -6.051530      2.225220
  N      -3.414037     -6.386772      3.119995
  C      -4.561921     -6.994845      2.427934
  C      -5.888859     -6.770355      3.192217
  N      -5.952785     -5.489630      3.895619
  Mo     -4.138189     -4.523051      3.905983
  N      -2.934992     -5.015439      5.402916
  C      -2.270795     -6.317415      5.322373
  C      -2.948846     -7.200840      4.259987
  H      -2.327255     -6.852151      6.282018
  H      -1.202121     -6.191320      5.084367
  H      -3.838751     -7.669175      4.698072
  H      -2.264577     -7.997172      3.934804
  H      -6.706469     -6.851976      2.448927
  H      -6.044982     -7.605490      3.900838
  H      -4.648375     -6.514237      1.446210
  H      -4.420355     -8.073510      2.264823
  H      -1.677382     -4.517451      0.868696
  H      -3.376951     -4.985098      0.687714
  H      -1.428156     -5.839631      2.867469
  H      -2.045314     -6.879417      1.544782
  C      -3.837751     -0.961143     -0.237424
  C      -3.370642     -2.337579      0.231150
  C      -3.848517     -2.714844      1.655263
  C      -5.269764     -3.310939      1.778890
  N      -6.301454     -2.452032      2.316012
  C      -6.599618     -1.208252      1.678667
  C      -7.292419     -1.164280      0.461076
  C      -7.637207      0.052440     -0.115648
  C      -7.310663      1.250536      0.507372
  C      -6.629182      1.222795      1.728662
  S      -6.182322      2.687174      2.593174
  C      -6.270864     -0.000686      2.306415
  C      -9.378828     -5.921598      5.817123
  C      -8.163867     -6.354677      4.985815
  C      -7.188287     -5.214689      4.717442
  C      -7.771838     -3.893306      4.192447
  N      -7.573953     -2.909040      5.273410
  C      -7.722659     -1.516632      5.197187
  C      -8.625637     -0.892236      4.323902
  C      -8.873251      0.472110      4.399747
  C      -8.230081      1.280897      5.327297
  C      -7.291450      0.713075      6.195717
  S      -6.414956      1.665098      7.384630
  C      -7.003510     -0.655287      6.135971
  C      -1.157857     -5.463767      8.395720
  C      -1.330764     -4.374259      7.333983
  C      -2.701950     -4.227678      6.615678
  C      -3.889929     -4.422276      7.621722
  N      -5.171334     -4.565092      6.898995
  C      -5.947623     -5.663101      7.418642
  C      -5.616830     -6.996923      7.150347
  C      -6.289510     -8.027475      7.804209
  C      -7.296461     -7.751283      8.718860
  C      -7.653816     -6.419548      8.973026
  S      -8.923131     -5.953137     10.073540
  C      -6.971261     -5.390822      8.319337
  H      -3.428292     -0.748366     -1.226722
  H      -3.501923     -0.184393      0.456406
  H      -4.928009     -0.914708     -0.293486
  H      -2.274674     -2.349686      0.242119
  H      -3.710023     -3.096320     -0.485137
  H      -3.783085     -1.776429      2.239794
  H      -5.620153     -3.769846      0.826859
  H      -5.050571     -4.142826      2.499932
  H      -5.897390     -2.186690      3.218937
  H      -7.549036     -2.108520     -0.014072
  H      -8.165865      0.062430     -1.062942
  H      -7.582545      2.195999      0.050132
  H      -6.654682      3.566439      1.693940
  H      -5.728206      0.006107      3.256971
  H      -9.977908     -6.791215      6.089463
  H     -10.011044     -5.231278      5.251636
  H      -9.062341     -5.406731      6.734919
  H      -8.528138     -6.782211      4.039325
  H      -7.650030     -7.161513      5.523727
  H      -6.724789     -4.886947      5.637177
  H      -8.771112     -3.875414      3.724785
  H      -6.958425     -3.666247      3.521186
  H      -6.641246     -3.259657      5.443849
  H      -9.143761     -1.509677      3.592375
  H      -9.598878      0.909119      3.722469
  H      -8.460129      2.338604      5.381854
  H      -7.079618      2.818334      7.209916
  H      -6.318462     -1.035414      6.869178
  H      -1.383508     -6.462566      8.017710
  H      -1.784857     -5.267208      9.267725
  H      -0.116249     -5.455566      8.725081
  H      -1.139001     -3.406303      7.810494
  H      -0.575372     -4.493684      6.548209
  H      -2.734251     -3.169474      6.284897
  H      -3.698758     -5.321072      8.221671
  H      -3.931480     -3.566106      8.315806
  H      -4.731124     -4.833778      5.978874
  H      -4.811224     -7.207708      6.449407
  H      -6.011564     -9.057786      7.606938
  H      -7.796361     -8.561974      9.238631
  H      -9.204994     -7.180311     10.544417
  H      -7.216105     -4.346286      8.516942
  N      -4.968093     -3.057660      5.124630
  N      -5.538358     -2.100448      5.968898
  H      -6.051191     -1.386680      5.360793
  H      -6.206782     -2.561181      6.594955
  H      -4.816829     -1.629961      6.527516
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.310489692106
  N      -3.012351     -3.685873      2.344165
  C      -2.605902     -4.773498      1.439300
  C      -2.309409     -6.042931      2.225007
  N      -3.433186     -6.379746      3.129253
  C      -4.589494     -6.988917      2.441899
  C      -5.908681     -6.770089      3.212601
  N      -5.967597     -5.488245      3.916092
  Mo     -4.145530     -4.510276      3.923433
  N      -2.932294     -5.013768      5.413736
  C      -2.272325     -6.319878      5.322852
  C      -2.961180     -7.198385      4.267514
  H      -2.323456     -6.858276      6.281419
  H      -1.203797     -6.195612      5.078302
  H      -3.849674     -7.666164      4.710947
  H      -2.281947     -7.996768      3.932830
  H      -6.727786     -6.852798      2.471747
  H      -6.063040     -7.605338      3.922050
  H      -4.678996     -6.506949      1.460287
  H      -4.444834     -8.068204      2.276839
  H      -1.698673     -4.511183      0.870437
  H      -3.400289     -4.972009      0.693885
  H      -1.443312     -5.835778      2.865313
  H      -2.069978     -6.872819      1.543147
  C      -3.809648     -0.933407     -0.221150
  C      -3.365211     -2.317382      0.250565
  C      -3.856539     -2.692431      1.669496
  C      -5.289010     -3.270032      1.784778
  N      -6.313476     -2.393801      2.317131
  C      -6.590972     -1.157344      1.664631
  C      -7.271316     -1.131846      0.438269
  C      -7.599927      0.080166     -0.160817
  C      -7.270112      1.288533      0.447954
  C      -6.601702      1.275127      1.678810
  S      -6.151441      2.750287      2.530057
  C      -6.259772      0.056402      2.278526
  C      -9.396252     -5.958931      5.840442
  C      -8.176911     -6.377823      5.006381
  C      -7.217338     -5.226567      4.736179
  C      -7.832071     -3.907268      4.193656
  N      -7.637089     -2.908651      5.268430
  C      -7.770658     -1.514148      5.180200
  C      -8.662706     -0.899537      4.290368
  C      -8.900937      0.469263      4.339517
  C      -8.263123      1.294584      5.259363
  C      -7.335737      0.739235      6.149136
  S      -6.471261      1.706898      7.337511
  C      -7.041289     -0.632818      6.116564
  C      -1.102995     -5.504618      8.365923
  C      -1.297529     -4.398048      7.324232
  C      -2.681533     -4.238328      6.637634
  C      -3.847436     -4.451239      7.669201
  N      -5.144716     -4.590764      6.967787
  C      -5.914517     -5.694501      7.475280
  C      -5.589975     -7.026084      7.181832
  C      -6.270986     -8.064668      7.816725
  C      -7.282632     -7.797562      8.733836
  C      -7.631478     -6.466655      9.009648
  S      -8.912425     -6.003728     10.104845
  C      -6.937455     -5.429508      8.379890
  H      -3.387971     -0.723802     -1.209115
  H      -3.468676     -0.159178      0.476481
  H      -4.899560     -0.867722     -0.288487
  H      -2.267758     -2.343955      0.269803
  H      -3.708260     -3.072328     -0.470752
  H      -3.786074     -1.759717      2.260385
  H      -5.644694     -3.721749      0.837002
  H      -5.082396     -4.114172      2.494835
  H      -5.917383     -2.129077      3.227335
  H      -7.532002     -2.081522     -0.027466
  H      -8.119730      0.080627     -1.116014
  H      -7.530419      2.230807     -0.027873
  H      -6.607798      3.619585      1.608434
  H      -5.729901      0.070376      3.235155
  H      -9.984245     -6.839144      6.114025
  H     -10.041749     -5.275552      5.277100
  H      -9.087804     -5.442204      6.763251
  H      -8.532310     -6.811630      4.058349
  H      -7.652151     -7.177345      5.546256
  H      -6.761162     -4.896534      5.663538
  H      -8.826978     -3.907287      3.725349
  H      -7.031155     -3.670469      3.509828
  H      -6.702735     -3.252334      5.441789
  H      -9.179707     -1.525002      3.564262
  H      -9.619059      0.899501      3.645798
  H      -8.491075      2.356119      5.292160
  H      -7.136440      2.858949      7.133192
  H      -6.373572     -0.977545      6.880100
  H      -1.337115     -6.500535      7.978438
  H      -1.712303     -5.323643      9.256662
  H      -0.052896     -5.504692      8.676797
  H      -1.094361     -3.435756      7.811499
  H      -0.555948     -4.505710      6.521122
  H      -2.718396     -3.179591      6.321399
  H      -3.639089     -5.360309      8.250141
  H      -3.875333     -3.607373      8.378629
  H      -4.723525     -4.835026      6.032350
  H      -4.785818     -7.230786      6.476732
  H      -6.000195     -9.095971      7.600802
  H      -7.793992     -8.615273      9.236168
  H      -9.210699     -7.239100     10.552135
  H      -7.180147     -4.386801      8.593658
  N      -4.937918     -3.059017      5.110549
  N      -5.499242     -2.113427      5.976262
  H      -6.034087     -1.391841      5.360587
  H      -6.163062     -2.583364      6.608386
  H      -4.778314     -1.633208      6.537912
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.354230551862
  N      -3.029223     -3.682213      2.357523
  C      -2.627539     -4.769552      1.444825
  C      -2.330068     -6.038848      2.226054
  N      -3.453354     -6.376466      3.137270
  C      -4.616019     -6.986630      2.453726
  C      -5.927024     -6.771685      3.231413
  N      -5.978319     -5.488066      3.933476
  Mo     -4.155350     -4.500096      3.937396
  N      -2.934131     -5.013748      5.421369
  C      -2.278265     -6.323445      5.322476
  C      -2.976436     -7.198336      4.274213
  H      -2.324945     -6.863972      6.280494
  H      -1.210029     -6.201204      5.072588
  H      -3.863957     -7.665186      4.721839
  H      -2.302173     -7.998755      3.931568
  H      -6.749097     -6.855288      2.494377
  H      -6.079133     -7.606252      3.942416
  H      -4.707509     -6.504069      1.471970
  H      -4.467977     -8.066228      2.287253
  H      -1.719754     -4.509318      0.874104
  H      -3.422556     -4.964151      0.699414
  H      -1.460705     -5.836518      2.865337
  H      -2.094653     -6.871055      1.544183
  C      -3.776856     -0.909492     -0.205094
  C      -3.356852     -2.301141      0.268186
  C      -3.863378     -2.674409      1.680786
  C      -5.307442     -3.231510      1.785566
  N      -6.322726     -2.339504      2.316102
  C      -6.583368     -1.107573      1.654841
  C      -7.254085     -1.091162      0.422170
  C      -7.567880      0.119911     -0.188631
  C      -7.233924      1.332710      0.413804
  C      -6.576067      1.324746      1.651430
  S      -6.121242      2.803807      2.499161
  C      -6.248613      0.107331      2.262823
  C      -9.397024     -5.985514      5.868107
  C      -8.178746     -6.394631      5.027762
  C      -7.234010     -5.233765      4.753634
  C      -7.878075     -3.918960      4.199833
  N      -7.686365     -2.904632      5.269375
  C      -7.814191     -1.512598      5.158828
  C      -8.696640     -0.913278      4.250281
  C      -8.928946      0.458360      4.269924
  C      -8.297938      1.300843      5.180649
  C      -7.382190      0.758886      6.091223
  S      -6.530503      1.743199      7.278224
  C      -7.082165     -0.615411      6.085091
  C      -1.055126     -5.535398      8.333649
  C      -1.272834     -4.416064      7.309553
  C      -2.669356     -4.247621      6.653824
  C      -3.812917     -4.477245      7.709351
  N      -5.124544     -4.616399      7.029979
  C      -5.887241     -5.724824      7.530056
  C      -5.567008     -7.053944      7.217373
  C      -6.254527     -8.098738      7.836156
  C      -7.270800     -7.840030      8.753445
  C      -7.614232     -6.511151      9.046790
  S      -8.908066     -6.054455     10.136227
  C      -6.910801     -5.466433      8.437463
  H      -3.342084     -0.702630     -1.190124
  H      -3.431006     -0.139455      0.497192
  H      -4.865497     -0.823707     -0.284689
  H      -2.258800     -2.343084      0.296573
  H      -3.702928     -3.050943     -0.458901
  H      -3.787956     -1.747944      2.279316
  H      -5.668331     -3.675122      0.839801
  H      -5.116454     -4.088212      2.483998
  H      -5.933940     -2.079357      3.232416
  H      -7.519867     -2.041979     -0.040596
  H      -8.080744      0.118167     -1.149544
  H      -7.483922      2.274316     -0.072334
  H      -6.563732      3.669326      1.563799
  H      -5.728692      0.120875      3.224490
  H      -9.975692     -6.873061      6.145673
  H     -10.054908     -5.307774      5.309376
  H      -9.090671     -5.468045      6.792637
  H      -8.530278     -6.833697      4.080090
  H      -7.642703     -7.187874      5.567027
  H      -6.782209     -4.903009      5.686820
  H      -8.872158     -3.938495      3.736512
  H      -7.094827     -3.670666      3.496254
  H      -6.747241     -3.230637      5.453051
  H      -9.210183     -1.549907      3.531070
  H      -9.639196      0.878928      3.559503
  H      -8.524033      2.364864      5.191106
  H      -7.195138      2.892984      7.044267
  H      -6.431785     -0.928798      6.877887
  H      -1.295659     -6.529316      7.940362
  H      -1.646412     -5.368726      9.241210
  H       0.002314     -5.540294      8.625459
  H      -1.059768     -3.458362      7.804506
  H      -0.545251     -4.512571      6.490605
  H      -2.712160     -3.188539      6.348722
  H      -3.588128     -5.393862      8.274042
  H      -3.827630     -3.643299      8.430485
  H      -4.721190     -4.838098      6.083053
  H      -4.763567     -7.253886      6.509656
  H      -5.989033     -9.130104      7.605519
  H      -7.791368     -8.663392      9.240235
  H      -9.217951     -7.297151     10.561739
  H      -7.153275     -4.425811      8.663547
  N      -4.910920     -3.063007      5.084693
  N      -5.463425     -2.130668      5.969417
  H      -6.018184     -1.403738      5.352109
  H      -6.121262     -2.609686      6.606519
  H      -4.744376     -1.641814      6.533057
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.389266792019
  N      -3.046127     -3.682806      2.368503
  C      -2.649828     -4.769477      1.449168
  C      -2.351503     -6.038988      2.225971
  N      -3.473714     -6.376477      3.142991
  C      -4.640979     -6.986635      2.462743
  C      -5.943268     -6.773509      3.247151
  N      -5.985361     -5.487962      3.947106
  Mo     -4.164902     -4.491762      3.948685
  N      -2.936034     -5.015396      5.425357
  C      -2.285253     -6.328680      5.319839
  C      -2.992962     -7.200695      4.278832
  H      -2.327535     -6.869907      6.277900
  H      -1.217582     -6.209403      5.064475
  H      -3.879790     -7.665883      4.730356
  H      -2.324159     -8.003487      3.929100
  H      -6.768814     -6.856983      2.514309
  H      -6.093861     -7.606861      3.959879
  H      -4.733363     -6.503551      1.480897
  H      -4.489900     -8.066302      2.294790
  H      -1.741839     -4.511010      0.876837
  H      -3.445466     -4.960300      0.703696
  H      -1.479186     -5.841970      2.864061
  H      -2.120363     -6.873683      1.544747
  C      -3.741626     -0.888903     -0.188764
  C      -3.347027     -2.288407      0.283892
  C      -3.868773     -2.659954      1.689681
  C      -5.324805     -3.194188      1.783148
  N      -6.329075     -2.287806      2.314593
  C      -6.575643     -1.058567      1.647801
  C      -7.237596     -1.046316      0.409800
  C      -7.537850      0.165489     -0.207420
  C      -7.200579      1.379826      0.392777
  C      -6.552699      1.373214      1.636000
  S      -6.094576      2.853060      2.485006
  C      -6.238088      0.155602      2.254111
  C      -9.393989     -6.014922      5.883052
  C      -8.175103     -6.412259      5.038987
  C      -7.245303     -5.240128      4.764502
  C      -7.916955     -3.933440      4.201775
  N      -7.731755     -2.911831      5.270676
  C      -7.854309     -1.522028      5.142532
  C      -8.727105     -0.936947      4.215937
  C      -8.954591      0.436018      4.208538
  C      -8.331322      1.292786      5.111846
  C      -7.428419      0.761924      6.041336
  S      -6.591007      1.761397      7.228782
  C      -7.123693     -0.613959      6.058014
  C      -1.007637     -5.554353      8.299575
  C      -1.249787     -4.427864      7.288705
  C      -2.658840     -4.254737      6.663368
  C      -3.779554     -4.495524      7.742006
  N      -5.104024     -4.635232      7.084699
  C      -5.862586     -5.744156      7.583273
  C      -5.548291     -7.072778      7.260729
  C      -6.245230     -8.118478      7.867789
  C      -7.267183     -7.861182      8.780682
  C      -7.603867     -6.532804      9.083126
  S      -8.912097     -6.076007     10.161434
  C      -6.888281     -5.485719      8.489646
  H      -3.294258     -0.684285     -1.170031
  H      -3.390238     -0.124665      0.518672
  H      -4.828263     -0.782355     -0.279945
  H      -2.249135     -2.346685      0.320744
  H      -3.696516     -3.031847     -0.449241
  H      -3.787706     -1.740233      2.296857
  H      -5.691771     -3.628604      0.837819
  H      -5.151711     -4.063616      2.469162
  H      -5.947594     -2.034603      3.236192
  H      -7.508014     -1.996123     -0.053480
  H      -8.044181      0.164920     -1.173031
  H      -7.441366      2.321730     -0.099537
  H      -6.524231      3.717543      1.540231
  H      -5.727514      0.165478      3.220617
  H      -9.963155     -6.909648      6.162481
  H     -10.063041     -5.343211      5.328585
  H      -9.091550     -5.497920      6.809417
  H      -8.520914     -6.855741      4.090944
  H      -7.627878     -7.198997      5.577359
  H      -6.801324     -4.908861      5.704481
  H      -8.910916     -3.971810      3.743403
  H      -7.152527     -3.670379      3.478248
  H      -6.792035     -3.220991      5.464714
  H      -9.235782     -1.583645      3.502115
  H      -9.655905      0.847487      3.482329
  H      -8.554949      2.358299      5.102683
  H      -7.253857      2.908485      6.967297
  H      -6.489515     -0.902370      6.877817
  H      -1.253494     -6.547851      7.905815
  H      -1.580035     -5.398404      9.222343
  H       0.056341     -5.560988      8.571285
  H      -1.027243     -3.472892      7.786802
  H      -0.536875     -4.515818      6.454944
  H      -2.708019     -3.195865      6.364801
  H      -3.540931     -5.416495      8.295277
  H      -3.780045     -3.667442      8.469630
  H      -4.717911     -4.840474      6.130428
  H      -4.744216     -7.273712      6.553767
  H      -5.986263     -9.150894      7.629406
  H      -7.798869     -8.685898      9.255139
  H      -9.235022     -7.322766     10.570296
  H      -7.129233     -4.445773      8.721049
  N      -4.883829     -3.068774      5.055716
  N      -5.426899     -2.155283      5.963108
  H      -6.000567     -1.426594      5.351587
  H      -6.075764     -2.646375      6.604455
  H      -4.711343     -1.658586      6.529057
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.417533287798
  N      -3.062995     -3.688103      2.377491
  C      -2.672071     -4.773683      1.452968
  C      -2.372937     -6.043810      2.225729
  N      -3.493918     -6.380570      3.146990
  C      -4.664211     -6.989652      2.469043
  C      -5.957808     -6.776293      3.260418
  N      -5.989235     -5.488639      3.958232
  Mo     -4.174857     -4.486460      3.957339
  N      -2.939315     -5.020047      5.426636
  C      -2.294049     -6.336567      5.316145
  C      -3.010819     -7.206342      4.282098
  H      -2.332390     -6.877306      6.274804
  H      -1.227015     -6.220923      5.055749
  H      -3.897329     -7.669276      4.737064
  H      -2.347586     -8.011767      3.926504
  H      -6.787797     -6.858571      2.532720
  H      -6.106762     -7.608179      3.974858
  H      -4.756568     -6.506008      1.487203
  H      -4.510675     -8.069230      2.299431
  H      -1.764041     -4.516353      0.879563
  H      -3.468018     -4.961153      0.707095
  H      -1.498078     -5.852266      2.862643
  H      -2.145859     -6.880980      1.545631
  C      -3.703382     -0.871800     -0.171237
  C      -3.334731     -2.279365      0.298292
  C      -3.872180     -2.649741      1.696620
  C      -5.340222     -3.159054      1.777225
  N      -6.331760     -2.239874      2.311968
  C      -6.566969     -1.011366      1.643146
  C      -7.220523     -0.998583      0.400412
  C      -7.509179      0.215540     -0.218294
  C      -7.170455      1.428985      0.384047
  C      -6.532285      1.419866      1.632184
  S      -6.073565      2.897654      2.487510
  C      -6.228212      0.200548      2.252179
  C      -9.384632     -6.038809      5.896640
  C      -8.167018     -6.425868      5.047702
  C      -7.249776     -5.243328      4.773909
  C      -7.945902     -3.945567      4.207623
  N      -7.771676     -2.917751      5.276737
  C      -7.893753     -1.531043      5.127392
  C      -8.756141     -0.962976      4.180493
  C      -8.980144      0.410139      4.144547
  C      -8.366103      1.281500      5.040678
  C      -7.477833      0.762408      5.989972
  S      -6.656704      1.778310      7.177476
  C      -7.170260     -0.614372      6.029547
  C      -0.962472     -5.566557      8.263559
  C      -1.230025     -4.436360      7.263628
  C      -2.651436     -4.262585      6.668121
  C      -3.748781     -4.512580      7.768655
  N      -5.085025     -4.653781      7.133766
  C      -5.840290     -5.762126      7.634418
  C      -5.531160     -7.090784      7.306447
  C      -6.237378     -8.135732      7.903927
  C      -7.265091     -7.877816      8.810701
  C      -7.595945     -6.549675      9.118822
  S      -8.918368     -6.092746     10.184966
  C      -6.868809     -5.501953      8.538431
  H      -3.243684     -0.668445     -1.147871
  H      -3.346291     -0.115078      0.542293
  H      -4.787361     -0.744470     -0.273439
  H      -2.237674     -2.354578      0.343162
  H      -3.687596     -3.015159     -0.441525
  H      -3.785226     -1.737344      2.313468
  H      -5.713417     -3.582653      0.830603
  H      -5.187654     -4.041598      2.450413
  H      -5.957995     -1.995811      3.238639
  H      -7.494315     -1.945666     -0.066791
  H      -8.009122      0.219051     -1.187893
  H      -7.403656      2.372236     -0.110423
  H      -6.491751      3.763937      1.537673
  H      -5.726556      0.204166      3.223319
  H      -9.946093     -6.938968      6.177474
  H     -10.063254     -5.371384      5.347873
  H      -9.083446     -5.524023      6.824113
  H      -8.509496     -6.871716      4.099566
  H      -7.609392     -7.207581      5.583292
  H      -6.813936     -4.913709      5.720754
  H      -8.941559     -4.003320      3.757035
  H      -7.203487     -3.666576      3.462517
  H      -6.831169     -3.205481      5.487391
  H      -9.257508     -1.621177      3.472022
  H      -9.670874      0.810979      3.401509
  H      -8.586725      2.347732      5.011131
  H      -7.315588      2.922025      6.886827
  H      -6.554037     -0.882121      6.874616
  H      -1.211943     -6.560600      7.872045
  H      -1.516004     -5.419575      9.199999
  H       0.107153     -5.572075      8.514928
  H      -0.999269     -3.482929      7.762322
  H      -0.532021     -4.516411      6.416046
  H      -2.708074     -3.203982      6.373542
  H      -3.497243     -5.435968      8.313029
  H      -3.735319     -3.688004      8.499810
  H      -4.715269     -4.845548      6.174363
  H      -4.725655     -7.294456      6.601703
  H      -5.984266     -9.169110      7.660947
  H      -7.807176     -8.702453      9.274522
  H      -9.252195     -7.342488     10.579094
  H      -7.108593     -4.462305      8.772159
  N      -4.861236     -3.070650      5.025761
  N      -5.395333     -2.176904      5.955237
  H      -5.985886     -1.449906      5.355336
  H      -6.033280     -2.681886      6.600280
  H      -4.684123     -1.673027      6.523400
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.440644104945
  N      -3.078457     -3.698019      2.383376
  C      -2.692864     -4.782082      1.454756
  C      -2.392785     -6.053052      2.223877
  N      -3.512527     -6.388570      3.148346
  C      -4.684666     -6.995415      2.471711
  C      -5.969729     -6.780049      3.270041
  N      -5.989499     -5.490381      3.966064
  Mo     -4.183489     -4.484378      3.962831
  N      -2.941972     -5.027894      5.424643
  C      -2.302794     -6.347493      5.310728
  C      -3.028382     -7.215338      4.283218
  H      -2.337588     -6.886767      6.270483
  H      -1.236399     -6.236290      5.045534
  H      -3.914892     -7.675331      4.741428
  H      -2.370880     -8.023781      3.922881
  H      -6.804803     -6.859921      2.548203
  H      -6.117040     -7.610401      3.986030
  H      -4.776248     -6.510965      1.490053
  H      -4.529536     -8.074823      2.300148
  H      -1.785077     -4.525185      0.880430
  H      -3.489041     -4.966705      0.708419
  H      -1.515467     -5.867021      2.859350
  H      -2.169710     -6.892603      1.545060
  C      -3.662648     -0.858342     -0.153356
  C      -3.319504     -2.274059      0.310379
  C      -3.872607     -2.643912      1.700873
  C      -5.352524     -3.126617      1.767297
  N      -6.330330     -2.196501      2.307165
  C      -6.556687     -0.967435      1.638941
  C      -7.200521     -0.951232      0.391065
  C      -7.479669      0.266079     -0.226020
  C      -7.143027      1.477383      0.382170
  C      -6.515962      1.463524      1.635670
  S      -6.061634      2.937707      2.501551
  C      -6.220134      0.241607      2.254347
  C      -9.372142     -6.059317      5.905076
  C      -8.156188     -6.436882      5.051435
  C      -7.248902     -5.244690      4.780246
  C      -7.966903     -3.956870      4.214785
  N      -7.809237     -2.927267      5.286721
  C      -7.933829     -1.542956      5.118219
  C      -8.784564     -0.992239      4.150127
  C      -9.005940      0.380111      4.087042
  C      -8.402959      1.265183      4.977886
  C      -7.531232      0.757564      5.947274
  S      -6.728527      1.788892      7.136067
  C      -7.222369     -0.619441      6.008132
  C      -0.917849     -5.572405      8.225960
  C      -1.211151     -4.441980      7.234123
  C      -2.644565     -4.271265      6.667491
  C      -3.718869     -4.527137      7.788302
  N      -5.065920     -4.669433      7.175236
  C      -5.820507     -5.774579      7.681621
  C      -5.517923     -7.104622      7.353259
  C      -6.235233     -8.145752      7.943946
  C      -7.268437     -7.882675      8.843036
  C      -7.591861     -6.553378      9.152585
  S      -8.926879     -6.092470     10.205555
  C      -6.851991     -5.508434      8.581644
  H      -3.191360     -0.654949     -1.124889
  H      -3.299784     -0.110635      0.567205
  H      -4.743580     -0.710931     -0.265384
  H      -2.223766     -2.366329      0.362335
  H      -3.675777     -3.001141     -0.436689
  H      -3.779642     -1.739368      2.328074
  H      -5.731818     -3.537555      0.818010
  H      -5.222870     -4.022349      2.427289
  H      -5.965367     -1.963142      3.239082
  H      -7.474982     -1.894785     -0.082808
  H      -7.972112      0.275106     -1.199760
  H      -7.370301      2.422606     -0.111801
  H      -6.468993      3.807584      1.549387
  H      -5.728673      0.237777      3.230644
  H      -9.927691     -6.963729      6.186058
  H     -10.058504     -5.394539      5.362549
  H      -9.070979     -5.548177      6.833656
  H      -8.496518     -6.883166      4.102937
  H      -7.589400     -7.214918      5.583158
  H      -6.822508     -4.918193      5.734556
  H      -8.965317     -4.034492      3.774060
  H      -7.248927     -3.660122      3.448432
  H      -6.869332     -3.192612      5.518211
  H      -9.276251     -1.661511      3.445334
  H      -9.684301      0.770283      3.326690
  H      -8.620275      2.331537      4.928684
  H      -7.381081      2.929206      6.816302
  H      -6.625716     -0.871630      6.876348
  H      -1.169483     -6.568120      7.839409
  H      -1.452882     -5.431956      9.174549
  H       0.156657     -5.574394      8.457166
  H      -0.973285     -3.488661      7.730663
  H      -0.528066     -4.515410      6.373664
  H      -2.709312     -3.213281      6.374266
  H      -3.456392     -5.451095      8.327062
  H      -3.691506     -3.703286      8.519627
  H      -4.711201     -4.852641      6.212805
  H      -4.710597     -7.314442      6.652285
  H      -5.989084     -9.180853      7.700047
  H      -7.821760     -8.704703      9.298676
  H      -9.272040     -7.343305     10.588215
  H      -7.088940     -4.467983      8.814157
  N      -4.842886     -3.066894      4.999463
  N      -5.368210     -2.195284      5.952664
  H      -5.974944     -1.473048      5.370819
  H      -5.992115     -2.717549      6.600709
  H      -4.662171     -1.685043      6.523461
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.460064285461
  N      -3.092817     -3.711859      2.387020
  C      -2.712106     -4.794135      1.455401
  C      -2.410772     -6.065667      2.221843
  N      -3.529406     -6.399419      3.148912
  C      -4.702559     -7.003342      2.472896
  C      -5.979566     -6.784749      3.278026
  N      -5.987353     -5.493165      3.972468
  Mo     -4.191085     -4.485074      3.966497
  N      -2.944237     -5.037904      5.421126
  C      -2.311325     -6.360287      5.305429
  C      -3.045299     -7.226518      4.284111
  H      -2.342933     -6.897260      6.266751
  H      -1.245517     -6.254093      5.035681
  H      -3.932046     -7.682932      4.745531
  H      -2.393516     -8.038308      3.920223
  H      -6.820157     -6.861491      2.562662
  H      -6.124951     -7.613475      3.995602
  H      -4.793072     -6.518016      1.491510
  H      -4.546649     -8.082563      2.299402
  H      -1.804893     -4.537037      0.880090
  H      -3.508517     -4.976714      0.708719
  H      -1.530995     -5.884643      2.855462
  H      -2.191528     -6.907568      1.544485
  C      -3.621799     -0.848617     -0.134668
  C      -3.302627     -2.272319      0.320843
  C      -3.870848     -2.642375      1.703474
  C      -5.362008     -3.097626      1.754824
  N      -6.325356     -2.158244      2.301517
  C      -6.545008     -0.927408      1.636677
  C      -7.178476     -0.904664      0.383552
  C      -7.450089      0.316901     -0.228676
  C      -7.118089      1.524780      0.388919
  C      -6.502631      1.503547      1.647869
  S      -6.056214      2.972339      2.528175
  C      -6.212986      0.277917      2.261827
  C      -9.358330     -6.072646      5.914182
  C      -8.145125     -6.443579      5.055400
  C      -7.244076     -5.243986      4.785938
  C      -7.980748     -3.966704      4.223394
  N      -7.845142     -2.936755      5.297944
  C      -7.975329     -1.554859      5.109823
  C      -8.812718     -1.022717      4.119003
  C      -9.031786      0.348237      4.028853
  C      -8.441424      1.247324      4.915154
  C      -7.588115      0.752347      5.905947
  S      -6.805687      1.799358      7.095911
  C      -7.279883     -0.624348      5.988803
  C      -0.874566     -5.575215      8.187261
  C      -1.192976     -4.446109      7.202365
  C      -2.637793     -4.280872      6.663809
  C      -3.689631     -4.541024      7.803063
  N      -5.046769     -4.683096      7.210963
  C      -5.802310     -5.784022      7.723903
  C      -5.507046     -7.115484      7.395302
  C      -6.235744     -8.152244      7.979554
  C      -7.273234     -7.883063      8.871761
  C      -7.588178     -6.552302      9.183056
  S      -8.932825     -6.087203     10.225094
  C      -6.835956     -5.511163      8.620248
  H      -3.140067     -0.643754     -1.100975
  H      -3.253347     -0.111044      0.593674
  H      -4.699559     -0.682705     -0.254854
  H      -2.208511     -2.381066      0.378654
  H      -3.662256     -2.989976     -0.433835
  H      -3.771964     -1.745975      2.341195
  H      -5.746916     -3.494092      0.801743
  H      -5.257367     -4.006101      2.401420
  H      -5.969577     -1.936884      3.238860
  H      -7.451614     -1.843867     -0.099462
  H      -7.934574      0.333072     -1.206470
  H      -7.340935      2.472853     -0.101778
  H      -6.453632      3.847964      1.576633
  H      -5.732095      0.265244      3.243305
  H      -9.910157     -6.979579      6.195641
  H     -10.050633     -5.409049      5.377920
  H      -9.055124     -5.565232      6.843262
  H      -8.485597     -6.889499      4.107128
  H      -7.570902     -7.219063      5.583155
  H      -6.827214     -4.921253      5.747300
  H      -8.982665     -4.065582      3.794739
  H      -7.288985     -3.652487      3.436494
  H      -6.906767     -3.178250      5.555510
  H      -9.292696     -1.703156      3.416947
  H      -9.695932      0.727111      3.250292
  H      -8.655048      2.313303      4.845437
  H      -7.449115      2.936194      6.745591
  H      -6.705029     -0.864683      6.878358
  H      -1.127517     -6.572946      7.806350
  H      -1.391844     -5.439935      9.146669
  H       0.204107     -5.572514      8.398898
  H      -0.948851     -3.492218      7.695470
  H      -0.524739     -4.513434      6.329779
  H      -2.711198     -3.223643      6.370864
  H      -3.417783     -5.464792      8.337787
  H      -3.648821     -3.716577      8.532931
  H      -4.705892     -4.861304      6.246317
  H      -4.698322     -7.331624      6.697642
  H      -5.997208     -9.188973      7.734667
  H      -7.837491     -8.701882      9.319909
  H      -9.288719     -7.338652     10.596579
  H      -7.068762     -4.469674      8.851751
  N      -4.829438     -3.056858      4.977974
  N      -5.346295     -2.207062      5.954098
  H      -5.968397     -1.492690      5.393931
  H      -5.953293     -2.748972      6.604959
  H      -4.645549     -1.691009      6.527466
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.476756873197
  N      -3.106359     -3.728268      2.388700
  C      -2.729786     -4.808631      1.455064
  C      -2.427051     -6.080086      2.220123
  N      -3.544905     -6.411358      3.149481
  C      -4.718707     -7.011890      2.473605
  C      -5.988416     -6.789388      3.285156
  N      -5.984403     -5.496203      3.978379
  Mo     -4.197979     -4.487343      3.968955
  N      -2.946451     -5.048403      5.417013
  C      -2.319912     -6.373439      5.301072
  C      -3.061805     -7.238241      4.285499
  H      -2.348800     -6.907492      6.264278
  H      -1.254595     -6.272767      5.027052
  H      -3.949105     -7.690405      4.749969
  H      -2.415712     -8.053734      3.919228
  H      -6.834675     -6.862515      2.576603
  H      -6.131644     -7.616489      4.004387
  H      -4.808112     -6.525611      1.492577
  H      -4.562889     -8.090970      2.298333
  H      -1.823427     -4.550912      0.878603
  H      -3.526502     -4.990004      0.708257
  H      -1.544797     -5.903325      2.851498
  H      -2.211500     -6.924379      1.544416
  C      -3.581949     -0.842352     -0.115967
  C      -3.284744     -2.273623      0.329780
  C      -3.867634     -2.644316      1.704695
  C      -5.369079     -3.071998      1.740345
  N      -6.317855     -2.124488      2.294477
  C      -6.531892     -0.891570      1.634000
  C      -7.153440     -0.861414      0.375012
  C      -7.418779      0.364370     -0.231693
  C      -7.093997      1.568646      0.396726
  C      -6.491465      1.539589      1.661659
  S      -6.056444      3.002811      2.557509
  C      -6.206817      0.310197      2.270121
  C      -9.346440     -6.081297      5.923303
  C      -8.136246     -6.447010      5.059283
  C      -7.238110     -5.241932      4.791582
  C      -7.989912     -3.974744      4.233295
  N      -7.881706     -2.946493      5.310754
  C      -8.018514     -1.567232      5.103945
  C      -8.840823     -1.052282      4.090690
  C      -9.056361      0.317246      3.976352
  C      -8.478650      1.228699      4.859746
  C      -7.644754      0.745513      5.871600
  S      -6.882036      1.806136      7.063119
  C      -7.340003     -0.630847      5.974885
  C      -0.833329     -5.573763      8.149910
  C      -1.175853     -4.447425      7.170523
  C      -2.631121     -4.289856      6.658277
  C      -3.661811     -4.553005      7.813825
  N      -5.028090     -4.693293      7.241028
  C      -5.785575     -5.789650      7.760192
  C      -5.497560     -7.122028      7.429912
  C      -6.236923     -8.155045      8.007348
  C      -7.277428     -7.880482      8.894274
  C      -7.583686     -6.548463      9.209010
  S      -8.934832     -6.080332     10.243402
  C      -6.820465     -5.510934      8.653771
  H      -3.090781     -0.634909     -1.077072
  H      -3.208459     -0.115491      0.620622
  H      -4.656587     -0.659944     -0.242861
  H      -2.192413     -2.397801      0.392507
  H      -3.647432     -2.981607     -0.432619
  H      -3.763169     -1.755955      2.352493
  H      -5.758732     -3.452530      0.782653
  H      -5.291180     -3.992252      2.373634
  H      -5.971746     -1.915507      3.237540
  H      -7.423120     -1.796353     -0.117959
  H      -7.894176      0.387534     -1.213882
  H      -7.313246      2.519649     -0.089956
  H      -6.444061      3.884486      1.607329
  H      -5.737679      0.289086      3.257084
  H      -9.896098     -6.989882      6.204496
  H     -10.043170     -5.417443      5.393370
  H      -9.040265     -5.578070      6.853019
  H      -8.478258     -6.891406      4.111212
  H      -7.556372     -7.221165      5.582957
  H      -6.831064     -4.923771      5.759804
  H      -8.995153     -4.095579      3.817254
  H      -7.323845     -3.643555      3.428631
  H      -6.947537     -3.163904      5.600467
  H      -9.308713     -1.742229      3.389857
  H      -9.704931      0.686274      3.180077
  H      -8.687454      2.294155      4.770523
  H      -7.513195      2.940465      6.683295
  H      -6.787864     -0.864631      6.882924
  H      -1.086464     -6.573866      7.775097
  H      -1.334252     -5.442255      9.118654
  H       0.248810     -5.565218      8.343268
  H      -0.926777     -3.492229      7.659165
  H      -0.521867     -4.509249      6.286812
  H      -2.713543     -3.233596      6.364819
  H      -3.382243     -5.476232      8.345654
  H      -3.608585     -3.727223      8.541294
  H      -4.699835     -4.869727      6.274600
  H      -4.688000     -7.343004      6.734458
  H      -6.005944     -9.192970      7.760213
  H      -7.851608     -8.696398      9.335136
  H      -9.300343     -7.332436     10.603343
  H      -7.048453     -4.468565      8.885691
  N      -4.819564     -3.043242      4.959739
  N      -5.328010     -2.215598      5.959134
  H      -5.965510     -1.510216      5.424138
  H      -5.914740     -2.780305      6.612514
  H      -4.631628     -1.695250      6.534762
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.491327230087
  N      -3.119224     -3.746077      2.388448
  C      -2.745616     -4.824607      1.453792
  C      -2.441399     -6.095113      2.219022
  N      -3.558941     -6.423148      3.150335
  C      -4.733215     -7.020135      2.474139
  C      -5.996709     -6.793622      3.291417
  N      -5.981851     -5.499249      3.983955
  Mo     -4.204579     -4.490263      3.970233
  N      -2.949107     -5.058036      5.412609
  C      -2.328679     -6.385597      5.298020
  C      -3.077719     -7.249312      4.287685
  H      -2.355372     -6.916201      6.263399
  H      -1.263733     -6.290631      5.020199
  H      -3.965909     -7.696710      4.754924
  H      -2.437090     -8.068779      3.920296
  H      -6.848439     -6.863086      2.589628
  H      -6.137487     -7.619232      4.012282
  H      -4.821539     -6.532841      1.493549
  H      -4.578194     -8.099158      2.297363
  H      -1.840286     -4.565966      0.876117
  H      -3.542593     -5.005785      0.707027
  H      -1.556801     -5.921627      2.847969
  H      -2.229253     -6.941939      1.545302
  C      -3.542963     -0.838993     -0.098325
  C      -3.265891     -2.277229      0.337270
  C      -3.863530     -2.648897      1.704524
  C      -5.374153     -3.049699      1.723920
  N      -6.308801     -2.094903      2.285714
  C      -6.518065     -0.859900      1.630096
  C      -7.126578     -0.822122      0.364841
  C      -7.386755      0.407564     -0.236300
  C      -7.071115      1.608318      0.403453
  C      -6.482321      1.571526      1.674623
  S      -6.061130      3.029378      2.586040
  C      -6.201680      0.338604      2.277475
  C      -9.337921     -6.087298      5.931435
  C      -8.130716     -6.448417      5.062162
  C      -7.232711     -5.239526      4.797098
  C      -7.995371     -3.980879      4.243719
  N      -7.919661     -2.956631      5.324833
  C      -8.062614     -1.580254      5.100705
  C      -8.868075     -1.079629      4.066253
  C      -9.078358      0.288898      3.932157
  C      -8.512599      1.210034      4.814742
  C      -7.698324      0.736617      5.846396
  S      -6.952986      1.807620      7.039959
  C      -7.400383     -0.639709      5.967122
  C      -0.795398     -5.567638      8.114457
  C      -1.160646     -4.445030      7.139459
  C      -2.625175     -4.296963      6.651375
  C      -3.636425     -4.562402      7.821183
  N      -5.010816     -4.699872      7.265753
  C      -5.770388     -5.791869      7.790963
  C      -5.488645     -7.124773      7.458448
  C      -6.237348     -8.154774      8.029272
  C      -7.280047     -7.875749      8.912137
  C      -7.578382     -6.542763      9.231039
  S      -8.933607     -6.072578     10.260369
  C      -6.805989     -5.508352      8.682386
  H      -3.042685     -0.628450     -1.054099
  H      -3.165520     -0.122889      0.646768
  H      -4.614506     -0.642085     -0.231389
  H      -2.175455     -2.415524      0.404791
  H      -3.630846     -2.975667     -0.432884
  H      -3.754189     -1.768162      2.361643
  H      -5.767314     -3.413124      0.760944
  H      -5.324285     -3.980472      2.344202
  H      -5.972608     -1.898436      3.234643
  H      -7.391141     -1.753103     -0.138192
  H      -7.852301      0.437134     -1.223077
  H      -7.287431      2.562142     -0.078997
  H      -6.439141      3.916934      1.637420
  H      -5.744822      0.309876      3.269938
  H      -9.886632     -6.997154      6.210864
  H     -10.037695     -5.421612      5.408092
  H      -9.028438     -5.589201      6.862379
  H      -8.475095     -6.889744      4.113846
  H      -7.547021     -7.222674      5.581484
  H      -6.835827     -4.927090      5.772225
  H      -9.002955     -4.123376      3.838899
  H      -7.351952     -3.633462      3.425625
  H      -6.993729     -3.151448      5.654403
  H      -9.324303     -1.776671      3.364837
  H      -9.710390      0.650622      3.119380
  H      -8.715144      2.275074      4.708023
  H      -7.568735      2.941013      6.633011
  H      -6.870880     -0.873055      6.890419
  H      -1.047671     -6.570261      7.745577
  H      -1.281763     -5.438855      9.091072
  H       0.289528     -5.552424      8.291247
  H      -0.908123     -3.487953      7.623061
  H      -0.520017     -4.501889      6.245709
  H      -2.717044     -3.241886      6.356869
  H      -3.350568     -5.484945      8.350901
  H      -3.572196     -3.734965      8.545832
  H      -4.693886     -4.877138      6.297666
  H      -4.678463     -7.348996      6.764540
  H      -6.013093     -9.193506      7.779388
  H      -7.862750     -8.689203      9.346344
  H      -9.307403     -7.325295     10.609375
  H      -7.029306     -4.465285      8.915479
  N      -4.812467     -3.028643      4.941821
  N      -5.312329     -2.223881      5.965139
  H      -5.966014     -1.526837      5.458550
  H      -5.874768     -2.814949      6.620383
  H      -4.618439     -1.701510      6.542222
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.504176740373
  N      -3.131567     -3.764237      2.386408
  C      -2.759407     -4.840992      1.451491
  C      -2.453388     -6.109745      2.218203
  N      -3.571010     -6.434203      3.151012
  C      -4.745550     -7.027821      2.473988
  C      -6.004033     -6.798111      3.296276
  N      -5.980154     -5.503105      3.988957
  Mo     -4.211203     -4.493470      3.970254
  N      -2.952338     -5.066523      5.407642
  C      -2.337389     -6.396426      5.295707
  C      -3.092407     -7.259433      4.289991
  H      -2.362302     -6.923297      6.263387
  H      -1.272724     -6.306868      5.014667
  H      -3.981748     -7.701914      4.759564
  H      -2.456755     -8.082899      3.922597
  H      -6.860805     -6.864355      2.600914
  H      -6.141746     -7.622649      4.018511
  H      -4.832995     -6.539298      1.494012
  H      -4.591622     -8.106822      2.295817
  H      -1.855251     -4.580949      0.872666
  H      -3.556491     -5.023093      0.704855
  H      -1.566708     -5.938419      2.844720
  H      -2.244148     -6.959155      1.546742
  C      -3.506155     -0.837112     -0.081468
  C      -3.246922     -2.281644      0.343845
  C      -3.859274     -2.655055      1.703381
  C      -5.377869     -3.030315      1.705949
  N      -6.298991     -2.068821      2.275688
  C      -6.503923     -0.831548      1.625660
  C      -7.098614     -0.785445      0.353940
  C      -7.354168      0.448152     -0.241209
  C      -7.048678      1.645133      0.410476
  C      -6.474071      1.600105      1.687883
  S      -6.067792      3.052307      2.615141
  C      -6.197025      0.363587      2.284667
  C      -9.331870     -6.092349      5.938727
  C      -8.127952     -6.449783      5.063959
  C      -7.228056     -5.238623      4.802228
  C      -7.997527     -3.986763      4.253708
  N      -7.958069     -2.968734      5.338950
  C      -8.106320     -1.595254      5.099253
  C      -8.893501     -1.106258      4.044939
  C      -9.097586      0.261724      3.895149
  C      -8.543532      1.190318      4.778587
  C      -7.748655      0.725094      5.828776
  S      -7.018249      1.803936      7.024426
  C      -7.460186     -0.651378      5.964325
  C      -0.761001     -5.558095      8.080139
  C      -1.147410     -4.439626      7.108862
  C      -2.620050     -4.302218      6.642961
  C      -3.613640     -4.569447      7.825278
  N      -4.995240     -4.703287      7.285311
  C      -5.757078     -5.790832      7.817066
  C      -5.481250     -7.124464      7.483387
  C      -6.238528     -8.151081      8.049053
  C      -7.282608     -7.867061      8.928631
  C      -7.573214     -6.532969      9.250762
  S      -8.930154     -6.059599     10.276917
  C      -6.792856     -5.502082      8.706567
  H      -2.996968     -0.622927     -1.031733
  H      -3.126251     -0.131474      0.672313
  H      -4.574752     -0.627894     -0.220506
  H      -2.158408     -2.432354      0.416337
  H      -3.613048     -2.970794     -0.434159
  H      -3.746083     -1.781488      2.369128
  H      -5.773108     -3.375379      0.737044
  H      -5.356844     -3.970450      2.313449
  H      -5.972645     -1.885313      3.230406
  H      -7.357100     -1.712478     -0.159376
  H      -7.809366      0.484081     -1.232620
  H      -7.262282      2.601904     -0.067288
  H      -6.436139      3.945988      1.668488
  H      -5.752453      0.327551      3.282418
  H      -9.880785     -7.003061      6.215220
  H     -10.033431     -5.423288      5.422301
  H      -9.018580     -5.600224      6.871292
  H      -8.475541     -6.886678      4.115045
  H      -7.542059     -7.225519      5.578604
  H      -6.841259     -4.932948      5.784236
  H      -9.006221     -4.150321      3.857912
  H      -7.372826     -3.623917      3.426553
  H      -7.044967     -3.143952      5.715214
  H      -9.338265     -1.808368      3.341296
  H      -9.712459      0.618209      3.067038
  H      -8.738842      2.255018      4.656092
  H      -7.616032      2.937611      6.592317
  H      -6.952853     -0.889325      6.900099
  H      -1.011808     -6.563138      7.716647
  H      -1.234475     -5.431321      9.063400
  H       0.326136     -5.535923      8.241994
  H      -0.892656     -3.480344      7.587209
  H      -0.519311     -4.492063      6.206016
  H      -2.721780     -3.248484      6.347164
  H      -3.322987     -5.491308      8.353497
  H      -3.539614     -3.740229      8.546904
  H      -4.688425     -4.883832      6.315721
  H      -4.670660     -7.351789      6.790840
  H      -6.020638     -9.190683      7.797250
  H      -7.872889     -8.677752      9.357744
  H      -9.311876     -7.312245     10.617249
  H      -7.011259     -4.458140      8.940322
  N      -4.808298     -3.014675      4.922739
  N      -5.299016     -2.233273      5.970213
  H      -5.970285     -1.543607      5.494465
  H      -5.832699     -2.853548      6.626650
  H      -4.605247     -1.711017      6.547391
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.515660811318
  N      -3.142636     -3.782424      2.381971
  C      -2.770008     -4.857574      1.447613
  C      -2.461994     -6.123829      2.217116
  N      -3.580291     -6.444452      3.150605
  C      -4.754829     -7.035014      2.472035
  C      -6.009849     -6.803200      3.298290
  N      -5.979556     -5.508118      3.992058
  Mo     -4.217725     -4.496809      3.967961
  N      -2.956293     -5.073572      5.401355
  C      -2.346088     -6.405685      5.293662
  C      -3.105397     -7.268515      4.291745
  H      -2.369964     -6.928508      6.263757
  H      -1.281525     -6.321027      5.010410
  H      -3.996296     -7.705994      4.762921
  H      -2.474013     -8.095972      3.925722
  H      -6.870905     -6.867067      2.608570
  H      -6.143935     -7.627209      4.021501
  H      -4.841340     -6.545096      1.492796
  H      -4.602074     -8.114038      2.292648
  H      -1.866928     -4.595641      0.868076
  H      -3.566722     -5.041801      0.700902
  H      -1.573761     -5.953449      2.841598
  H      -2.254823     -6.975898      1.548308
  C      -3.470491     -0.836863     -0.066965
  C      -3.226826     -2.286853      0.348768
  C      -3.854351     -2.662574      1.700297
  C      -5.379751     -3.014159      1.685086
  N      -6.288432     -2.046448      2.262225
  C      -6.489387     -0.806956      1.618073
  C      -7.068649     -0.752414      0.339341
  C      -7.319990      0.484911     -0.249843
  C      -7.026427      1.678097      0.414214
  C      -6.467422      1.624837      1.698252
  S      -6.078209      3.071411      2.641664
  C      -6.193644      0.384882      2.289023
  C      -9.327644     -6.099396      5.943168
  C      -8.127346     -6.452865      5.062236
  C      -7.224495     -5.240228      4.805738
  C      -7.998220     -3.992699      4.263711
  N      -7.997094     -2.984054      5.354941
  C      -8.149105     -1.612840      5.104062
  C      -8.917697     -1.130931      4.032648
  C      -9.114804      0.237240      3.873046
  C      -8.571451      1.169812      4.759752
  C      -7.794672      0.709426      5.825736
  S      -7.075318      1.791940      7.024357
  C      -7.517853     -0.667584      5.971305
  C      -0.731146     -5.543789      8.047832
  C      -1.136803     -4.430393      7.078755
  C      -2.616267     -4.304830      6.632195
  C      -3.594338     -4.572796      7.825283
  N      -4.982123     -4.702876      7.298569
  C      -5.746603     -5.785253      7.838248
  C      -5.476660     -7.120327      7.506291
  C      -6.242150     -8.142200      8.069533
  C      -7.286933     -7.851302      8.945995
  C      -7.569761     -6.515504      9.268545
  S      -8.926348     -6.036025     10.292468
  C      -6.782189     -5.489399      8.725502
  H      -2.952063     -0.618879     -1.011355
  H      -3.090193     -0.140842      0.695513
  H      -4.536277     -0.617591     -0.212624
  H      -2.140222     -2.448091      0.427194
  H      -3.592500     -2.967347     -0.437115
  H      -3.738775     -1.795526      2.373854
  H      -5.775221     -3.339999      0.709678
  H      -5.387996     -3.962375      2.280216
  H      -5.972057     -1.876105      3.222552
  H      -7.319470     -1.675673     -0.184453
  H      -7.763620      0.526857     -1.246269
  H      -7.237447      2.637759     -0.058837
  H      -6.436388      3.971105      1.696843
  H      -5.762180      0.342146      3.292220
  H      -9.877650     -7.010945      6.214823
  H     -10.029979     -5.425159      5.434673
  H      -9.010162     -5.614923      6.878108
  H      -8.478808     -6.883184      4.111956
  H      -7.540418     -7.231764      5.570896
  H      -6.847209     -4.942869      5.794653
  H      -9.006736     -4.176015      3.874076
  H      -7.388355     -3.613929      3.431824
  H      -7.102348     -3.143931      5.782789
  H      -9.352054     -1.835079      3.324624
  H      -9.712848      0.591709      3.031836
  H      -8.758650      2.234518      4.624962
  H      -7.653284      2.927622      6.571114
  H      -7.030799     -0.915785      6.916423
  H      -0.979655     -6.551385      7.689726
  H      -1.193887     -5.417883      9.036349
  H       0.357623     -5.514295      8.196935
  H      -0.881298     -3.468364      7.551363
  H      -0.519886     -4.479463      6.168072
  H      -2.728135     -3.252740      6.334387
  H      -3.300493     -5.493714      8.353194
  H      -3.511824     -3.741319      8.543321
  H      -4.683984     -4.889625      6.327979
  H      -4.665814     -7.351992      6.815384
  H      -6.030529     -9.183154      7.818100
  H      -7.884163     -8.658269      9.372505
  H      -9.316219     -7.287396     10.627988
  H      -6.995273     -4.444059      8.957971
  N      -4.807152     -3.002287      4.900508
  N      -5.287679     -2.246385      5.973674
  H      -5.978164     -1.562399      5.532463
  H      -5.788131     -2.898636      6.629651
  H      -4.591192     -1.726868      6.549413
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.526064893802
  N      -3.152054     -3.801427      2.375738
  C      -2.776823     -4.875274      1.442844
  C      -2.466702     -6.138300      2.216538
  N      -3.586425     -6.454686      3.149689
  C      -4.760736     -7.042500      2.468893
  C      -6.014156     -6.809449      3.297803
  N      -5.980507     -5.514518      3.993129
  Mo     -4.224440     -4.500770      3.963486
  N      -2.961549     -5.079559      5.394200
  C      -2.355330     -6.413745      5.292862
  C      -3.116827     -7.277145      4.293870
  H      -2.379217     -6.932011      6.265601
  H      -1.290587     -6.333356      5.008781
  H      -4.009877     -7.709435      4.765670
  H      -2.488884     -8.108648      3.930920
  H      -6.878365     -6.872147      2.612460
  H      -6.144328     -7.633342      4.021670
  H      -4.845972     -6.551274      1.490356
  H      -4.609189     -8.121635      2.288727
  H      -1.874515     -4.611013      0.863322
  H      -3.572418     -5.062860      0.695599
  H      -1.577624     -5.967552      2.839650
  H      -2.260504     -6.993203      1.550966
  C      -3.436050     -0.838860     -0.054690
  C      -3.205357     -2.293427      0.352381
  C      -3.848444     -2.672100      1.695544
  C      -5.379590     -3.002121      1.661328
  N      -6.276821     -2.028793      2.245805
  C      -6.475182     -0.786633      1.609175
  C      -7.039584     -0.722373      0.323952
  C      -7.288549      0.519091     -0.257430
  C      -7.007969      1.707775      0.420220
  C      -6.463641      1.645053      1.710183
  S      -6.092332      3.085049      2.670952
  C      -6.191301      0.401270      2.293176
  C      -9.325163     -6.105453      5.945775
  C      -8.129168     -6.455751      5.057942
  C      -7.221871     -5.243008      4.807373
  C      -7.997075     -3.997303      4.272086
  N      -8.035803     -2.999273      5.369615
  C      -8.189890     -1.630158      5.111331
  C      -8.939211     -1.151245      4.024815
  C      -9.128586      0.217775      3.860252
  C      -8.594921      1.151137      4.752464
  C      -7.835626      0.692197      5.832202
  S      -7.124063      1.774669      7.034915
  C      -7.572732     -0.685764      5.984057
  C      -0.705877     -5.524630      8.017463
  C      -1.129312     -4.417300      7.049178
  C      -2.614494     -4.304818      6.619329
  C      -3.579104     -4.572766      7.821623
  N      -4.972187     -4.700028      7.306117
  C      -5.738693     -5.777053      7.855148
  C      -5.473322     -7.113933      7.527642
  C      -6.245574     -8.130505      8.091204
  C      -7.290720     -7.831986      8.964651
  C      -7.567112     -6.494162      9.284763
  S      -8.922270     -6.007025     10.306799
  C      -6.773969     -5.473253      8.739865
  H      -2.908099     -0.616895     -0.992852
  H      -3.057640     -0.151266      0.716334
  H      -4.499251     -0.611948     -0.207781
  H      -2.120596     -2.463141      0.437840
  H      -3.568800     -2.966087     -0.441349
  H      -3.732180     -1.810941      2.376194
  H      -5.773323     -3.308002      0.678878
  H      -5.417399     -3.957027      2.244359
  H      -5.969660     -1.872538      3.211480
  H      -7.281919     -1.641449     -0.211079
  H      -7.721197      0.567773     -1.258392
  H      -7.217740      2.670707     -0.046667
  H      -6.441965      3.991553      1.729487
  H      -5.771431      0.351396      3.301008
  H      -9.877518     -7.017362      6.211481
  H     -10.027116     -5.424349      5.446012
  H      -9.002726     -5.629993      6.883538
  H      -8.485422     -6.877940      4.105950
  H      -7.542575     -7.239345      5.559704
  H      -6.853000     -4.954537      5.802873
  H      -9.003970     -4.198877      3.885127
  H      -7.397904     -3.603081      3.439074
  H      -7.165584     -3.147044      5.853577
  H      -9.364041     -1.854810      3.310499
  H      -9.709930      0.573151      3.007763
  H      -8.772884      2.216285      4.608480
  H      -7.680237      2.913898      6.563648
  H      -7.104466     -0.948827      6.935695
  H      -0.951161     -6.534975      7.664811
  H      -1.159814     -5.398688      9.010088
  H       0.384057     -5.487315      8.155730
  H      -0.874539     -3.451971      7.515550
  H      -0.522311     -4.464023      6.131757
  H      -2.736752     -3.254727      6.318673
  H      -3.283129     -5.492415      8.350261
  H      -3.489638     -3.738631      8.535675
  H      -4.681327     -4.895365      6.335079
  H      -4.662242     -7.350459      6.838532
  H      -6.039127     -9.173089      7.842371
  H      -7.893541     -8.634929      9.390890
  H      -9.319299     -7.256385     10.641233
  H      -6.982459     -4.426252      8.969145
  N      -4.809617     -2.991427      4.873232
  N      -5.279025     -2.262963      5.973552
  H      -5.989232     -1.583101      5.569600
  H      -5.743431     -2.949087      6.627619
  H      -4.577361     -1.748383      6.546176
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.535598357464
  N      -3.159997     -3.821201      2.367720
  C      -2.779927     -4.894064      1.437100
  C      -2.467343     -6.153147      2.216259
  N      -3.589060     -6.464846      3.148272
  C      -4.763046     -7.050292      2.464911
  C      -6.016732     -6.816902      3.295122
  N      -5.983108     -5.522208      3.992014
  Mo     -4.231327     -4.505020      3.956819
  N      -2.967915     -5.083848      5.386343
  C      -2.365139     -6.420028      5.293712
  C      -3.126467     -7.284924      4.296664
  H      -2.390245     -6.933116      6.269381
  H      -1.299880     -6.343210      5.010366
  H      -4.022350     -7.711784      4.767954
  H      -2.501065     -8.120551      3.938681
  H      -6.882806     -6.879890      2.612631
  H      -6.142785     -7.641094      4.019334
  H      -4.846708     -6.558055      1.486915
  H      -4.612619     -8.129615      2.284546
  H      -1.878076     -4.626938      0.858361
  H      -3.573563     -5.086203      0.688805
  H      -1.578139     -5.980570      2.838659
  H      -2.260848     -7.011040      1.554521
  C      -3.404153     -0.843485     -0.045540
  C      -3.183205     -2.301667      0.354022
  C      -3.841782     -2.683678      1.688641
  C      -5.377550     -2.994555      1.634370
  N      -6.264353     -2.016165      2.225617
  C      -6.461184     -0.771201      1.597528
  C      -7.010759     -0.696542      0.306100
  C      -7.258717      0.549208     -0.266383
  C      -6.992254      1.732907      0.425587
  C      -6.462299      1.660043      1.721065
  S      -6.109896      3.092884      2.699809
  C      -6.190103      0.412302      2.295310
  C      -9.325072     -6.113315      5.943188
  C      -8.133077     -6.459446      5.048498
  C      -7.220581     -5.247172      4.806479
  C      -7.994828     -4.000514      4.279242
  N      -8.073366     -3.016082      5.384912
  C      -8.227222     -1.648212      5.125146
  C      -8.958007     -1.167283      4.026727
  C      -9.139329      0.203264      3.862911
  C      -8.613601      1.133668      4.763054
  C      -7.870000      0.671840      5.853184
  S      -7.162225      1.749881      7.061459
  C      -7.622318     -0.707553      6.006381
  C      -0.685227     -5.499182      7.989912
  C      -1.124651     -4.399355      7.020328
  C      -2.614426     -4.301086      6.604165
  C      -3.567910     -4.567725      7.814069
  N      -4.965345     -4.693661      7.307455
  C      -5.733861     -5.764582      7.867212
  C      -5.472207     -7.103781      7.547200
  C      -6.250449     -8.114098      8.113656
  C      -7.295915     -7.806611      8.983607
  C      -7.566813     -6.466234      9.297979
  S      -8.920010     -5.969302     10.317577
  C      -6.769000     -5.451316      8.748487
  H      -2.866827     -0.617263     -0.977336
  H      -3.029894     -0.162743      0.733570
  H      -4.465186     -0.611650     -0.206621
  H      -2.100111     -2.477555      0.447400
  H      -3.542683     -2.967651     -0.447222
  H      -3.726596     -1.827633      2.375488
  H      -5.767609     -3.280317      0.644558
  H      -5.444727     -3.954691      2.205856
  H      -5.965415     -1.874664      3.196266
  H      -7.243642     -1.611189     -0.240621
  H      -7.680486      0.605013     -1.271641
  H      -7.201737      2.699257     -0.034304
  H      -6.451951      4.006543      1.762513
  H      -5.781030      0.355097      3.307237
  H      -9.880685     -7.025679      6.200503
  H     -10.025514     -5.423689      5.453050
  H      -8.998044     -5.649082      6.884936
  H      -8.493816     -6.871178      4.093680
  H      -7.547952     -7.249361      5.541993
  H      -6.859689     -4.968632      5.808654
  H      -8.998645     -4.217531      3.890461
  H      -7.402117     -3.590022      3.449167
  H      -7.234234     -3.157653      5.926400
  H      -9.375031     -1.867247      3.304322
  H      -9.705280      0.562940      3.001867
  H      -8.781661      2.199813      4.614246
  H      -7.695973      2.894278      6.576884
  H      -7.169795     -0.989704      6.961060
  H      -0.926363     -6.512645      7.643324
  H      -1.132467     -5.371862      8.985444
  H       0.405436     -5.453625      8.119476
  H      -0.872046     -3.430023      7.479611
  H      -0.526016     -4.445260      6.097402
  H      -2.746881     -3.253458      6.299332
  H      -3.270834     -5.485541      8.344901
  H      -3.473201     -3.730242      8.523452
  H      -4.680433     -4.900370      6.336857
  H      -4.660797     -7.346252      6.860437
  H      -6.048434     -9.158737      7.869953
  H      -7.903534     -8.604919      9.411753
  H      -9.323764     -7.215802     10.654538
  H      -6.973337     -4.402258      8.972215
  N      -4.815231     -2.981247      4.839416
  N      -5.271491     -2.284294      5.970504
  H      -6.001310     -1.607394      5.606885
  H      -5.696934     -3.005358      6.621097
  H      -4.562302     -1.776594      6.537828
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.544350066095
  N      -3.167406     -3.841742      2.358011
  C      -2.780080     -4.913617      1.430067
  C      -2.464020     -6.168218      2.215431
  N      -3.587768     -6.475141      3.145873
  C      -4.761182     -7.058871      2.460090
  C      -6.016522     -6.826992      3.290674
  N      -5.986777     -5.532433      3.988589
  Mo     -4.238237     -4.509443      3.948209
  N      -2.974663     -5.086620      5.378006
  C      -2.375125     -6.424716      5.295861
  C      -3.133816     -7.291931      4.299526
  H      -2.402683     -6.932289      6.274588
  H      -1.309002     -6.350684      5.014805
  H      -4.033226     -7.713225      4.769024
  H      -2.510015     -8.131670      3.948326
  H      -6.883217     -6.892196      2.609622
  H      -6.137607     -7.652106      4.014754
  H      -4.843611     -6.565887      1.482497
  H      -4.611218     -8.138302      2.279887
  H      -1.878586     -4.642563      0.852826
  H      -3.570949     -5.111352      0.680266
  H      -1.575298     -5.992207      2.837537
  H      -2.255818     -7.029006      1.557814
  C      -3.374041     -0.849886     -0.039022
  C      -3.160490     -2.310965      0.353998
  C      -3.834739     -2.696879      1.679766
  C      -5.374129     -2.990709      1.604657
  N      -6.251201     -2.007885      2.203064
  C      -6.448042     -0.759278      1.586128
  C      -6.983121     -0.671443      0.289069
  C      -7.231464      0.579668     -0.271328
  C      -6.980057      1.756687      0.437529
  C      -6.463979      1.670849      1.737879
  S      -6.131168      3.094203      2.737513
  C      -6.190589      0.418121      2.300272
  C      -9.325831     -6.123538      5.937587
  C      -8.138102     -6.465415      5.035776
  C      -7.220036     -5.254290      4.803037
  C      -7.992852     -4.005446      4.285575
  N      -8.106698     -3.037018      5.400545
  C      -8.259505     -1.669492      5.143819
  C      -8.974627     -1.184570      4.036508
  C      -9.148809      0.187544      3.875519
  C      -8.628959      1.113992      4.783018
  C      -7.898334      0.647965      5.880777
  S      -7.190894      1.720607      7.093478
  C      -7.665653     -0.732758      6.033688
  C      -0.668465     -5.470058      7.964454
  C      -1.121443     -4.378414      6.991992
  C      -2.614749     -4.294519      6.586807
  C      -3.559311     -4.558625      7.802818
  N      -4.960193     -4.684129      7.302908
  C      -5.732289     -5.747017      7.874686
  C      -5.475901     -7.089412      7.565030
  C      -6.261221     -8.091153      8.136790
  C      -7.306303     -7.771577      9.002863
  C      -7.570186     -6.427713      9.308443
  S      -8.919808     -5.916911     10.325548
  C      -6.766894     -5.420963      8.751619
  H      -2.827246     -0.619150     -0.964163
  H      -3.005892     -0.174770      0.747875
  H      -4.433128     -0.615152     -0.208816
  H      -2.078953     -2.491225      0.456277
  H      -3.514427     -2.971151     -0.454579
  H      -3.722087     -1.845467      2.372276
  H      -5.758849     -3.255812      0.607146
  H      -5.470444     -3.955010      2.164923
  H      -5.958929     -1.882354      3.178255
  H      -7.205690     -1.580417     -0.271251
  H      -7.642595      0.644740     -1.280449
  H      -7.190224      2.727300     -0.012939
  H      -6.466575      4.016970      1.806795
  H      -5.791219      0.351529      3.315526
  H      -9.885490     -7.036042      6.185523
  H     -10.023943     -5.424380      5.457671
  H      -8.993942     -5.671683      6.883601
  H      -8.503698     -6.865323      4.077806
  H      -7.555101     -7.262612      5.519921
  H      -6.865853     -4.985835      5.811142
  H      -8.993038     -4.235925      3.892988
  H      -7.405211     -3.577640      3.460536
  H      -7.300605     -3.179885      5.994355
  H      -9.385720     -1.880041      3.306367
  H      -9.701934      0.552197      3.008224
  H      -8.787469      2.181226      4.631321
  H      -7.702935      2.870228      6.597877
  H      -7.225285     -1.034904      6.988688
  H      -0.905227     -6.486683      7.624093
  H      -1.110966     -5.340322      8.961835
  H       0.422561     -5.416661      8.087400
  H      -0.871767     -3.404776      7.443720
  H      -0.529714     -4.424984      6.064684
  H      -2.756698     -3.249644      6.276774
  H      -3.262483     -5.474259      8.337082
  H      -3.460710     -3.717303      8.507075
  H      -4.680352     -4.905267      6.333498
  H      -4.664613     -7.340325      6.881080
  H      -6.064887     -9.138561      7.900593
  H      -7.919308     -8.563576      9.435023
  H      -9.331848     -7.159114     10.668251
  H      -6.965593     -4.369158      8.967533
  N      -4.822946     -2.969722      4.797307
  N      -5.263717     -2.307668      5.963172
  H      -6.012383     -1.634722      5.641115
  H      -5.647769     -3.062528      6.610982
  H      -4.545299     -1.806924      6.521627
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.552316302178
  N      -3.177606     -3.861579      2.349176
  C      -2.781062     -4.931792      1.423439
  C      -2.459604     -6.182093      2.214389
  N      -3.584321     -6.485282      3.143562
  C      -4.757301     -7.067875      2.456262
  C      -6.014708     -6.839970      3.287159
  N      -5.991417     -5.545438      3.985124
  Mo     -4.246260     -4.513827      3.940612
  N      -2.981672     -5.088700      5.371324
  C      -2.384954     -6.428335      5.299278
  C      -3.139324     -7.298293      4.302522
  H      -2.415478     -6.930955      6.280688
  H      -1.317822     -6.355913      5.021332
  H      -4.042395     -7.714480      4.769474
  H      -2.516241     -8.141733      3.958892
  H      -6.881229     -6.908856      2.606636
  H      -6.130041     -7.666698      4.010541
  H      -4.839886     -6.573891      1.479241
  H      -4.606894     -8.147161      2.275709
  H      -1.880377     -4.655044      0.847966
  H      -3.568876     -5.135554      0.672126
  H      -1.571532     -6.001318      2.836011
  H      -2.248583     -7.045041      1.560249
  C      -3.351146     -0.855364     -0.031595
  C      -3.142123     -2.318820      0.354973
  C      -3.830791     -2.709734      1.672039
  C      -5.372710     -2.988385      1.576557
  N      -6.240092     -2.001407      2.183067
  C      -6.436811     -0.748766      1.578546
  C      -6.958658     -0.645669      0.276856
  C      -7.206800      0.611556     -0.269666
  C      -6.968228      1.780537      0.456736
  C      -6.464272      1.679652      1.760831
  S      -6.147331      3.091821      2.781736
  C      -6.190510      0.421190      2.309724
  C      -9.327243     -6.135347      5.932059
  C      -8.144056     -6.473151      5.022853
  C      -7.219899     -5.263967      4.798949
  C      -7.990019     -4.012258      4.290192
  N      -8.135371     -3.058230      5.412174
  C      -8.285961     -1.691071      5.159869
  C      -8.986722     -1.203023      4.044206
  C      -9.154933      0.170107      3.884385
  C      -8.640251      1.093720      4.797376
  C      -7.921589      0.624628      5.902220
  S      -7.213434      1.693889      7.117098
  C      -7.703475     -0.756967      6.057423
  C      -0.652950     -5.440263      7.940787
  C      -1.118672     -4.356689      6.965435
  C      -2.614939     -4.287341      6.569962
  C      -3.551490     -4.549458      7.791174
  N      -4.954887     -4.675944      7.296540
  C      -5.731406     -5.729859      7.880568
  C      -5.481436     -7.075657      7.581786
  C      -6.274428     -8.067771      8.159596
  C      -7.318529     -7.734892      9.021823
  C      -7.574311     -6.387308      9.317896
  S      -8.919473     -5.860951     10.332536
  C      -6.764984     -5.389693      8.753130
  H      -2.795841     -0.619301     -0.950269
  H      -2.990210     -0.185001      0.762689
  H      -4.408740     -0.619624     -0.209590
  H      -2.061902     -2.501654      0.465922
  H      -3.489765     -2.973794     -0.460634
  H      -3.721442     -1.862847      2.370091
  H      -5.751169     -3.231897      0.571281
  H      -5.497156     -3.956315      2.125407
  H      -5.952706     -1.892086      3.162215
  H      -7.172401     -1.547937     -0.297549
  H      -7.608373      0.687579     -1.281875
  H      -7.178446      2.755999      0.016959
  H      -6.475862      4.024979      1.858999
  H      -5.798409      0.343529      3.327052
  H      -9.891486     -7.047621      6.170246
  H     -10.022508     -5.426176      5.462793
  H      -8.990205     -5.696572      6.882417
  H      -8.514769     -6.860707      4.061723
  H      -7.563694     -7.278092      5.497110
  H      -6.870712     -5.004881      5.811824
  H      -8.985585     -4.254693      3.891081
  H      -7.405101     -3.568313      3.471608
  H      -7.364752     -3.207145      6.053370
  H      -9.392493     -1.895039      3.307785
  H      -9.696636      0.538212      3.011343
  H      -8.789485      2.161775      4.642144
  H      -7.703973      2.847507      6.609120
  H      -7.273093     -1.076533      7.011979
  H      -0.884819     -6.459886      7.606081
  H      -1.091690     -5.308466      8.939591
  H       0.438213     -5.378941      8.058160
  H      -0.872704     -3.378833      7.409961
  H      -0.533165     -4.404093      6.034259
  H      -2.766321     -3.245199      6.254824
  H      -3.255092     -5.463030      8.328684
  H      -3.450557     -3.704663      8.490926
  H      -4.680158     -4.912892      6.328486
  H      -4.670864     -7.336082      6.900473
  H      -6.084734     -9.118123      7.931394
  H      -7.937342     -8.519829      9.458531
  H      -9.340915     -7.098180     10.681693
  H      -6.957015     -4.335087      8.961128
  N      -4.832337     -2.956032      4.750290
  N      -5.255955     -2.328894      5.952225
  H      -6.021701     -1.662066      5.669426
  H      -5.597786     -3.113945      6.600033
  H      -4.527745     -1.832831      6.497874
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.559307547806
  N      -3.192096     -3.878683      2.344096
  C      -2.785320     -4.945340      1.418768
  C      -2.456483     -6.192675      2.212614
  N      -3.580337     -6.494641      3.141080
  C      -4.753536     -7.075533      2.453128
  C      -6.012093     -6.854586      3.285638
  N      -5.995561     -5.560726      3.983795
  Mo     -4.255555     -4.518265      3.936888
  N      -2.988291     -5.092891      5.367484
  C      -2.393912     -6.433530      5.302183
  C      -3.143512     -7.305186      4.303574
  H      -2.427222     -6.933305      6.285135
  H      -1.325844     -6.361350      5.027429
  H      -4.049941     -7.717379      4.767488
  H      -2.520614     -8.151512      3.966622
  H      -6.878521     -6.927219      2.605673
  H      -6.121097     -7.683970      4.007217
  H      -4.838550     -6.578784      1.477712
  H      -4.602119     -8.154172      2.269710
  H      -1.886246     -4.660478      0.845200
  H      -3.570346     -5.154326      0.666175
  H      -1.568744     -6.006907      2.833159
  H      -2.242302     -7.056116      1.559898
  C      -3.334676     -0.856786     -0.019292
  C      -3.129129     -2.322366      0.360879
  C      -3.831118     -2.719128      1.669387
  C      -5.374960     -2.983480      1.554989
  N      -6.232488     -1.992215      2.170306
  C      -6.428429     -0.735596      1.577863
  C      -6.938966     -0.616995      0.272696
  C      -7.185971      0.646307     -0.260026
  C      -6.956885      1.806928      0.482570
  C      -6.462573      1.690828      1.789145
  S      -6.156295      3.091608      2.829268
  C      -6.189799      0.426637      2.324731
  C      -9.326441     -6.147963      5.931651
  C      -8.149139     -6.482239      5.013633
  C      -7.218180     -5.276048      4.797844
  C      -7.984228     -4.021141      4.295964
  N      -8.160042     -3.076320      5.419674
  C      -8.308206     -1.710691      5.167480
  C      -8.994480     -1.225774      4.040697
  C      -9.158960      0.146876      3.874141
  C      -8.650958      1.073012      4.787804
  C      -7.944586      0.607133      5.902050
  S      -7.237447      1.680804      7.113555
  C      -7.739358     -0.774108      6.068722
  C      -0.634983     -5.418557      7.915744
  C      -1.114150     -4.340683      6.940709
  C      -2.613446     -4.284760      6.556149
  C      -3.541329     -4.547708      7.782388
  N      -4.946559     -4.675288      7.292577
  C      -5.728864     -5.719129      7.888390
  C      -5.487977     -7.068452      7.599312
  C      -6.289792     -8.049880      8.183120
  C      -7.331534     -7.702602      9.042406
  C      -7.576656     -6.351201      9.329972
  S      -8.915535     -5.807654     10.343330
  C      -6.760078     -5.363818      8.757562
  H      -2.771482     -0.615288     -0.931674
  H      -2.981156     -0.190812      0.781976
  H      -4.390835     -0.620482     -0.205051
  H      -2.050133     -2.507068      0.480154
  H      -3.470424     -2.972290     -0.461488
  H      -3.724751     -1.877216      2.373361
  H      -5.746700     -3.203869      0.542016
  H      -5.525773     -3.955215      2.091777
  H      -5.948409     -1.897997      3.152482
  H      -7.146242     -1.512340     -0.314721
  H      -7.579638      0.733553     -1.274418
  H      -7.166238      2.787200      0.053316
  H      -6.477389      4.035100      1.914510
  H      -5.802116      0.337585      3.342809
  H      -9.896182     -7.059322      6.159915
  H     -10.018299     -5.427682      5.474420
  H      -8.982785     -5.723720      6.886320
  H      -8.526130     -6.856446      4.049558
  H      -7.571808     -7.295738      5.476710
  H      -6.871508     -5.026220      5.814335
  H      -8.973732     -4.274990      3.887052
  H      -7.399127     -3.563431      3.485080
  H      -7.428742     -3.231262      6.106543
  H      -9.393643     -1.919061      3.301845
  H      -9.689611      0.512688      2.993405
  H      -8.791802      2.140848      4.623856
  H      -7.706478      2.834613      6.586085
  H      -7.317799     -1.103182      7.024642
  H      -0.862035     -6.440269      7.584203
  H      -1.069249     -5.287364      8.916580
  H       0.456302     -5.349541      8.026920
  H      -0.871810     -3.359707      7.380152
  H      -0.535621     -4.387134      6.005144
  H      -2.774588     -3.244733      6.238219
  H      -3.244724     -5.460496      8.320696
  H      -3.438875     -3.701282      8.479899
  H      -4.678220     -4.928101      6.325544
  H      -4.679351     -7.339502      6.919794
  H      -6.108762     -9.103221      7.962057
  H      -7.957093     -8.479632      9.483532
  H      -9.348442     -7.039232     10.698281
  H      -6.943436     -4.306393      8.958863
  N      -4.842550     -2.941203      4.705783
  N      -5.250325     -2.341111      5.940078
  H      -6.031138     -1.683951      5.689692
  H      -5.552559     -3.147498      6.593691
  H      -4.513243     -1.843987      6.468836
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.565312639482
  N      -3.208928     -3.891204      2.341014
  C      -2.790278     -4.951781      1.414142
  C      -2.452930     -6.197780      2.207664
  N      -3.574758     -6.501940      3.135134
  C      -4.748450     -7.080330      2.446038
  C      -6.007073     -6.869604      3.281471
  N      -5.996760     -5.577474      3.980971
  Mo     -4.264720     -4.522138      3.934939
  N      -2.993889     -5.099743      5.364141
  C      -2.401061     -6.440800      5.301640
  C      -3.145336     -7.312319      4.299107
  H      -2.437235     -6.940383      6.284743
  H      -1.332041     -6.367477      5.030546
  H      -4.054861     -7.722077      4.759022
  H      -2.521921     -8.160495      3.967565
  H      -6.873822     -6.945440      2.602435
  H      -6.109453     -7.702647      4.000029
  H      -4.837845     -6.578183      1.473754
  H      -4.595277     -8.157643      2.256133
  H      -1.893185     -4.656146      0.843473
  H      -3.572239     -5.164902      0.659766
  H      -1.565524     -6.007285      2.827224
  H      -2.235011     -7.059708      1.553974
  C      -3.320374     -0.852479     -0.004084
  C      -3.117903     -2.319903      0.370296
  C      -3.833397     -2.722810      1.669740
  C      -5.378688     -2.973513      1.536829
  N      -6.227776     -1.977913      2.158191
  C      -6.420897     -0.719194      1.572782
  C      -6.915984     -0.590049      0.262419
  C      -7.159588      0.677234     -0.262296
  C      -6.941422      1.832175      0.492257
  C      -6.460818      1.705828      1.803059
  S      -6.167103      3.099051      2.857281
  C      -6.191813      0.437983      2.331298
  C      -9.319881     -6.166112      5.934534
  C      -8.150206     -6.495279      5.005064
  C      -7.213540     -5.291602      4.797418
  C      -7.977243     -4.034327      4.303636
  N      -8.181221     -3.099779      5.429147
  C      -8.328803     -1.735437      5.180124
  C      -9.002317     -1.253709      4.043329
  C      -9.165972      0.117937      3.870702
  C      -8.666166      1.046713      4.785919
  C      -7.970830      0.584013      5.908234
  S      -7.266150      1.662782      7.117014
  C      -7.775047     -0.796590      6.086331
  C      -0.615727     -5.406746      7.888807
  C      -1.107770     -4.332035      6.916791
  C      -2.610051     -4.287170      6.543942
  C      -3.529010     -4.551979      7.775077
  N      -4.935172     -4.678316      7.288995
  C      -5.727495     -5.707300      7.898040
  C      -5.501977     -7.061617      7.620647
  C      -6.316620     -8.027905      8.212022
  C      -7.354017     -7.660508      9.068038
  C      -7.582248     -6.303961      9.345053
  S      -8.911946     -5.735886     10.356465
  C      -6.754357     -5.331396      8.763598
  H      -2.748851     -0.605839     -0.909853
  H      -2.975070     -0.190406      0.803982
  H      -4.374922     -0.615763     -0.198364
  H      -2.040148     -2.505752      0.498692
  H      -3.452002     -2.965172     -0.458730
  H      -3.729917     -1.886276      2.379935
  H      -5.742038     -3.169947      0.516101
  H      -5.553714     -3.949196      2.061009
  H      -5.948026     -1.895202      3.142881
  H      -7.115237     -1.480623     -0.334928
  H      -7.542078      0.771970     -1.280296
  H      -7.147931      2.815577      0.068877
  H      -6.476329      4.049366      1.945527
  H      -5.812069      0.341143      3.351602
  H      -9.895148     -7.076580      6.152186
  H     -10.008661     -5.433699      5.492070
  H      -8.967757     -5.758718      6.893725
  H      -8.534963     -6.854459      4.038188
  H      -7.575010     -7.317966      5.454289
  H      -6.866617     -5.050836      5.816544
  H      -8.959661     -4.299213      3.882968
  H      -7.391550     -3.561735      3.501996
  H      -7.490400     -3.263110      6.156673
  H      -9.393923     -1.948866      3.302236
  H      -9.687156      0.480891      2.983159
  H      -8.800627      2.114228      4.615076
  H      -7.714591      2.815844      6.570376
  H      -7.359478     -1.132553      7.042868
  H      -0.838766     -6.429610      7.558164
  H      -1.045143     -5.278210      8.892093
  H       0.475719     -5.331110      7.993662
  H      -0.868255     -3.349093      7.353206
  H      -0.536661     -4.376379      5.976527
  H      -2.780597     -3.248670      6.225435
  H      -3.232511     -5.465313      8.312472
  H      -3.424699     -3.705372      8.471947
  H      -4.674613     -4.950175      6.323730
  H      -4.696966     -7.348168      6.943118
  H      -6.149006     -9.085205      7.999558
  H      -7.989600     -8.426084      9.514809
  H      -9.361976     -6.959134     10.718798
  H      -6.924353     -4.270245      8.956876
  N      -4.853033     -2.929437      4.668524
  N      -5.246356     -2.354782      5.933005
  H      -6.041602     -1.708772      5.712707
  H      -5.511278     -3.176064      6.592858
  H      -4.501416     -1.852413      6.442931
106
Coordinates from ORCA-job /scratch/magstr/orcajob__5658526-NoGB/orca E -7185.572781174201
  N      -3.226225     -3.900610      2.337374
  C      -2.794734     -4.955029      1.406732
  C      -2.448501     -6.202052      2.198064
  N      -3.567659     -6.510770      3.126400
  C      -4.743169     -7.087509      2.436499
  C      -6.001426     -6.887060      3.276458
  N      -5.995501     -5.595322      3.977803
  Mo     -4.272710     -4.525136      3.935621
  N      -2.997140     -5.109937      5.362846
  C      -2.404419     -6.452328      5.299437
  C      -3.143238     -7.323061      4.290934
  H      -2.443160     -6.953976      6.281531
  H      -1.334508     -6.376572      5.032226
  H      -4.055144     -7.731978      4.746703
  H      -2.518646     -8.172053      3.963462
  H      -6.869151     -6.965710      2.599060
  H      -6.097697     -7.723278      3.992300
  H      -4.838607     -6.578928      1.468119
  H      -4.587977     -8.163119      2.238286
  H      -1.899882     -4.647529      0.839448
  H      -3.573744     -5.171159      0.650379
  H      -1.560901     -6.007373      2.816070
  H      -2.227254     -7.061249      1.541731
  C      -3.302262     -0.844463      0.008467
  C      -3.105979     -2.313724      0.378500
  C      -3.835403     -2.721060      1.668984
  C      -5.383172     -2.957195      1.519942
  N      -6.224720     -1.957520      2.146831
  C      -6.416981     -0.696334      1.569550
  C      -6.898929     -0.555763      0.255231
  C      -7.142136      0.715770     -0.259302
  C      -6.935802      1.864213      0.508319
  C      -6.466592      1.726597      1.822197
  S      -6.186674      3.110866      2.892203
  C      -6.198091      0.454933      2.340696
  C      -9.310096     -6.184990      5.943130
  C      -8.149431     -6.509867      5.000943
  C      -7.207936     -5.308729      4.798162
  C      -7.970039     -4.050544      4.309245
  N      -8.199434     -3.123376      5.433457
  C      -8.347151     -1.760520      5.184537
  C      -9.007985     -1.286533      4.036015
  C      -9.172717      0.083063      3.851985
  C      -8.682793      1.018397      4.765817
  C      -7.999403      0.563467      5.898256
  S      -7.300821      1.652605      7.102051
  C      -7.810792     -0.815501      6.093374
  C      -0.594762     -5.409723      7.863123
  C      -1.097585     -4.334112      6.897730
  C      -2.602721     -4.296237      6.537250
  C      -3.512296     -4.564879      7.773783
  N      -4.919544     -4.687268      7.292657
  C      -5.724054     -5.698523      7.915897
  C      -5.518001     -7.058490      7.651045
  C      -6.348243     -8.006823      8.249924
  C      -7.380671     -7.616077      9.101432
  C      -7.588278     -6.253925      9.366772
  S      -8.908975     -5.657101     10.372782
  C      -6.745679     -5.299108      8.777174
  H      -2.721469     -0.594998     -0.890562
  H      -2.964116     -0.186215      0.822672
  H      -4.354350     -0.605025     -0.195097
  H      -2.029869     -2.502125      0.516547
  H      -3.433537     -2.954502     -0.456618
  H      -3.732865     -1.889949      2.385128
  H      -5.737576     -3.129497      0.491876
  H      -5.580726     -3.936518      2.031445
  H      -5.948803     -1.884683      3.133340
  H      -7.089833     -1.440927     -0.352753
  H      -7.515243      0.818859     -1.279961
  H      -7.142049      2.850885      0.092576
  H      -6.487389      4.068942      1.985778
  H      -5.823708      0.349417      3.362150
  H      -9.890820     -7.094058      6.151865
  H      -9.996075     -5.440937      5.515965
  H      -8.948102     -5.794097      6.905854
  H      -8.543026     -6.855332      4.032474
  H      -7.575784     -7.340911      5.436465
  H      -6.859148     -5.073904      5.818524
  H      -8.944631     -4.326174      3.875730
  H      -7.382563     -3.565215      3.516713
  H      -7.549616     -3.295837      6.196704
  H      -9.390663     -1.987096      3.295394
  H      -9.684707      0.439098      2.956358
  H      -8.812362      2.084855      4.584905
  H      -7.729204      2.801913      6.531962
  H      -7.399777     -1.151568      7.052051
  H      -0.815780     -6.432210      7.530084
  H      -1.019078     -5.286331      8.869238
  H       0.496914     -5.329897      7.961949
  H      -0.859081     -3.351097      7.334348
  H      -0.534178     -4.374587      5.952620
  H      -2.781413     -3.258026      6.221773
  H      -3.215698     -5.480595      8.307202
  H      -3.404691     -3.720290      8.472424
  H      -4.668890     -4.979013      6.329179
  H      -4.717522     -7.363547      6.976038
  H      -6.197026     -9.068351      8.046614
  H      -8.028930     -8.367878      9.553293
  H      -9.380287     -6.870115     10.742333
  H      -6.899759     -4.233933      8.961511
  N      -4.861789     -2.919167      4.640033
  N      -5.243752     -2.360271      5.926963
  H      -6.052468     -1.727866      5.730026
  H      -5.474480     -3.188455      6.595968
  H      -4.493652     -1.846988      6.416112
