104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.183231874386
  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      -5.546901     -2.205042      5.854780
  H      -4.847542     -1.550186      6.221845
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.323913770735
  N      -2.906716     -3.781815      2.244574
  C      -2.524559     -4.902998      1.389306
  C      -2.263732     -6.158251      2.216590
  N      -3.391126     -6.436986      3.114063
  C      -4.537631     -7.031860      2.440039
  C      -5.858640     -6.748724      3.187926
  N      -5.906651     -5.454090      3.858963
  Mo     -4.067384     -4.536416      3.848454
  N      -2.882502     -5.001464      5.356610
  C      -2.252336     -6.319672      5.322517
  C      -2.949441     -7.223240      4.278239
  H      -2.324050     -6.819099      6.298783
  H      -1.182380     -6.229075      5.082659
  H      -3.851146     -7.654705      4.726220
  H      -2.282859     -8.043982      3.985170
  H      -6.672523     -6.829615      2.439111
  H      -6.039371     -7.560280      3.916972
  H      -4.609527     -6.577385      1.446225
  H      -4.426473     -8.116169      2.308010
  H      -1.616026     -4.674367      0.815317
  H      -3.325779     -5.110306      0.652580
  H      -1.399102     -5.947374      2.849968
  H      -2.041019     -7.008508      1.560422
  C      -3.754124     -1.120052     -0.391300
  C      -3.291657     -2.485309      0.106898
  C      -3.750333     -2.815495      1.550433
  C      -5.173858     -3.395760      1.712432
  N      -6.207945     -2.538305      2.254225
  C      -6.591828     -1.282950      1.684968
  C      -7.315696     -1.188444      0.490617
  C      -7.732819      0.042722      0.005738
  C      -7.451683      1.205487      0.701075
  C      -6.744525      1.128360      1.901468
  S      -6.357781      2.548660      2.854422
  C      -6.312449     -0.109232      2.385277
  C      -9.395245     -5.997218      5.590744
  C      -8.124360     -6.375138      4.821560
  C      -7.167890     -5.201539      4.626661
  C      -7.723025     -3.902913      4.113493
  N      -7.626997     -3.012485      5.264334
  C      -7.799367     -1.639245      5.296394
  C      -8.597777     -0.870408      4.437268
  C      -8.819900      0.479470      4.687785
  C      -8.234258      1.113350      5.773137
  C      -7.401336      0.365725      6.607961
  S      -6.542233      1.007279      7.986253
  C      -7.193388     -0.969232      6.366965
  C      -1.181303     -5.288465      8.420750
  C      -1.304929     -4.273232      7.284012
  C      -2.656099     -4.149449      6.518573
  C      -3.879513     -4.240764      7.493529
  N      -5.134005     -4.390690      6.742827
  C      -5.969512     -5.422812      7.305995
  C      -5.682358     -6.780824      7.140419
  C      -6.404485     -7.739957      7.843415
  C      -7.416662     -7.370481      8.709187
  C      -7.733684     -6.016692      8.863790
  S      -9.000251     -5.441769      9.904896
  C      -7.004446     -5.060146      8.157567
  H      -3.362130     -0.941235     -1.389013
  H      -3.399682     -0.331491      0.273257
  H      -4.842496     -1.069666     -0.426835
  H      -2.199037     -2.507471      0.099519
  H      -3.650819     -3.257974     -0.579374
  H      -3.662339     -1.857133      2.102050
  H      -5.538612     -3.879486      0.768183
  H      -4.953942     -4.190979      2.464162
  H      -5.794383     -2.266987      3.141112
  H      -7.534779     -2.109316     -0.038708
  H      -8.281151      0.089071     -0.923708
  H      -7.779476      2.161001      0.317785
  H      -6.892468      3.460752      2.033124
  H      -5.756155     -0.145580      3.327256
  H      -9.978994     -6.885343      5.813208
  H     -10.012099     -5.317739      5.003678
  H      -9.142551     -5.490051      6.527704
  H      -8.427826     -6.794127      3.851701
  H      -7.617124     -7.176433      5.371155
  H      -6.764034     -4.870519      5.568403
  H      -8.697081     -3.858806      3.582768
  H      -6.856868     -3.651453      3.514004
  H      -6.719243     -3.353769      5.497407
  H      -9.054643     -1.362035      3.581308
  H      -9.463103      1.036713      4.023197
  H      -8.420587      2.158765      5.966972
  H      -7.089796      2.227585      7.992543
  H      -6.563439     -1.540378      7.057486
  H      -1.417620     -6.301576      8.105679
  H      -1.823524     -5.018131      9.255713
  H      -0.151559     -5.274175      8.771220
  H      -1.105669     -3.282020      7.698639
  H      -0.536195     -4.460931      6.529670
  H      -2.658955     -3.109017      6.117907
  H      -3.740184     -5.096202      8.163762
  H      -3.919437     -3.331644      8.119082
  H      -4.677890     -4.751578      5.874122
  H      -4.867456     -7.064118      6.478929
  H      -6.157402     -8.784969      7.724680
  H      -7.950736     -8.124231      9.269857
  H      -9.329436     -6.620072     10.451366
  H      -7.213717     -3.998340      8.278693
  N      -4.868477     -2.979295      5.034965
  N      -5.318250     -2.033825      5.718176
  H      -4.596583     -1.370443      6.054747
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.389371063989
  N      -2.906491     -3.777854      2.243818
  C      -2.525580     -4.908542      1.390801
  C      -2.275656     -6.160153      2.224839
  N      -3.413198     -6.432435      3.123926
  C      -4.565806     -7.031924      2.449178
  C      -5.883415     -6.749217      3.199743
  N      -5.926788     -5.448875      3.866021
  Mo     -4.078952     -4.520372      3.846066
  N      -2.903196     -4.988701      5.367776
  C      -2.279398     -6.313230      5.340216
  C      -2.978090     -7.215905      4.298479
  H      -2.358890     -6.812121      6.318011
  H      -1.205411     -6.229447      5.105714
  H      -3.884807     -7.640706      4.745931
  H      -2.314538     -8.043407      4.009342
  H      -6.699342     -6.836082      2.453952
  H      -6.059288     -7.559648      3.932427
  H      -4.634792     -6.583411      1.451275
  H      -4.453382     -8.119361      2.323774
  H      -1.609593     -4.689777      0.819710
  H      -3.322283     -5.116649      0.648396
  H      -1.411016     -5.950797      2.863381
  H      -2.053093     -7.017963      1.574097
  C      -3.702767     -1.119227     -0.413927
  C      -3.257056     -2.488408      0.095422
  C      -3.734878     -2.805362      1.533955
  C      -5.169371     -3.366571      1.676529
  N      -6.209062     -2.490348      2.189512
  C      -6.574445     -1.245567      1.600652
  C      -7.245573     -1.171871      0.371956
  C      -7.651537      0.053827     -0.141605
  C      -7.413590      1.229353      0.558956
  C      -6.763060      1.168123      1.795603
  S      -6.438004      2.600968      2.759906
  C      -6.342042     -0.063777      2.307952
  C      -9.401605     -6.004881      5.636382
  C      -8.144274     -6.375797      4.838893
  C      -7.198217     -5.196017      4.648638
  C      -7.790862     -3.880537      4.168193
  N      -7.690749     -2.986224      5.340203
  C      -7.865287     -1.621360      5.360397
  C      -8.645913     -0.836830      4.498709
  C      -8.830411      0.522395      4.753880
  C      -8.216367      1.145524      5.837555
  C      -7.397833      0.371717      6.670315
  S      -6.478518      0.970459      8.034561
  C      -7.238324     -0.971419      6.433067
  C      -1.193767     -5.281844      8.425840
  C      -1.323530     -4.256679      7.296673
  C      -2.675762     -4.135130      6.538504
  C      -3.892895     -4.250351      7.529532
  N      -5.153353     -4.418738      6.795767
  C      -5.954714     -5.477729      7.351046
  C      -5.636710     -6.828390      7.154949
  C      -6.333548     -7.819209      7.842809
  C      -7.353658     -7.489075      8.722697
  C      -7.699704     -6.143225      8.905850
  S      -8.984182     -5.616726      9.959792
  C      -6.993845     -5.153118      8.218169
  H      -3.297907     -0.944766     -1.412157
  H      -3.347807     -0.327878      0.252605
  H      -4.793133     -1.055956     -0.462576
  H      -2.161805     -2.522131      0.100295
  H      -3.615947     -3.263353     -0.593117
  H      -3.646924     -1.847651      2.083898
  H      -5.529555     -3.848881      0.737146
  H      -4.969770     -4.168402      2.429394
  H      -5.828497     -2.207709      3.094117
  H      -7.432023     -2.100204     -0.162666
  H      -8.158570      0.088566     -1.099519
  H      -7.733860      2.182135      0.152122
  H      -6.943164      3.501623      1.901845
  H      -5.840498     -0.094111      3.278409
  H      -9.984811     -6.898809      5.858754
  H     -10.031202     -5.314883      5.068717
  H      -9.133057     -5.509567      6.579999
  H      -8.459394     -6.782513      3.866371
  H      -7.626296     -7.184502      5.370148
  H      -6.785851     -4.881378      5.595781
  H      -8.770343     -3.842871      3.657178
  H      -6.950421     -3.604054      3.549413
  H      -6.764024     -3.285276      5.598327
  H      -9.115410     -1.314122      3.639721
  H      -9.460609      1.100730      4.087920
  H      -8.366280      2.201851      6.027257
  H      -6.970410      2.218807      8.054997
  H      -6.616890     -1.565285      7.117806
  H      -1.427621     -6.297233      8.102388
  H      -1.837803     -5.022345      9.267681
  H      -0.160356     -5.269261      8.778895
  H      -1.126945     -3.264906      7.718404
  H      -0.552782     -4.435274      6.537997
  H      -2.683407     -3.098044      6.143497
  H      -3.726032     -5.114860      8.185606
  H      -3.950490     -3.349315      8.169189
  H      -4.702959     -4.743991      5.904359
  H      -4.820258     -7.080971      6.481185
  H      -6.063880     -8.860233      7.700246
  H      -7.872611     -8.268132      9.270566
  H      -9.286226     -6.817668     10.480907
  H      -7.229588     -4.098174      8.360700
  N      -4.837735     -2.922656      4.932957
  N      -5.263341     -1.937211      5.543555
  H      -4.561734     -1.249495      5.875518
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.436431476022
  N      -2.906147     -3.770243      2.247679
  C      -2.527629     -4.903338      1.386729
  C      -2.284439     -6.156610      2.216390
  N      -3.429273     -6.430135      3.118139
  C      -4.586997     -7.031683      2.440921
  C      -5.897180     -6.757185      3.198704
  N      -5.934162     -5.455870      3.867476
  Mo     -4.084071     -4.510855      3.845833
  N      -2.909687     -4.991671      5.371020
  C      -2.293494     -6.322470      5.340201
  C      -2.996400     -7.217771      4.297751
  H      -2.375909     -6.826063      6.317030
  H      -1.216885     -6.244231      5.106791
  H      -3.906442     -7.639712      4.743350
  H      -2.336277     -8.049306      4.004813
  H      -6.716070     -6.845903      2.456943
  H      -6.066402     -7.571682      3.929494
  H      -4.654728     -6.582131      1.442306
  H      -4.470036     -8.120599      2.314019
  H      -1.606450     -4.689187      0.817735
  H      -3.321014     -5.108040      0.639158
  H      -1.418870     -5.953527      2.859872
  H      -2.062906     -7.017287      1.565291
  C      -3.659674     -1.090517     -0.408294
  C      -3.230764     -2.467556      0.099814
  C      -3.724087     -2.784703      1.531153
  C      -5.171659     -3.328354      1.653297
  N      -6.215013     -2.443665      2.156073
  C      -6.565051     -1.206344      1.559885
  C      -7.189474     -1.143279      0.303666
  C      -7.585786      0.081406     -0.224326
  C      -7.387036      1.262918      0.487609
  C      -6.786795      1.207243      1.752905
  S      -6.517429      2.645075      2.735036
  C      -6.374310     -0.022617      2.281028
  C      -9.395512     -6.060262      5.650063
  C      -8.142644     -6.407787      4.832951
  C      -7.212008     -5.215007      4.657765
  C      -7.842361     -3.890589      4.206178
  N      -7.747061     -3.014395      5.403956
  C      -7.927478     -1.654825      5.408208
  C      -8.698326     -0.870619      4.536856
  C      -8.851247      0.498209      4.779004
  C      -8.209148      1.128049      5.846985
  C      -7.395591      0.348277      6.686082
  S      -6.418136      0.944247      8.018810
  C      -7.275281     -1.008061      6.473238
  C      -1.181756     -5.290463      8.415154
  C      -1.320950     -4.260383      7.289777
  C      -2.678506     -4.134647      6.547497
  C      -3.884980     -4.250730      7.556704
  N      -5.154107     -4.428425      6.836331
  C      -5.943372     -5.486581      7.397951
  C      -5.625322     -6.840158      7.203435
  C      -6.326097     -7.830131      7.891602
  C      -7.352940     -7.496054      8.769265
  C      -7.696217     -6.147138      8.948436
  S      -8.995624     -5.613001      9.991771
  C      -6.984541     -5.156441      8.264197
  H      -3.243667     -0.911534     -1.405572
  H      -3.303047     -0.302209      0.265967
  H      -4.750960     -1.012199     -0.468496
  H      -2.133381     -2.512751      0.114434
  H      -3.589972     -3.238636     -0.597027
  H      -3.636047     -1.833471      2.089448
  H      -5.531607     -3.800984      0.715936
  H      -4.991934     -4.141598      2.394968
  H      -5.864753     -2.161938      3.076315
  H      -7.347350     -2.073101     -0.242192
  H      -8.056333      0.113820     -1.204846
  H      -7.701280      2.215788      0.067634
  H      -6.997083      3.539947      1.850184
  H      -5.919639     -0.055973      3.274911
  H      -9.971437     -6.966204      5.862518
  H     -10.039855     -5.363390      5.101764
  H      -9.124828     -5.581461      6.604238
  H      -8.459058     -6.800259      3.853807
  H      -7.611787     -7.221688      5.345979
  H      -6.800038     -4.917479      5.614495
  H      -8.823399     -3.863771      3.708540
  H      -7.025443     -3.574816      3.569420
  H      -6.805518     -3.268490      5.690305
  H      -9.181179     -1.345666      3.682582
  H      -9.473741      1.084584      4.106849
  H      -8.328521      2.195280      6.016152
  H      -6.868033      2.213554      8.025950
  H      -6.654232     -1.610890      7.153986
  H      -1.421523     -6.308027      8.090858
  H      -1.818643     -5.035050      9.267835
  H      -0.142433     -5.284819      8.762920
  H      -1.117259     -3.267539      7.712166
  H      -0.554615     -4.438502      6.522611
  H      -2.688557     -3.103433      6.152288
  H      -3.703737     -5.116848      8.210423
  H      -3.941868     -3.348886      8.196541
  H      -4.710875     -4.742267      5.933958
  H      -4.809013     -7.096566      6.530201
  H      -6.058515     -8.875797      7.750305
  H      -7.880066     -8.275108      9.316041
  H      -9.304352     -6.817539     10.510599
  H      -7.222810     -4.100436      8.402305
  N      -4.789322     -2.915055      4.843674
  N      -5.196354     -1.922122      5.424151
  H      -4.514824     -1.212646      5.757210
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7170.935779177418
  N      -2.921651     -3.755323      2.260342
  C      -2.542529     -4.887328      1.391516
  C      -2.301560     -6.143368      2.214974
  N      -3.451159     -6.422013      3.116520
  C      -4.609808     -7.026030      2.435076
  C      -5.913958     -6.762651      3.199190
  N      -5.946660     -5.461658      3.871831
  Mo     -4.102174     -4.498106      3.852369
  N      -2.929243     -4.988564      5.380137
  C      -2.316255     -6.322145      5.343646
  C      -3.019326     -7.212167      4.299365
  H      -2.400103     -6.831159      6.318490
  H      -1.238008     -6.245208      5.112225
  H      -3.931189     -7.634758      4.742040
  H      -2.360128     -8.044535      4.002326
  H      -6.735691     -6.853365      2.461467
  H      -6.075053     -7.582258      3.926383
  H      -4.675949     -6.573624      1.436909
  H      -4.484719     -8.114871      2.304555
  H      -1.617519     -4.673854      0.825991
  H      -3.331382     -5.089312      0.638212
  H      -1.436841     -5.945806      2.863735
  H      -2.078416     -7.004673      1.563222
  C      -3.627495     -1.054126     -0.391206
  C      -3.215747     -2.437750      0.115297
  C      -3.728597     -2.757599      1.537026
  C      -5.187610     -3.285921      1.634429
  N      -6.232728     -2.394235      2.124294
  C      -6.558255     -1.166137      1.505917
  C      -7.130474     -1.121269      0.222651
  C      -7.506094      0.098477     -0.333103
  C      -7.340614      1.290065      0.374793
  C      -6.795953      1.249332      1.666786
  S      -6.574712      2.700759      2.647513
  C      -6.403155      0.025709      2.225049
  C      -9.388953     -6.091417      5.678396
  C      -8.147162     -6.425687      4.838594
  C      -7.221518     -5.227878      4.671814
  C      -7.876669     -3.894539      4.249878
  N      -7.781759     -3.039211      5.466738
  C      -7.963438     -1.676155      5.461865
  C      -8.726788     -0.896660      4.579906
  C      -8.854260      0.479503      4.803429
  C      -8.190596      1.119817      5.852554
  C      -7.381839      0.341627      6.700327
  S      -6.358929      0.945816      8.001414
  C      -7.292429     -1.024213      6.516778
  C      -1.170610     -5.301197      8.396943
  C      -1.329523     -4.261127      7.282819
  C      -2.696623     -4.133065      6.563189
  C      -3.886803     -4.261377      7.591678
  N      -5.165707     -4.452450      6.886296
  C      -5.933184     -5.519888      7.451613
  C      -5.603957     -6.871252      7.251005
  C      -6.298411     -7.869735      7.934286
  C      -7.332014     -7.546960      8.811985
  C      -7.684296     -6.200789      8.996129
  S      -9.001742     -5.679482     10.033542
  C      -6.977277     -5.199363      8.320522
  H      -3.197494     -0.869627     -1.384102
  H      -3.273082     -0.270089      0.292074
  H      -4.718056     -0.962325     -0.466545
  H      -2.117525     -2.492488      0.143027
  H      -3.570985     -3.204070     -0.591101
  H      -3.644227     -1.813221      2.105473
  H      -5.545123     -3.749739      0.695854
  H      -5.028028     -4.112565      2.364411
  H      -5.914399     -2.113675      3.056944
  H      -7.264741     -2.055883     -0.323470
  H      -7.935815      0.121518     -1.334652
  H      -7.639751      2.239114     -0.068690
  H      -7.017726      3.582286      1.726378
  H      -5.998012     -0.002507      3.240321
  H      -9.962773     -7.003105      5.884400
  H     -10.044017     -5.385548      5.151460
  H      -9.109251     -5.630066      6.639232
  H      -8.472948     -6.803441      3.856199
  H      -7.608012     -7.246726      5.332830
  H      -6.806525     -4.951022      5.635435
  H      -8.861879     -3.875676      3.767020
  H      -7.085692     -3.543929      3.592936
  H      -6.834030     -3.259306      5.776428
  H      -9.220432     -1.372781      3.731901
  H      -9.469842      1.067973      4.123420
  H      -8.285281      2.194844      5.997706
  H      -6.776963      2.229454      7.985462
  H      -6.672189     -1.627194      7.196645
  H      -1.413009     -6.318741      8.067558
  H      -1.796218     -5.058276      9.263892
  H      -0.125250     -5.299525      8.733334
  H      -1.120868     -3.269756      7.710287
  H      -0.571347     -4.430698      6.503472
  H      -2.715553     -3.103840      6.172438
  H      -3.686051     -5.130289      8.237862
  H      -3.943719     -3.362959      8.235487
  H      -4.730864     -4.745760      5.973066
  H      -4.786677     -7.120676      6.575456
  H      -6.024439     -8.915127      7.787884
  H      -7.858525     -8.333178      9.352545
  H      -9.304079     -6.893203     10.541721
  H      -7.227485     -4.146044      8.460638
  N      -4.757458     -2.920054      4.760351
  N      -5.158725     -1.919506      5.327628
  H      -4.496332     -1.190399      5.657757
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.497028629162
  N      -2.937861     -3.739646      2.273259
  C      -2.558037     -4.870579      1.396618
  C      -2.319271     -6.129276      2.213888
  N      -3.473683     -6.413066      3.115249
  C      -4.633146     -7.019671      2.429694
  C      -5.931082     -6.767419      3.200004
  N      -5.959435     -5.466689      3.876265
  Mo     -4.120723     -4.484454      3.859217
  N      -2.949435     -4.984369      5.389702
  C      -2.339631     -6.320738      5.347539
  C      -3.042839     -7.205587      4.301422
  H      -2.424978     -6.835176      6.320357
  H      -1.259733     -6.245089      5.118177
  H      -3.956513     -7.628790      4.741210
  H      -2.384556     -8.038779      4.000329
  H      -6.755576     -6.860273      2.466285
  H      -6.084115     -7.591961      3.923642
  H      -4.697738     -6.564496      1.431947
  H      -4.499869     -8.108374      2.295635
  H      -1.629252     -4.657765      0.834513
  H      -3.342334     -5.069954      0.637664
  H      -1.455439     -5.937200      2.867884
  H      -2.094493     -6.991258      1.561554
  C      -3.596380     -1.018067     -0.373818
  C      -3.201625     -2.407958      0.131155
  C      -3.733784     -2.730032      1.543123
  C      -5.203721     -3.242901      1.615794
  N      -6.250651     -2.344301      2.092546
  C      -6.552167     -1.126021      1.452962
  C      -7.071125     -1.100239      0.145104
  C      -7.426139      0.113929     -0.437607
  C      -7.294871      1.315709      0.264510
  C      -6.806890      1.290724      1.580577
  S      -6.635247      2.755926      2.557356
  C      -6.433856      0.074040      2.168214
  C      -9.382767     -6.121886      5.705753
  C      -8.152260     -6.442691      4.843845
  C      -7.231351     -5.240113      4.685742
  C      -7.910579     -3.898393      4.293888
  N      -7.815989     -3.064286      5.529438
  C      -7.997174     -1.697528      5.514945
  C      -8.751017     -0.922189      4.621368
  C      -8.851321      0.460791      4.825507
  C      -8.166397      1.110027      5.856038
  C      -7.364462      0.332652      6.713554
  S      -6.297108      0.941365      7.983186
  C      -7.307674     -1.041475      6.560194
  C      -1.160788     -5.309902      8.379045
  C      -1.339322     -4.260203      7.276367
  C      -2.715555     -4.130378      6.579347
  C      -3.889234     -4.271120      7.626635
  N      -5.177352     -4.476184      6.936019
  C      -5.922668     -5.552892      7.504552
  C      -5.581706     -6.901788      7.297865
  C      -6.269605     -7.909026      7.975938
  C      -7.310278     -7.598083      8.853313
  C      -7.672098     -6.254880      9.042424
  S      -9.007975     -5.747143     10.073336
  C      -6.970016     -5.242489      8.375812
  H      -3.152404     -0.828345     -1.362161
  H      -3.244403     -0.238112      0.318242
  H      -4.685859     -0.912861     -0.464190
  H      -2.102791     -2.472164      0.171950
  H      -3.552647     -3.169730     -0.584522
  H      -3.653448     -1.792389      2.121293
  H      -5.558632     -3.698077      0.676112
  H      -5.064313     -4.082420      2.333929
  H      -5.964951     -2.064344      3.036412
  H      -7.180772     -2.039803     -0.400158
  H      -7.814181      0.126952     -1.458378
  H      -7.578828      2.260387     -0.201950
  H      -7.040627      3.623188      1.601628
  H      -6.079215      0.051468      3.202386
  H      -9.954672     -7.039166      5.905141
  H     -10.048108     -5.407381      5.200364
  H      -9.094039     -5.678106      6.672845
  H      -8.487354     -6.805685      3.858481
  H      -7.605187     -7.270595      5.319201
  H      -6.813398     -4.984315      5.655889
  H      -8.899346     -3.887391      3.825146
  H      -7.146566     -3.513330      3.618766
  H      -6.864446     -3.251131      5.863674
  H      -9.254991     -1.398670      3.779134
  H      -9.458282      1.051728      4.136604
  H      -8.235077      2.191874      5.976428
  H      -6.681148      2.238583      7.942562
  H      -6.690238     -1.645453      7.240098
  H      -1.405691     -6.327491      8.044740
  H      -1.774961     -5.079557      9.259850
  H      -0.109537     -5.311913      8.704006
  H      -1.125838     -3.270220      7.708680
  H      -0.589376     -4.421150      6.485111
  H      -2.743424     -3.103255      6.193015
  H      -3.668932     -5.142526      8.264990
  H      -3.946473     -3.376172      8.274400
  H      -4.750992     -4.748700      6.012479
  H      -4.763210     -7.143863      6.620245
  H      -5.988800     -8.953969      7.824418
  H      -7.835976     -8.391686      9.387368
  H      -9.303446     -6.970097     10.570575
  H      -7.232554     -4.192094      8.517920
  N      -4.727691     -2.929470      4.679442
  N      -5.122946     -1.921319      5.233140
  H      -4.479978     -1.172601      5.558653
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.501367294078
  N      -2.938946     -3.743233      2.282336
  C      -2.564482     -4.869713      1.398612
  C      -2.325988     -6.133087      2.208567
  N      -3.478950     -6.418436      3.110234
  C      -4.641743     -7.017205      2.423553
  C      -5.936105     -6.766218      3.201529
  N      -5.957711     -5.467758      3.882596
  Mo     -4.120711     -4.491654      3.866364
  N      -2.946448     -5.004741      5.390197
  C      -2.340246     -6.342045      5.338743
  C      -3.048612     -7.218866      4.290399
  H      -2.423771     -6.861542      6.308904
  H      -1.260982     -6.267873      5.106714
  H      -3.962642     -7.641261      4.729975
  H      -2.394106     -8.052612      3.983129
  H      -6.764771     -6.854189      2.471943
  H      -6.086941     -7.593638      3.922229
  H      -4.708451     -6.554811      1.429328
  H      -4.511180     -8.105063      2.281373
  H      -1.636897     -4.655824      0.835289
  H      -3.351073     -5.063160      0.640600
  H      -1.460313     -5.947204      2.861630
  H      -2.104977     -6.992048      1.551274
  C      -3.580987     -0.996622     -0.341611
  C      -3.195893     -2.393150      0.151715
  C      -3.730584     -2.724413      1.560615
  C      -5.203081     -3.231434      1.630241
  N      -6.243893     -2.331468      2.114623
  C      -6.543296     -1.113438      1.472180
  C      -7.066102     -1.090101      0.165906
  C      -7.421070      0.122804     -0.419044
  C      -7.286023      1.326037      0.279035
  C      -6.793421      1.304133      1.593132
  S      -6.616899      2.771764      2.565152
  C      -6.419764      0.088970      2.183110
  C      -9.371610     -6.097368      5.728916
  C      -8.146155     -6.428443      4.864929
  C      -7.221636     -5.230026      4.696521
  C      -7.903490     -3.891371      4.299121
  N      -7.815437     -3.043043      5.526623
  C      -8.015686     -1.677862      5.491259
  C      -8.789409     -0.938592      4.584249
  C      -8.914004      0.445993      4.753700
  C      -8.237771      1.131748      5.764431
  C      -7.418212      0.391952      6.637963
  S      -6.370197      1.065856      7.892309
  C      -7.330311     -0.985428      6.515038
  C      -1.131771     -5.353989      8.358733
  C      -1.321036     -4.294697      7.267289
  C      -2.703499     -4.159474      6.583301
  C      -3.868413     -4.307061      7.637936
  N      -5.163145     -4.498825      6.954851
  C      -5.910131     -5.575342      7.523179
  C      -5.580809     -6.924593      7.302156
  C      -6.271168     -7.932791      7.975927
  C      -7.301748     -7.622576      8.864805
  C      -7.651463     -6.278851      9.070625
  S      -8.974344     -5.772968     10.119674
  C      -6.947922     -5.265266      8.406479
  H      -3.134399     -0.801151     -1.327329
  H      -3.225040     -0.225163      0.357570
  H      -4.669357     -0.883603     -0.432628
  H      -2.097685     -2.464397      0.192569
  H      -3.550516     -3.146566     -0.570678
  H      -3.646569     -1.791969      2.146743
  H      -5.560155     -3.679523      0.687422
  H      -5.067523     -4.077095      2.343509
  H      -5.953868     -2.055268      3.057959
  H      -7.180013     -2.030815     -0.376045
  H      -7.812828      0.133512     -1.438121
  H      -7.570547      2.269481     -0.188948
  H      -7.023152      3.636836      1.608139
  H      -6.059559      0.069930      3.215710
  H      -9.946918     -7.010542      5.935685
  H     -10.035419     -5.382892      5.222034
  H      -9.076940     -5.649578      6.691247
  H      -8.486962     -6.796054      3.883339
  H      -7.599988     -7.255447      5.342676
  H      -6.799321     -4.969658      5.663632
  H      -8.894976     -3.893403      3.835120
  H      -7.146894     -3.504144      3.616012
  H      -6.862151     -3.216538      5.864040
  H      -9.289551     -1.444920      3.757400
  H      -9.535418      1.008264      4.054204
  H      -8.328526      2.214138      5.860094
  H      -6.791551      2.349581      7.816405
  H      -6.707280     -1.559889      7.206860
  H      -1.378732     -6.368507      8.017583
  H      -1.738207     -5.132350      9.246808
  H      -0.077956     -5.357957      8.674254
  H      -1.104218     -3.308699      7.706589
  H      -0.577901     -4.447600      6.468337
  H      -2.734217     -3.129217      6.204537
  H      -3.646933     -5.185258      8.266184
  H      -3.915721     -3.418351      8.294327
  H      -4.744418     -4.766346      6.026126
  H      -4.769920     -7.166722      6.615639
  H      -5.999906     -8.978081      7.812086
  H      -7.828920     -8.417264      9.395213
  H      -9.276450     -6.999570     10.603184
  H      -7.201847     -4.214464      8.559957
  N      -4.720792     -2.939984      4.696250
  N      -5.114573     -1.935624      5.258415
  H      -4.466397     -1.183999      5.559348
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.506245473227
  N      -2.943591     -3.741048      2.294580
  C      -2.571028     -4.862004      1.403905
  C      -2.330691     -6.129273      2.206902
  N      -3.482957     -6.418815      3.107338
  C      -4.646969     -7.011401      2.417295
  C      -5.938660     -6.766630      3.201975
  N      -5.956925     -5.471954      3.890000
  Mo     -4.124250     -4.494382      3.875643
  N      -2.946344     -5.019417      5.393041
  C      -2.342783     -6.357277      5.333210
  C      -3.054108     -7.226738      4.282270
  H      -2.424940     -6.881704      6.300790
  H      -1.263860     -6.283722      5.099684
  H      -3.968778     -7.649072      4.720503
  H      -2.402315     -8.060597      3.969649
  H      -6.770753     -6.850687      2.475911
  H      -6.085600     -7.598367      3.918468
  H      -4.715649     -6.540035      1.427456
  H      -4.516078     -8.097843      2.265208
  H      -1.644379     -4.644878      0.840400
  H      -3.358345     -5.051482      0.645662
  H      -1.464282     -5.947832      2.860111
  H      -2.110785     -6.984969      1.545092
  C      -3.565177     -0.968684     -0.305485
  C      -3.190243     -2.371896      0.176108
  C      -3.730505     -2.713587      1.580272
  C      -5.205696     -3.215320      1.643456
  N      -6.241613     -2.313673      2.133402
  C      -6.543043     -1.098838      1.485158
  C      -7.065878     -1.083268      0.178820
  C      -7.423780      0.125731     -0.412253
  C      -7.291659      1.332766      0.279416
  C      -6.798279      1.318827      1.593156
  S      -6.624785      2.791891      2.557568
  C      -6.421301      0.107859      2.189322
  C      -9.360555     -6.094535      5.752381
  C      -8.140326     -6.427585      4.882498
  C      -7.214374     -5.230474      4.708915
  C      -7.900328     -3.895427      4.308322
  N      -7.816704     -3.037150      5.528722
  C      -8.022903     -1.673024      5.472384
  C      -8.802771     -0.958502      4.550886
  C      -8.935022      0.428255      4.689594
  C      -8.263326      1.138622      5.685583
  C      -7.441078      0.422669      6.576032
  S      -6.406547      1.137223      7.819944
  C      -7.341620     -0.956604      6.480987
  C      -1.098816     -5.390781      8.334730
  C      -1.303510     -4.320640      7.256878
  C      -2.693771     -4.182516      6.589323
  C      -3.847439     -4.339509      7.653135
  N      -5.149588     -4.515913      6.978362
  C      -5.902730     -5.589150      7.544851
  C      -5.589905     -6.939923      7.310542
  C      -6.290446     -7.946129      7.976577
  C      -7.313963     -7.632214      8.872039
  C      -7.646170     -6.286559      9.092956
  S      -8.958569     -5.776225     10.153640
  C      -6.933538     -5.275017      8.435052
  H      -3.113374     -0.766364     -1.287319
  H      -3.207511     -0.206029      0.402317
  H      -4.652305     -0.848123     -0.399963
  H      -2.092633     -2.449664      0.219453
  H      -3.546097     -3.116799     -0.554333
  H      -3.645371     -1.786917      2.175365
  H      -5.563024     -3.656198      0.697115
  H      -5.075558     -4.067898      2.352004
  H      -5.949765     -2.038318      3.076427
  H      -7.178651     -2.026795     -0.358237
  H      -7.816263      0.130292     -1.430989
  H      -7.578938      2.272938     -0.193215
  H      -7.025720      3.651680      1.593712
  H      -6.058365      0.095747      3.220967
  H      -9.937085     -7.006372      5.961179
  H     -10.025225     -5.378088      5.249694
  H      -9.059896     -5.648655      6.713236
  H      -8.486943     -6.794946      3.902845
  H      -7.592681     -7.255245      5.357332
  H      -6.789792     -4.968335      5.675071
  H      -8.894954     -3.909457      3.850658
  H      -7.153424     -3.505031      3.616084
  H      -6.864512     -3.203588      5.872929
  H      -9.300100     -1.485422      3.735398
  H      -9.559122      0.971938      3.977987
  H      -8.360656      2.222106      5.758471
  H      -6.838358      2.414643      7.707734
  H      -6.719687     -1.512386      7.185044
  H      -1.345992     -6.402370      7.985498
  H      -1.696503     -5.181158      9.231528
  H      -0.041824     -5.394615      8.639032
  H      -1.084598     -3.338787      7.704262
  H      -0.568405     -4.462186      6.448562
  H      -2.730009     -3.149335      6.218581
  H      -3.624103     -5.225652      8.269426
  H      -3.883050     -3.458054      8.319422
  H      -4.740911     -4.779721      6.044694
  H      -4.784448     -7.185457      6.618866
  H      -6.032868     -8.992929      7.801404
  H      -7.849219     -8.425655      9.395970
  H      -9.276242     -7.004978     10.621187
  H      -7.175230     -4.222833      8.598414
  N      -4.720933     -2.947316      4.711167
  N      -5.118125     -1.947416      5.281727
  H      -4.478142     -1.169809      5.524971
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.510471031611
  N      -2.947396     -3.741139      2.304831
  C      -2.578146     -4.857434      1.407851
  C      -2.338247     -6.128672      2.204493
  N      -3.490059     -6.420324      3.104066
  C      -4.656304     -7.005640      2.411464
  C      -5.945234     -6.764035      3.201798
  N      -5.958124     -5.473043      3.896481
  Mo     -4.127885     -4.497171      3.883255
  N      -2.946854     -5.033676      5.394322
  C      -2.347748     -6.372972      5.327730
  C      -3.063190     -7.235111      4.274624
  H      -2.429676     -6.901143      6.293263
  H      -1.268967     -6.301830      5.092918
  H      -3.978888     -7.655969      4.712109
  H      -2.415147     -8.070128      3.957353
  H      -6.780457     -6.842832      2.478810
  H      -6.090536     -7.599353      3.914427
  H      -4.726083     -6.526242      1.425617
  H      -4.527141     -8.091021      2.250615
  H      -1.652034     -4.638736      0.844159
  H      -3.366469     -5.041997      0.649442
  H      -1.470812     -5.952479      2.857629
  H      -2.120679     -6.981724      1.538579
  C      -3.553211     -0.945919     -0.273390
  C      -3.185410     -2.354534      0.197465
  C      -3.729590     -2.705415      1.597647
  C      -5.207533     -3.200768      1.655399
  N      -6.237822     -2.296196      2.150016
  C      -6.537633     -1.083525      1.496798
  C      -7.056206     -1.073077      0.188765
  C      -7.410402      0.133674     -0.408953
  C      -7.278433      1.343640      0.277269
  C      -6.788343      1.335109      1.592141
  S      -6.614248      2.812580      2.549732
  C      -6.415186      0.126502      2.195225
  C      -9.350212     -6.090819      5.776521
  C      -8.135209     -6.424782      4.900246
  C      -7.209344     -5.228040      4.720406
  C      -7.900649     -3.897449      4.316330
  N      -7.821229     -3.030549      5.530302
  C      -8.038338     -1.668322      5.456733
  C      -8.832078     -0.978642      4.528094
  C      -8.976447      0.408728      4.641536
  C      -8.304636      1.142834      5.619493
  C      -7.470585      0.451255      6.517953
  S      -6.439997      1.205352      7.742328
  C      -7.356932     -0.928740      6.447215
  C      -1.071540     -5.420066      8.314387
  C      -1.288969     -4.342654      7.246429
  C      -2.685667     -4.203196      6.592767
  C      -3.829351     -4.367177      7.664506
  N      -5.137539     -4.532267      6.997576
  C      -5.893103     -5.604159      7.563100
  C      -5.588725     -6.955223      7.320360
  C      -6.293648     -7.961114      7.982085
  C      -7.312402     -7.646454      8.882470
  C      -7.635187     -6.300281      9.113393
  S      -8.940638     -5.789630     10.182937
  C      -6.918861     -5.288994      8.458855
  H      -3.097871     -0.737186     -1.252129
  H      -3.194201     -0.190771      0.441649
  H      -4.639492     -0.819808     -0.369877
  H      -2.088266     -2.437242      0.242172
  H      -3.542415     -3.092179     -0.539634
  H      -3.642505     -1.784050      2.200731
  H      -5.565664     -3.634589      0.706002
  H      -5.083372     -4.059257      2.359376
  H      -5.944645     -2.022339      3.092973
  H      -7.168950     -2.018643     -0.344504
  H      -7.799994      0.134149     -1.428710
  H      -7.562952      2.281922     -0.200554
  H      -7.000480      3.669239      1.577236
  H      -6.053052      0.119331      3.227166
  H      -9.926550     -7.001990      5.988334
  H     -10.016978     -5.373683      5.277833
  H      -9.043709     -5.645622      6.735470
  H      -8.487584     -6.792563      3.922791
  H      -7.584968     -7.252277      5.372215
  H      -6.782358     -4.963026      5.685176
  H      -8.898476     -3.923659      3.865580
  H      -7.163317     -3.503784      3.615102
  H      -6.868394     -3.186725      5.877330
  H      -9.330047     -1.525251      3.726202
  H      -9.609974      0.933521      3.924206
  H      -8.411171      2.226469      5.673010
  H      -6.886604      2.474680      7.601460
  H      -6.728660     -1.465677      7.156930
  H      -1.318513     -6.429728      7.959853
  H      -1.662294     -5.219317      9.217729
  H      -0.012112     -5.422916      8.609744
  H      -1.068365     -3.363671      7.699178
  H      -0.560722     -4.475714      6.430571
  H      -2.726934     -3.167895      6.228115
  H      -3.604184     -5.259383      8.271445
  H      -3.855240     -3.491336      8.338174
  H      -4.737457     -4.792512      6.060033
  H      -4.786509     -7.201638      6.625132
  H      -6.043372     -9.008333      7.799578
  H      -7.851269     -8.439835      9.402591
  H      -9.266529     -7.020302     10.639390
  H      -7.153974     -4.236386      8.628865
  N      -4.720064     -2.953952      4.724939
  N      -5.120396     -1.959406      5.304659
  H      -4.494680     -1.154658      5.486538
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.514222900149
  N      -2.950129     -3.741976      2.317306
  C      -2.585147     -4.853613      1.413439
  C      -2.345674     -6.129139      2.203262
  N      -3.496319     -6.422925      3.103305
  C      -4.665493     -7.001639      2.409801
  C      -5.951272     -6.762281      3.205831
  N      -5.958323     -5.474445      3.906248
  Mo     -4.129503     -4.500930      3.893473
  N      -2.944806     -5.048264      5.397837
  C      -2.349555     -6.388761      5.324159
  C      -3.069802     -7.244054      4.269497
  H      -2.430399     -6.920656      6.287780
  H      -1.271058     -6.319622      5.087275
  H      -3.985933     -7.663753      4.707246
  H      -2.425465     -8.080041      3.947112
  H      -6.789447     -6.835851      2.485765
  H      -6.095533     -7.600576      3.915132
  H      -4.736812     -6.515235      1.427525
  H      -4.538426     -8.086152      2.241195
  H      -1.659842     -4.633577      0.848894
  H      -3.375089     -5.032847      0.655414
  H      -1.476535     -5.958429      2.855554
  H      -2.131163     -6.979544      1.532940
  C      -3.541399     -0.923348     -0.237652
  C      -3.181097     -2.337555      0.221914
  C      -3.728632     -2.697952      1.618192
  C      -5.209152     -3.187934      1.670903
  N      -6.236418     -2.283382      2.171382
  C      -6.540603     -1.071993      1.518267
  C      -7.055726     -1.063680      0.208861
  C      -7.414353      0.141564     -0.389282
  C      -7.290551      1.351929      0.297747
  C      -6.803670      1.345295      1.613790
  S      -6.640386      2.823099      2.572982
  C      -6.425805      0.138438      2.217248
  C      -9.347662     -6.080965      5.791673
  C      -8.133869     -6.418891      4.915597
  C      -7.207439     -5.223097      4.729394
  C      -7.901280     -3.897524      4.313308
  N      -7.830343     -3.016786      5.517844
  C      -8.047389     -1.655370      5.421168
  C      -8.838406     -0.985686      4.475666
  C      -8.983313      0.403443      4.559123
  C      -8.315265      1.157339      5.524225
  C      -7.485424      0.484800      6.440750
  S      -6.463943      1.270144      7.653793
  C      -7.369777     -0.896535      6.398855
  C      -1.043975     -5.447950      8.297734
  C      -1.273798     -4.363575      7.239517
  C      -2.676365     -4.223919      6.598850
  C      -3.810528     -4.396136      7.678094
  N      -5.124094     -4.551585      7.018980
  C      -5.881214     -5.623147      7.582695
  C      -5.584357     -6.974135      7.330544
  C      -6.292915     -7.980646      7.987400
  C      -7.307357     -7.666553      8.892810
  C      -7.621854     -6.320283      9.134225
  S      -8.921345     -5.810728     10.212045
  C      -6.902374     -5.308346      8.483937
  H      -3.082698     -0.708138     -1.213429
  H      -3.180537     -0.176021      0.484673
  H      -4.626795     -0.791191     -0.335752
  H      -2.084372     -2.425589      0.267470
  H      -3.539773     -3.067617     -0.521899
  H      -3.639633     -1.782172      2.229496
  H      -5.567894     -3.614623      0.718615
  H      -5.089937     -4.052114      2.369578
  H      -5.943508     -2.012219      3.115238
  H      -7.162667     -2.009410     -0.325271
  H      -7.801481      0.140547     -1.409993
  H      -7.579061      2.288891     -0.180294
  H      -7.021966      3.678819      1.597810
  H      -6.065445      0.132870      3.249710
  H      -9.924653     -6.990887      6.007217
  H     -10.014455     -5.364970      5.291387
  H      -9.039759     -5.632938      6.748670
  H      -8.487435     -6.790545      3.940000
  H      -7.583148     -7.244518      5.390216
  H      -6.782374     -4.951655      5.693717
  H      -8.899751     -3.935087      3.864462
  H      -7.169071     -3.505630      3.605190
  H      -6.880728     -3.166348      5.876524
  H      -9.332814     -1.548950      3.683223
  H      -9.613720      0.913271      3.828307
  H      -8.421584      2.241884      5.554607
  H      -6.913201      2.534365      7.479529
  H      -6.747502     -1.418554      7.122048
  H      -1.289821     -6.455934      7.937704
  H      -1.628752     -5.256401      9.207001
  H       0.017634     -5.449073      8.585218
  H      -1.052418     -3.387220      7.697634
  H      -0.551772     -4.487872      6.416744
  H      -2.723271     -3.186738      6.240347
  H      -3.582780     -5.294191      8.275620
  H      -3.828421     -3.526016      8.359175
  H      -4.732125     -4.807478      6.077607
  H      -4.785282     -7.220377      6.631536
  H      -6.049131     -9.028004      7.796965
  H      -7.849411     -8.460571      9.408662
  H      -9.254434     -7.043565     10.657325
  H      -7.131744     -4.255646      8.661157
  N      -4.716119     -2.961322      4.739894
  N      -5.118271     -1.971556      5.327128
  H      -4.510754     -1.142527      5.450697
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.518277858786
  N      -2.951476     -3.741956      2.325519
  C      -2.589590     -4.849304      1.416056
  C      -2.351945     -6.128626      2.200130
  N      -3.502801     -6.423474      3.098840
  C      -4.674388     -6.994288      2.402654
  C      -5.957380     -6.757059      3.203918
  N      -5.957826     -5.473341      3.911756
  Mo     -4.131450     -4.502119      3.898843
  N      -2.944018     -5.060487      5.396972
  C      -2.353949     -6.402717      5.317495
  C      -3.078828     -7.250956      4.261162
  H      -2.435123     -6.937654      6.279428
  H      -1.275485     -6.336787      5.079539
  H      -3.996220     -7.668393      4.698420
  H      -2.438777     -8.088634      3.934622
  H      -6.798689     -6.824462      2.486962
  H      -6.100811     -7.598894      3.909109
  H      -4.746078     -6.499955      1.424414
  H      -4.549961     -8.077773      2.225511
  H      -1.664263     -4.628344      0.851944
  H      -3.380019     -5.023510      0.657360
  H      -1.482042     -5.963400      2.852695
  H      -2.139867     -6.976772      1.526211
  C      -3.523435     -0.902587     -0.209334
  C      -3.172117     -2.321986      0.240726
  C      -3.724830     -2.690065      1.632776
  C      -5.208294     -3.173168      1.679636
  N      -6.230738     -2.265963      2.183543
  C      -6.535051     -1.057843      1.524634
  C      -7.045626     -1.056467      0.213449
  C      -7.402555      0.145493     -0.392166
  C      -7.281197      1.359465      0.288631
  C      -6.798405      1.359912      1.606092
  S      -6.637798      2.843035      2.557597
  C      -6.422752      0.156437      2.217416
  C      -9.326308     -6.080709      5.829774
  C      -8.121559     -6.417445      4.941340
  C      -7.198187     -5.220455      4.744516
  C      -7.901182     -3.900662      4.327044
  N      -7.834934     -3.012442      5.525850
  C      -8.061247     -1.652931      5.413611
  C      -8.862712     -1.005676      4.461193
  C      -9.019277      0.382895      4.522386
  C      -8.353810      1.157227      5.472465
  C      -7.515311      0.506777      6.396769
  S      -6.500827      1.326897      7.593255
  C      -7.386278     -0.874250      6.376376
  C      -1.019533     -5.475972      8.276588
  C      -1.260690     -4.383975      7.228883
  C      -2.668713     -4.243006      6.600787
  C      -3.794024     -4.422935      7.686399
  N      -5.112914     -4.565325      7.033988
  C      -5.875689     -5.634103      7.595185
  C      -5.591654     -6.985808      7.332781
  C      -6.308176     -7.990539      7.983601
  C      -7.317367     -7.673821      8.893775
  C      -7.618406     -6.326649      9.146529
  S      -8.909826     -5.814182     10.233105
  C      -6.891626     -5.316489      8.501397
  H      -3.060079     -0.682283     -1.181695
  H      -3.161132     -0.162703      0.519851
  H      -4.607647     -0.763789     -0.310397
  H      -2.075998     -2.416040      0.288378
  H      -3.532054     -3.044917     -0.509345
  H      -3.633910     -1.779389      2.251470
  H      -5.567229     -3.593237      0.724480
  H      -5.095916     -4.042582      2.374036
  H      -5.937656     -1.995572      3.127437
  H      -7.150520     -2.004737     -0.316413
  H      -7.786319      0.139055     -1.414062
  H      -7.568353      2.293730     -0.195321
  H      -7.002068      3.694441      1.572133
  H      -6.064677      0.156918      3.250673
  H      -9.900571     -6.990948      6.050955
  H      -9.998756     -5.364887      5.337007
  H      -9.008569     -5.633153      6.783484
  H      -8.484876     -6.789911      3.969641
  H      -7.564595     -7.242039      5.410363
  H      -6.767405     -4.945081      5.705826
  H      -8.903184     -3.952073      3.886974
  H      -7.180625     -3.503760      3.609089
  H      -6.885469     -3.152378      5.888654
  H      -9.355379     -1.585890      3.680095
  H      -9.656710      0.875635      3.786021
  H      -8.468831      2.241111      5.485738
  H      -6.966871      2.581588      7.396272
  H      -6.760789     -1.379436      7.105694
  H      -1.264486     -6.481822      7.910262
  H      -1.598673     -5.294019      9.191392
  H       0.043966     -5.475902      8.556757
  H      -1.038107     -3.410745      7.693026
  H      -0.544752     -4.499365      6.399546
  H      -2.720474     -3.203747      6.248917
  H      -3.565966     -5.327634      8.273920
  H      -3.802278     -3.559240      8.375395
  H      -4.729129     -4.818530      6.089552
  H      -4.796370     -7.234472      6.630273
  H      -6.074950     -9.038645      7.784609
  H      -7.865826     -8.466626      9.404573
  H      -9.255021     -7.048002     10.666106
  H      -7.111105     -4.263065      8.686551
  N      -4.713645     -2.966158      4.750760
  N      -5.120037     -1.983465      5.348908
  H      -4.539568     -1.129002      5.412298
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.522232644638
  N      -2.955493     -3.743017      2.336535
  C      -2.596756     -4.846208      1.421670
  C      -2.361261     -6.129201      2.200192
  N      -3.512472     -6.424586      3.097583
  C      -4.686535     -6.987335      2.398731
  C      -5.967226     -6.751129      3.203945
  N      -5.960433     -5.471739      3.919349
  Mo     -4.135980     -4.503586      3.907348
  N      -2.945448     -5.072794      5.398815
  C      -2.360965     -6.416905      5.313815
  C      -3.091118     -7.258211      4.256211
  H      -2.442488     -6.954524      6.274245
  H      -1.282574     -6.354620      5.074475
  H      -4.009802     -7.672946      4.693304
  H      -2.455747     -8.097881      3.925590
  H      -6.810796     -6.811050      2.489016
  H      -6.111877     -7.596440      3.904615
  H      -4.757691     -6.485475      1.424326
  H      -4.565309     -8.069872      2.213527
  H      -1.671315     -4.624531      0.858033
  H      -3.387600     -5.015423      0.662259
  H      -1.490573     -5.969552      2.852988
  H      -2.151780     -6.975258      1.522838
  C      -3.510953     -0.883880     -0.178844
  C      -3.166573     -2.307789      0.261964
  C      -3.723720     -2.683414      1.649991
  C      -5.210120     -3.159190      1.691302
  N      -6.227236     -2.248505      2.197852
  C      -6.530878     -1.044058      1.532407
  C      -7.034768     -1.049898      0.218669
  C      -7.387541      0.148812     -0.395698
  C      -7.267946      1.366680      0.278222
  C      -6.791018      1.374470      1.597733
  S      -6.631679      2.863443      2.540398
  C      -6.420335      0.174274      2.218282
  C      -9.324578     -6.067113      5.844700
  C      -8.121979     -6.408187      4.955490
  C      -7.197193     -5.212775      4.752592
  C      -7.902952     -3.897723      4.326450
  N      -7.845715     -3.001864      5.519341
  C      -8.075902     -1.643572      5.392554
  C      -8.881467     -1.013582      4.431920
  C      -9.046477      0.374293      4.475037
  C      -8.386462      1.163892      5.415936
  C      -7.545167      0.530291      6.349123
  S      -6.542002      1.377361      7.536950
  C      -7.405798     -0.850153      6.345635
  C      -0.991840     -5.497901      8.255785
  C      -1.248041     -4.400053      7.217869
  C      -2.662675     -4.261046      6.604573
  C      -3.776738     -4.450228      7.698432
  N      -5.101443     -4.584241      7.055411
  C      -5.862855     -5.654303      7.615952
  C      -5.583810     -7.005041      7.343757
  C      -6.299641     -8.011960      7.991877
  C      -7.302606     -7.698348      8.909833
  C      -7.597602     -6.352119      9.174029
  S      -8.881053     -5.844242     10.272625
  C      -6.871969     -5.339687      8.530917
  H      -3.043769     -0.658261     -1.148101
  H      -3.147782     -0.150761      0.556696
  H      -4.594255     -0.739843     -0.282243
  H      -2.070955     -2.406668      0.311272
  H      -3.527309     -3.024200     -0.493914
  H      -3.630809     -1.777757      2.275785
  H      -5.569330     -3.572723      0.733456
  H      -5.105089     -4.033460      2.381672
  H      -5.934268     -1.978461      3.141748
  H      -7.137718     -2.000884     -0.306570
  H      -7.766348      0.136781     -1.419354
  H      -7.551626      2.298310     -0.212718
  H      -6.973523      3.710218      1.542993
  H      -6.065872      0.180847      3.252744
  H      -9.899979     -6.975701      6.069585
  H      -9.996833     -5.351624      5.351256
  H      -9.004327     -5.617509      6.796262
  H      -8.487601     -6.783143      3.985581
  H      -7.564804     -7.231757      5.425863
  H      -6.767022     -4.932308      5.713187
  H      -8.905795     -3.960427      3.889213
  H      -7.188432     -3.499169      3.602683
  H      -6.898949     -3.135054      5.891472
  H      -9.370475     -1.606685      3.658358
  H      -9.686340      0.854009      3.732232
  H      -8.507799      2.247068      5.415647
  H      -7.023176      2.623427      7.322741
  H      -6.781219     -1.342696      7.081973
  H      -1.234270     -6.502529      7.884633
  H      -1.564393     -5.325760      9.176618
  H       0.073882     -5.494001      8.527205
  H      -1.025215     -3.429049      7.686568
  H      -0.539436     -4.506136      6.381030
  H      -2.721858     -3.220150      6.258739
  H      -3.545081     -5.360427      8.276263
  H      -3.776523     -3.592455      8.394533
  H      -4.726255     -4.832160      6.106846
  H      -4.792771     -7.251614      6.635690
  H      -6.070965     -9.059402      7.784480
  H      -7.850901     -8.492952      9.417929
  H      -9.229915     -7.080793     10.694641
  H      -7.087259     -4.286908      8.724303
  N      -4.714025     -2.971250      4.765134
  N      -5.124753     -1.996212      5.374813
  H      -4.575530     -1.119116      5.382618
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.525923424946
  N      -2.955189     -3.746217      2.347132
  C      -2.602922     -4.845269      1.425602
  C      -2.371059     -6.133041      2.197351
  N      -3.521773     -6.427404      3.095196
  C      -4.700131     -6.980117      2.395852
  C      -5.976658     -6.743104      3.207132
  N      -5.960086     -5.467716      3.929291
  Mo     -4.135501     -4.506088      3.916259
  N      -2.941716     -5.088574      5.399779
  C      -2.364794     -6.435263      5.307791
  C      -3.102548     -7.268149      4.249177
  H      -2.446654     -6.975982      6.266479
  H      -1.286626     -6.377990      5.066143
  H      -4.022486     -7.679239      4.687039
  H      -2.473380     -8.110429      3.913301
  H      -6.823593     -6.794932      2.495592
  H      -6.122513     -7.591201      3.904101
  H      -4.771632     -6.470592      1.425500
  H      -4.584152     -8.061811      2.202388
  H      -1.677729     -4.624192      0.861330
  H      -3.395553     -5.007431      0.666495
  H      -1.498295     -5.981006      2.849060
  H      -2.166784     -6.976931      1.515709
  C      -3.492440     -0.864003     -0.145209
  C      -3.156767     -2.293290      0.284518
  C      -3.717412     -2.677033      1.668720
  C      -5.207224     -3.143828      1.705515
  N      -6.218789     -2.230365      2.216918
  C      -6.525369     -1.027635      1.550577
  C      -7.023400     -1.035293      0.234665
  C      -7.377577      0.162262     -0.381128
  C      -7.265248      1.380472      0.293303
  C      -6.793764      1.389778      1.614723
  S      -6.644286      2.879153      2.558472
  C      -6.421837      0.190873      2.236726
  C      -9.305346     -6.060902      5.884743
  C      -8.109517     -6.402615      4.987034
  C      -7.191127     -5.204638      4.767474
  C      -7.908076     -3.899802      4.328752
  N      -7.856085     -2.985858      5.507413
  C      -8.094373     -1.630210      5.357515
  C      -8.911006     -1.026296      4.389382
  C      -9.087177      0.360410      4.404969
  C      -8.428888      1.173539      5.326444
  C      -7.577723      0.565713      6.267452
  S      -6.581516      1.449856      7.434425
  C      -7.424416     -0.813217      6.289764
  C      -0.961921     -5.529572      8.234924
  C      -1.230743     -4.424423      7.208060
  C      -2.651217     -4.284694      6.608807
  C      -3.755244     -4.483106      7.709660
  N      -5.085454     -4.603906      7.074725
  C      -5.851424     -5.672571      7.631479
  C      -5.584410     -7.023072      7.346658
  C      -6.306446     -8.029750      7.988178
  C      -7.303407     -7.715991      8.912469
  C      -7.585677     -6.369854      9.190252
  S      -8.859961     -5.861770     10.299659
  C      -6.854232     -5.357783      8.553229
  H      -3.022135     -0.632943     -1.111619
  H      -3.126451     -0.138996      0.596919
  H      -4.574665     -0.712929     -0.249544
  H      -2.061783     -2.398736      0.334140
  H      -3.520220     -3.001781     -0.477457
  H      -3.620590     -1.777216      2.302375
  H      -5.567836     -3.549611      0.744953
  H      -5.109849     -4.023188      2.391024
  H      -5.925617     -1.962812      3.161315
  H      -7.120738     -1.986376     -0.291346
  H      -7.752030      0.149045     -1.406327
  H      -7.550448      2.311049     -0.198654
  H      -6.975240      3.725426      1.557002
  H      -6.071449      0.198343      3.272504
  H      -9.875367     -6.970189      6.120136
  H      -9.984738     -5.350700      5.393537
  H      -8.977958     -5.604824      6.830705
  H      -8.482040     -6.785428      4.022816
  H      -7.544335     -7.220464      5.457748
  H      -6.758208     -4.912563      5.723954
  H      -8.914113     -3.980278      3.901271
  H      -7.205548     -3.503279      3.591756
  H      -6.909441     -3.105923      5.883650
  H      -9.399824     -1.638887      3.631152
  H      -9.735113      0.819945      3.656456
  H      -8.559289      2.255387      5.305611
  H      -7.081620      2.684136      7.197056
  H      -6.794974     -1.285584      7.032443
  H      -1.202812     -6.532171      7.857510
  H      -1.528392     -5.367596      9.161350
  H       0.105704     -5.523443      8.498550
  H      -1.006525     -3.456551      7.682567
  H      -0.529190     -4.521302      6.364201
  H      -2.716139     -3.241629      6.270563
  H      -3.522837     -5.400407      8.276154
  H      -3.745084     -3.632702      8.414415
  H      -4.719330     -4.847499      6.122643
  H      -4.797614     -7.270140      6.634003
  H      -6.087592     -9.077158      7.770474
  H      -7.856839     -8.510497      9.415042
  H      -9.219358     -7.099648     10.708601
  H      -7.060053     -4.305066      8.756772
  N      -4.705775     -2.976982      4.781331
  N      -5.117330     -2.008626      5.402528
  H      -4.594584     -1.116086      5.364795
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.529264102274
  N      -2.956876     -3.748890      2.358183
  C      -2.610823     -4.843580      1.429853
  C      -2.381850     -6.136097      2.194591
  N      -3.531629     -6.429948      3.093364
  C      -4.714449     -6.973146      2.394033
  C      -5.986975     -6.735388      3.211376
  N      -5.960633     -5.463972      3.940134
  Mo     -4.136085     -4.508959      3.926053
  N      -2.938496     -5.104316      5.401192
  C      -2.368384     -6.453150      5.301813
  C      -3.113634     -7.277792      4.242327
  H      -2.450006     -6.997174      6.258690
  H      -1.290590     -6.400197      5.057434
  H      -4.034378     -7.685890      4.681246
  H      -2.490290     -8.122158      3.900791
  H      -6.837127     -6.779054      2.503133
  H      -6.134231     -7.586264      3.904552
  H      -4.786553     -6.456364      1.427596
  H      -4.603587     -8.053960      2.192639
  H      -1.686124     -4.622634      0.864707
  H      -3.405390     -4.998972      0.671317
  H      -1.506857     -5.991327      2.844862
  H      -2.182681     -6.977599      1.508480
  C      -3.479945     -0.845332     -0.111924
  C      -3.151144     -2.279336      0.307076
  C      -3.713913     -2.670872      1.688027
  C      -5.206762     -3.129223      1.721668
  N      -6.212061     -2.212629      2.238264
  C      -6.519440     -1.011333      1.570552
  C      -7.012983     -1.020626      0.253001
  C      -7.364217      0.176348     -0.365582
  C      -7.252473      1.395484      0.307147
  C      -6.784920      1.406315      1.629940
  S      -6.634786      2.897404      2.570929
  C      -6.417317      0.207891      2.255245
  C      -9.290461     -6.045529      5.921825
  C      -8.100278     -6.392405      5.019030
  C      -7.187066     -5.193644      4.780492
  C      -7.913526     -3.899819      4.324736
  N      -7.865991     -2.966016      5.487345
  C      -8.113753     -1.613824      5.314795
  C      -8.943412     -1.036003      4.341748
  C      -9.134743      0.348373      4.333789
  C      -8.480485      1.184061      5.237445
  C      -7.617148      0.602116      6.183359
  S      -6.631625      1.521877      7.332248
  C      -7.445615     -0.774277      6.227152
  C      -0.932866     -5.560436      8.214557
  C      -1.214299     -4.448297      7.198720
  C      -2.640453     -4.308375      6.613429
  C      -3.734316     -4.516691      7.721104
  N      -5.069797     -4.626621      7.094719
  C      -5.837374     -5.695642      7.648384
  C      -5.578083     -7.045191      7.352392
  C      -6.302228     -8.053284      7.989265
  C      -7.293473     -7.741827      8.920351
  C      -7.567423     -6.396607      9.210309
  S      -8.833401     -5.891638     10.330940
  C      -6.834132     -5.383166      8.577497
  H      -3.007712     -0.608893     -1.076060
  H      -3.111188     -0.127734      0.636011
  H      -4.561348     -0.688394     -0.216101
  H      -2.056672     -2.390311      0.356117
  H      -3.517340     -2.980543     -0.460294
  H      -3.613062     -1.776643      2.328973
  H      -5.569368     -3.527371      0.758751
  H      -5.116254     -4.013382      2.402316
  H      -5.917796     -1.947688      3.182929
  H      -7.108859     -1.972139     -0.272418
  H      -7.735267      0.162034     -1.391983
  H      -7.534817      2.325607     -0.187258
  H      -6.945472      3.743091      1.562492
  H      -6.069892      0.216206      3.292035
  H      -9.856154     -6.954020      6.170304
  H      -9.975553     -5.341937      5.429064
  H      -8.957107     -5.579610      6.860727
  H      -8.478363     -6.785985      4.061316
  H      -7.528683     -7.203386      5.493704
  H      -6.752264     -4.887176      5.732285
  H      -8.922192     -3.997807      3.906711
  H      -7.221643     -3.508094      3.574582
  H      -6.918950     -3.072045      5.866376
  H      -9.431174     -1.667265      3.598369
  H      -9.792563      0.787707      3.581787
  H      -8.623627      2.263743      5.199604
  H      -7.150845      2.743665      7.072696
  H      -6.811640     -1.226751      6.975552
  H      -1.171998     -6.561069      7.830952
  H      -1.493348     -5.408610      9.146350
  H       0.136577     -5.551729      8.470552
  H      -0.988863     -3.483465      7.678856
  H      -0.519830     -4.536025      6.348017
  H      -2.711418     -3.263238      6.282928
  H      -3.500022     -5.440415      8.276622
  H      -3.715283     -3.673379      8.433923
  H      -4.712277     -4.864750      6.138859
  H      -4.795128     -7.290860      6.635019
  H      -6.089679     -9.100038      7.762447
  H      -7.848795     -8.537503      9.418936
  H      -9.198532     -7.131387     10.728894
  H      -7.033705     -4.331112      8.790320
  N      -4.699561     -2.983990      4.799811
  N      -5.112080     -2.023378      5.433755
  H      -4.617338     -1.117309      5.356876
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.532350030636
  N      -2.958073     -3.751399      2.369512
  C      -2.618770     -4.841591      1.434088
  C      -2.392622     -6.139029      2.191394
  N      -3.541115     -6.432409      3.091550
  C      -4.728651     -6.965986      2.392782
  C      -5.996907     -6.727416      3.216519
  N      -5.960653     -5.459965      3.951615
  Mo     -4.135719     -4.512039      3.936411
  N      -2.934201     -5.120664      5.402755
  C      -2.370917     -6.471531      5.295396
  C      -3.123946     -7.287620      4.235087
  H      -2.452003     -7.019152      6.250296
  H      -1.293619     -6.422772      5.047911
  H      -4.045301     -7.692903      4.675280
  H      -2.506506     -8.133859      3.887459
  H      -6.850349     -6.762964      2.511770
  H      -6.145527     -7.580950      3.906046
  H      -4.801625     -6.442063      1.430286
  H      -4.623104     -8.045866      2.183544
  H      -1.694763     -4.620806      0.867743
  H      -3.415606     -4.989917      0.676489
  H      -1.515152     -6.001762      2.839851
  H      -2.198961     -6.977950      1.500549
  C      -3.467327     -0.826821     -0.078193
  C      -3.145726     -2.265516      0.329991
  C      -3.710072     -2.664575      1.707968
  C      -5.205917     -3.114413      1.739315
  N      -6.204851     -2.194806      2.261671
  C      -6.513605     -0.994406      1.593754
  C      -7.004666     -1.004272      0.275326
  C      -7.353639      0.192651     -0.344632
  C      -7.241153      1.412195      0.327122
  C      -6.775561      1.423463      1.650591
  S      -6.623071      2.915501      2.589749
  C      -6.411736      0.224957      2.277744
  C      -9.274719     -6.030250      5.959675
  C      -8.089594     -6.382228      5.052572
  C      -7.182857     -5.182349      4.793728
  C      -7.919702     -3.900835      4.319415
  N      -7.874756     -2.944910      5.463470
  C      -8.133586     -1.597095      5.267187
  C      -8.979315     -1.046938      4.291918
  C      -9.186969      0.334358      4.260065
  C      -8.534977      1.193510      5.142791
  C      -7.656183      0.639099      6.090631
  S      -6.678930      1.595218      7.217161
  C      -7.465198     -0.733982      6.156242
  C      -0.903900     -5.593095      8.194703
  C      -1.196936     -4.473901      7.189999
  C      -2.628411     -4.333059      6.618299
  C      -3.712537     -4.551008      7.732334
  N      -5.053019     -4.649862      7.114305
  C      -5.822922     -5.718707      7.664787
  C      -5.571446     -7.067479      7.358874
  C      -6.298441     -8.076299      7.991301
  C      -7.284728     -7.766273      8.928016
  C      -7.550348     -6.421804      9.228712
  S      -8.808944     -5.918783     10.358769
  C      -6.814402     -5.407704      8.600005
  H      -2.993572     -0.585314     -1.040292
  H      -3.095181     -0.116758      0.675226
  H      -4.547863     -0.663650     -0.181595
  H      -2.051810     -2.382368      0.377870
  H      -3.515270     -2.959287     -0.442500
  H      -3.604740     -1.775947      2.355990
  H      -5.571021     -3.504798      0.774233
  H      -5.121833     -4.003279      2.414988
  H      -5.909077     -1.932790      3.206572
  H      -7.100139     -1.955828     -0.250004
  H      -7.722893      0.178059     -1.371653
  H      -7.521191      2.342283     -0.168597
  H      -6.916698      3.761152      1.576185
  H      -6.066095      0.233121      3.315107
  H      -9.834978     -6.938098      6.222325
  H      -9.966202     -5.334772      5.464368
  H      -8.936228     -5.552888      6.890844
  H      -8.472519     -6.788129      4.101927
  H      -7.510859     -7.185105      5.532187
  H      -6.746366     -4.859985      5.740159
  H      -8.931320     -4.016684      3.912744
  H      -7.239300     -3.516184      3.554697
  H      -6.926223     -3.035128      5.842335
  H      -9.467690     -1.697549      3.565886
  H      -9.857161      0.752201      3.506756
  H      -8.691985      2.270423      5.087704
  H      -7.216840      2.803712      6.934791
  H      -6.824237     -1.165326      6.908541
  H      -1.141924     -6.591537      7.804852
  H      -1.458377     -5.451059      9.131631
  H       0.167256     -5.582448      8.443263
  H      -0.969792     -3.512293      7.675802
  H      -0.509468     -4.552867      6.332771
  H      -2.704708     -3.285806      6.295796
  H      -3.476817     -5.481033      8.276940
  H      -3.684647     -3.714810      8.452989
  H      -4.704012     -4.882652      6.154862
  H      -4.791806     -7.312409      6.637637
  H      -6.092215     -9.122519      7.756426
  H      -7.842535     -8.562557      9.422798
  H      -9.180412     -7.159787     10.746716
  H      -7.007737     -4.356175      8.820962
  N      -4.692102     -2.991522      4.819604
  N      -5.104894     -2.038659      5.466264
  H      -4.638925     -1.120905      5.354237
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.535762599766
  N      -2.958993     -3.753318      2.381130
  C      -2.625214     -4.838731      1.438916
  C      -2.401786     -6.140916      2.188988
  N      -3.549625     -6.434074      3.089573
  C      -4.741367     -6.957365      2.390035
  C      -6.006022     -6.718269      3.219198
  N      -5.959496     -5.456009      3.962389
  Mo     -4.135001     -4.514339      3.946726
  N      -2.929424     -5.136405      5.403980
  C      -2.373665     -6.489512      5.288998
  C      -3.134426     -7.296822      4.227794
  H      -2.454866     -7.040499      6.241989
  H      -1.296764     -6.445484      5.038847
  H      -4.056775     -7.698813      4.668857
  H      -2.523214     -8.145209      3.874370
  H      -6.862205     -6.744169      2.517298
  H      -6.157181     -7.575155      3.903911
  H      -4.814104     -6.425540      1.431887
  H      -4.641149     -8.036075      2.172187
  H      -1.701632     -4.617561      0.872020
  H      -3.423624     -4.980462      0.681685
  H      -1.522369     -6.010932      2.836187
  H      -2.212928     -6.977207      1.493618
  C      -3.450725     -0.807566     -0.044011
  C      -3.137682     -2.251067      0.353497
  C      -3.705279     -2.657675      1.727759
  C      -5.204214     -3.098809      1.755540
  N      -6.197040     -2.176003      2.282213
  C      -6.508290     -0.979077      1.609847
  C      -7.000050     -0.995144      0.291779
  C      -7.347734      0.199130     -0.334030
  C      -7.231955      1.422070      0.330839
  C      -6.764538      1.439486      1.653573
  S      -6.605406      2.936661      2.583546
  C      -6.403948      0.243517      2.287081
  C      -9.262678     -6.014721      5.987923
  C      -8.081743     -6.370725      5.077298
  C      -7.178695     -5.170799      4.804096
  C      -7.923352     -3.899883      4.312575
  N      -7.882083     -2.926194      5.440786
  C      -8.152156     -1.582419      5.227097
  C      -9.014525     -1.055157      4.253762
  C      -9.240411      0.322511      4.207032
  C      -8.592435      1.200125      5.074310
  C      -7.697350      0.668478      6.019495
  S      -6.729461      1.653748      7.129183
  C      -7.484940     -0.700763      6.097716
  C      -0.871427     -5.624722      8.171607
  C      -1.178019     -4.498287      7.179166
  C      -2.615435     -4.357553      6.622832
  C      -3.688483     -4.586525      7.743789
  N      -5.034293     -4.673262      7.135025
  C      -5.807921     -5.740210      7.683432
  C      -5.564283     -7.089100      7.371746
  C      -6.296179     -8.096580      8.000622
  C      -7.279631     -7.785032      8.939732
  C      -7.536763     -6.440482      9.247070
  S      -8.790436     -5.935784     10.382130
  C      -6.796034     -5.427816      8.621670
  H      -2.974058     -0.561154     -1.003397
  H      -3.075743     -0.105404      0.715377
  H      -4.530100     -0.637510     -0.147960
  H      -2.044463     -2.374364      0.401330
  H      -3.509943     -2.937038     -0.424633
  H      -3.596219     -1.774849      2.383100
  H      -5.570837     -3.481662      0.788103
  H      -5.127576     -3.992211      2.426610
  H      -5.900496     -1.915039      3.227010
  H      -7.097253     -1.949012     -0.228924
  H      -7.718062      0.179803     -1.360567
  H      -7.510435      2.350026     -0.169670
  H      -6.889327      3.777455      1.563206
  H      -6.056788      0.256043      3.323694
  H      -9.819524     -6.921707      6.260526
  H      -9.958486     -5.324292      5.491622
  H      -8.919730     -5.530072      6.913605
  H      -8.468548     -6.784481      4.131593
  H      -7.498208     -7.168384      5.559525
  H      -6.742370     -4.835875      5.747090
  H      -8.937380     -4.031885      3.916336
  H      -7.253581     -3.520734      3.535073
  H      -6.932794     -3.002048      5.820665
  H      -9.502951     -1.720977      3.541711
  H      -9.923527      0.722626      3.455704
  H      -8.764878      2.273997      5.009168
  H      -7.280055      2.851041      6.824791
  H      -6.836877     -1.114981      6.851489
  H      -1.107600     -6.620944      7.775089
  H      -1.419273     -5.493739      9.114056
  H       0.201546     -5.611085      8.411964
  H      -0.949332     -3.540036      7.670891
  H      -0.498519     -4.567367      6.314750
  H      -2.698286     -3.308174      6.308975
  H      -3.451173     -5.523282      8.276402
  H      -3.650747     -3.758150      8.472762
  H      -4.694981     -4.901252      6.171985
  H      -4.786420     -7.335638      6.649146
  H      -6.096403     -9.142918      7.760830
  H      -7.841691     -8.580276      9.431331
  H      -9.170432     -7.176713     10.761875
  H      -6.983213     -4.376157      8.847323
  N      -4.685598     -2.998899      4.839627
  N      -5.100741     -2.056274      5.501873
  H      -4.666145     -1.126891      5.360674
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.539264647228
  N      -2.960898     -3.755393      2.392765
  C      -2.632707     -4.835631      1.443449
  C      -2.411198     -6.142470      2.186082
  N      -3.557834     -6.435839      3.087686
  C      -4.753808     -6.948890      2.387866
  C      -6.014498     -6.709800      3.222962
  N      -5.957670     -5.453096      3.974570
  Mo     -4.134042     -4.516867      3.957560
  N      -2.923628     -5.152191      5.404961
  C      -2.375428     -6.507453      5.282113
  C      -3.144217     -7.306049      4.220373
  H      -2.456438     -7.061784      6.233220
  H      -1.299039     -6.468085      5.028958
  H      -4.067365     -7.704695      4.662723
  H      -2.539401     -8.156532      3.860962
  H      -6.873586     -6.725999      2.524267
  H      -6.167825     -7.570144      3.902745
  H      -4.826723     -6.408952      1.434306
  H      -4.658727     -8.026242      2.161098
  H      -1.709927     -4.613603      0.875595
  H      -3.432992     -4.970978      0.687006
  H      -1.529580     -6.019496      2.831509
  H      -2.227232     -6.976014      1.486105
  C      -3.441059     -0.787323     -0.007842
  C      -3.131827     -2.234709      0.378185
  C      -3.701509     -2.650625      1.748511
  C      -5.203162     -3.083167      1.772278
  N      -6.189791     -2.157510      2.303390
  C      -6.502430     -0.962486      1.628992
  C      -6.989251     -0.980858      0.309171
  C      -7.335376      0.212464     -0.319396
  C      -7.222490      1.436450      0.343986
  C      -6.759092      1.455929      1.668076
  S      -6.602186      2.954586      2.596211
  C      -6.400705      0.261010      2.304336
  C      -9.249049     -6.003113      6.018398
  C      -8.072381     -6.362067      5.103757
  C      -7.174392     -5.161356      4.815673
  C      -7.928655     -3.903065      4.305503
  N      -7.890185     -2.909551      5.415109
  C      -8.169398     -1.570199      5.181092
  C      -9.046913     -1.066734      4.208684
  C      -9.287643      0.307328      4.143004
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  C      -7.732604      0.696288      5.935900
  S      -6.773706      1.710514      7.027384
  C      -7.501796     -0.668939      6.030328
  C      -0.836542     -5.656312      8.146402
  C      -1.157760     -4.522449      7.167206
  C      -2.601371     -4.382649      6.627264
  C      -3.662424     -4.624319      7.755211
  N      -5.013689     -4.697087      7.156577
  C      -5.793085     -5.760280      7.703307
  C      -5.559628     -7.109864      7.386768
  C      -6.298979     -8.114198      8.011911
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  C      -7.525893     -6.453555      9.265647
  S      -8.774555     -5.944066     10.404336
  C      -6.777924     -5.444158      8.643628
  H      -2.962799     -0.534114     -0.964617
  H      -3.065109     -0.092240      0.757537
  H      -4.519948     -0.613793     -0.111620
  H      -2.038975     -2.361381      0.425557
  H      -3.505149     -2.913505     -0.405705
  H      -3.589177     -1.774192      2.411858
  H      -5.570879     -3.457965      0.802179
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  H      -5.893970     -1.899622      3.248946
  H      -7.084247     -1.935236     -0.210883
  H      -7.702466      0.191536     -1.347033
  H      -7.499831      2.363499     -0.158755
  H      -6.881098      3.793828      1.573247
  H      -6.056555      0.274482      3.341757
  H      -9.801458     -6.909656      6.301174
  H      -9.950041     -5.318377      5.521527
  H      -8.901771     -5.510997      6.938445
  H      -8.463088     -6.783854      4.163209
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  H      -6.738914     -4.812846      5.755022
  H      -8.945452     -4.052643      3.921999
  H      -7.271200     -3.531162      3.513394
  H      -6.940831     -2.971936      5.797359
  H      -9.536610     -1.748475      3.512742
  H      -9.982423      0.688920      3.392753
  H      -8.827644      2.275093      4.913891
  H      -7.330056      2.897224      6.693821
  H      -6.847557     -1.065203      6.786776
  H      -1.070267     -6.650175      7.742693
  H      -1.377540     -5.537415      9.094415
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  H      -0.927747     -3.567748      7.665213
  H      -0.486823     -4.580717      6.295332
  H      -2.691834     -3.331075      6.322928
  H      -3.423719     -5.568611      8.274129
  H      -3.613870     -3.804983      8.493453
  H      -4.685227     -4.921168      6.189957
  H      -4.783670     -7.359863      6.663250
  H      -6.107666     -9.161074      7.767746
  H      -7.848077     -8.591522      9.440767
  H      -9.166615     -7.183791     10.775544
  H      -6.957005     -4.391957      8.873274
  N      -4.678719     -3.006416      4.859846
  N      -5.096092     -2.074083      5.537615
  H      -4.691264     -1.134971      5.371882
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.542803351737
  N      -2.961285     -3.757687      2.404218
  C      -2.637379     -4.832972      1.448653
  C      -2.418405     -6.144126      2.184543
  N      -3.564654     -6.437355      3.086261
  C      -4.764306     -6.940171      2.385318
  C      -6.021889     -6.700585      3.224928
  N      -5.955134     -5.449507      3.984862
  Mo     -4.132407     -4.518820      3.967597
  N      -2.917998     -5.166713      5.406025
  C      -2.377566     -6.524238      5.276377
  C      -3.153859     -7.314513      4.214159
  H      -2.459022     -7.081392      6.225859
  H      -1.301561     -6.489840      5.020796
  H      -4.078243     -7.709187      4.657432
  H      -2.555476     -8.167456      3.849734
  H      -6.883043     -6.706845      2.528590
  H      -6.178426     -7.564193      3.899730
  H      -4.836291     -6.392515      1.436130
  H      -4.674343     -8.016174      2.150112
  H      -1.714837     -4.610059      0.880744
  H      -3.438700     -4.962340      0.692229
  H      -1.535184     -6.027855      2.828883
  H      -2.238674     -6.975183      1.480484
  C      -3.421473     -0.769698      0.025177
  C      -3.120545     -2.221294      0.401654
  C      -3.695237     -2.644393      1.767497
  C      -5.199894     -3.068104      1.786065
  N      -6.181085     -2.139535      2.320108
  C      -6.497039     -0.948372      1.641317
  C      -6.986019     -0.972887      0.322420
  C      -7.333073      0.217750     -0.310798
  C      -7.218050      1.444861      0.346380
  C      -6.751457      1.470240      1.669240
  S      -6.589210      2.973278      2.589515
  C      -6.393304      0.278038      2.310269
  C      -9.238494     -5.988010      6.041533
  C      -8.066374     -6.350525      5.122746
  C      -7.170342     -5.150529      4.823667
  C      -7.931531     -3.902510      4.297199
  N      -7.895643     -2.893137      5.391106
  C      -8.186466     -1.558060      5.143241
  C      -9.081758     -1.075191      4.176617
  C      -9.340499      0.294782      4.100129
  C      -8.697898      1.207895      4.934250
  C      -7.770741      0.720314      5.871146
  S      -6.819583      1.758386      6.946922
  C      -7.518637     -0.640395      5.973665
  C      -0.802158     -5.685105      8.120846
  C      -1.138325     -4.544032      7.155228
  C      -2.587977     -4.406255      6.631629
  C      -3.636745     -4.661800      7.766084
  N      -4.993140     -4.720176      7.177635
  C      -5.778765     -5.779050      7.722924
  C      -5.555801     -7.129306      7.401660
  C      -6.302829     -8.130173      8.023186
  C      -7.280745     -7.810463      8.965260
  C      -7.515762     -6.464641      9.283936
  S      -8.759277     -5.949978     10.426180
  C      -6.760270     -5.458829      8.665239
  H      -2.938979     -0.511898     -0.928221
  H      -3.044315     -0.081954      0.796572
  H      -4.499065     -0.589983     -0.080790
  H      -2.028426     -2.353787      0.450486
  H      -3.494974     -2.892751     -0.388039
  H      -3.580112     -1.773908      2.438173
  H      -5.567615     -3.435638      0.813300
  H      -5.139954     -3.970067      2.448439
  H      -5.885811     -1.882582      3.265751
  H      -7.082564     -1.929333     -0.193416
  H      -7.702419      0.192245     -1.337508
  H      -7.495755      2.369663     -0.160242
  H      -6.870345      3.807808      1.563335
  H      -6.046099      0.295319      3.346396
  H      -9.789209     -6.893360      6.331298
  H      -9.942364     -5.305541      5.545624
  H      -8.886348     -5.492187      6.957723
  H      -8.461388     -6.776610      4.185925
  H      -7.473790     -7.139786      5.607310
  H      -6.736325     -4.791678      5.760606
  H      -8.950684     -4.067155      3.925482
  H      -7.285202     -3.536816      3.492347
  H      -6.946147     -2.942919      5.774956
  H      -9.572807     -1.770029      3.494696
  H     -10.049318      0.660255      3.354983
  H      -8.899329      2.275188      4.849857
  H      -7.382501      2.935273      6.590656
  H      -6.855292     -1.021135      6.728681
  H      -1.032811     -6.676583      7.709658
  H      -1.336608     -5.578841      9.074103
  H       0.274184     -5.663319      8.344795
  H      -0.907537     -3.592864      7.659656
  H      -0.475961     -4.590928      6.276122
  H      -2.686871     -3.352649      6.337092
  H      -3.396718     -5.613998      8.270180
  H      -3.577317     -3.852408      8.514249
  H      -4.675724     -4.940913      6.207474
  H      -4.781957     -7.382949      6.677004
  H      -6.120254     -9.177590      7.774760
  H      -7.855579     -8.600525      9.450322
  H      -9.163360     -7.188188     10.789386
  H      -6.930799     -4.406111      8.898893
  N      -4.672489     -3.013559      4.878486
  N      -5.093762     -2.093313      5.572674
  H      -4.721110     -1.144248      5.386268
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.546173163780
  N      -2.963191     -3.758948      2.416742
  C      -2.643669     -4.828664      1.454236
  C      -2.426245     -6.144340      2.182536
  N      -3.571249     -6.438466      3.085139
  C      -4.774730     -6.931811      2.384075
  C      -6.028734     -6.692699      3.229132
  N      -5.952629     -5.446940      3.996739
  Mo     -4.131124     -4.521119      3.978941
  N      -2.912007     -5.181499      5.407636
  C      -2.378090     -6.540625      5.270054
  C      -3.161881     -7.322662      4.207604
  H      -2.458696     -7.101289      6.217613
  H      -1.302742     -6.509966      5.011211
  H      -4.086888     -7.714146      4.652337
  H      -2.569554     -8.177421      3.837482
  H      -6.892313     -6.690010      2.535772
  H      -6.187317     -7.559448      3.899328
  H      -4.846916     -6.376578      1.439341
  H      -4.689301     -8.006321      2.140420
  H      -1.721824     -4.604227      0.885809
  H      -3.446475     -4.951977      0.698354
  H      -1.541045     -6.034621      2.825173
  H      -2.250857     -6.972443      1.473897
  C      -3.413009     -0.750925      0.060154
  C      -3.113814     -2.205332      0.426906
  C      -3.691273     -2.637213      1.788534
  C      -5.198364     -3.052654      1.802219
  N      -6.173972     -2.121140      2.339462
  C      -6.491920     -0.932545      1.657785
  C      -6.978640     -0.960765      0.338150
  C      -7.325676      0.228206     -0.298247
  C      -7.212694      1.457044      0.356011
  C      -6.747325      1.485960      1.679204
  S      -6.585884      2.991319      2.595972
  C      -6.389114      0.295595      2.323219
  C      -9.225756     -5.972770      6.069959
  C      -8.059085     -6.339809      5.146316
  C      -7.166084     -5.140606      4.833323
  C      -7.934824     -3.904516      4.288571
  N      -7.900390     -2.876602      5.363571
  C      -8.201154     -1.546700      5.098074
  C      -9.110961     -1.085796      4.134252
  C      -9.383603      0.280195      4.041458
  C      -8.743397      1.210534      4.858346
  C      -7.802958      0.744513      5.792458
  S      -6.861119      1.807330      6.852267
  C      -7.533137     -0.611712      5.907986
  C      -0.767396     -5.714488      8.094765
  C      -1.119162     -4.565701      7.144086
  C      -2.574770     -4.430840      6.636956
  C      -3.610964     -4.702413      7.777354
  N      -4.972347     -4.745488      7.199576
  C      -5.765067     -5.799480      7.743140
  C      -5.554883     -7.150164      7.415190
  C      -6.310543     -8.147136      8.032475
  C      -7.284305     -7.822938      8.977317
  C      -7.506019     -6.476670      9.303310
  S      -8.742702     -5.956480     10.450715
  C      -6.742070     -5.474863      8.688526
  H      -2.928434     -0.486607     -0.890367
  H      -3.036850     -0.068858      0.837045
  H      -4.490306     -0.569666     -0.046818
  H      -2.021914     -2.339437      0.476361
  H      -3.487477     -2.870878     -0.368155
  H      -3.573702     -1.772975      2.466823
  H      -5.566102     -3.412447      0.826656
  H      -5.146856     -3.958739      2.460227
  H      -5.879673     -1.865938      3.285570
  H      -7.074169     -1.918235     -0.175860
  H      -7.693895      0.199979     -1.325273
  H      -7.490578      2.380323     -0.153229
  H      -6.870412      3.823061      1.568495
  H      -6.042016      0.314941      3.359179
  H      -9.774295     -6.876630      6.368320
  H      -9.933095     -5.293295      5.574903
  H      -8.868027     -5.472112      6.981307
  H      -8.459266     -6.771829      4.214401
  H      -7.462388     -7.125370      5.631701
  H      -6.733128     -4.769540      5.766756
  H      -8.956356     -4.084525      3.929911
  H      -7.299889     -3.547896      3.469949
  H      -6.950732     -2.913502      5.748793
  H      -9.603154     -1.794694      3.467769
  H     -10.103485      0.628648      3.298767
  H      -8.957623      2.274386      4.763436
  H      -7.426480      2.974149      6.468068
  H      -6.863972     -0.976022      6.664410
  H      -0.994552     -6.703170      7.675091
  H      -1.295206     -5.622138      9.053195
  H       0.310443     -5.687810      8.310754
  H      -0.888271     -3.618462      7.655853
  H      -0.465466     -4.599804      6.257913
  H      -2.683006     -3.375138      6.353358
  H      -3.369462     -5.663169      8.264653
  H      -3.540560     -3.904482      8.536571
  H      -4.666438     -4.962809      6.225791
  H      -4.784365     -7.407525      6.688148
  H      -6.138480     -9.194936      7.778338
  H      -7.866308     -8.609958      9.458722
  H      -9.159954     -7.192818     10.805229
  H      -6.902298     -4.421746      8.927544
  N      -4.666655     -3.021606      4.898868
  N      -5.091295     -2.112766      5.608114
  H      -4.748633     -1.155664      5.403823
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.549644333866
  N      -2.964425     -3.760322      2.429519
  C      -2.648430     -4.824724      1.460772
  C      -2.433113     -6.144541      2.182112
  N      -3.577485     -6.439068      3.084861
  C      -4.784200     -6.923016      2.382988
  C      -6.035266     -6.684009      3.232218
  N      -5.950382     -5.443616      4.007282
  Mo     -4.130047     -4.522352      3.990071
  N      -2.906948     -5.194812      5.409657
  C      -2.379571     -6.555539      5.264967
  C      -3.170548     -7.329760      4.202557
  H      -2.459536     -7.119300      6.210816
  H      -1.304852     -6.528732      5.003098
  H      -4.096517     -7.717392      4.648582
  H      -2.584417     -8.186721      3.827609
  H      -6.900595     -6.672351      2.541132
  H      -6.196692     -7.553642      3.897909
  H      -4.855701     -6.360549      1.442517
  H      -4.703176     -7.996027      2.131317
  H      -1.726839     -4.598895      0.892518
  H      -3.452094     -4.942247      0.704868
  H      -1.546392     -6.041162      2.823550
  H      -2.261664     -6.969986      1.469408
  C      -3.396216     -0.734249      0.092575
  C      -3.102393     -2.191616      0.451594
  C      -3.685187     -2.630289      1.808564
  C      -5.195136     -3.036225      1.816336
  N      -6.164805     -2.100767      2.355907
  C      -6.486174     -0.916076      1.669685
  C      -6.977660     -0.950781      0.351989
  C      -7.326641      0.235288     -0.288770
  C      -7.210525      1.467402      0.358672
  C      -6.739164      1.502707      1.679556
  S      -6.571329      3.012529      2.587957
  C      -6.379113      0.315430      2.327806
  C      -9.217120     -5.959015      6.090076
  C      -8.054624     -6.329180      5.162636
  C      -7.163376     -5.130766      4.839717
  C      -7.938240     -3.905899      4.277631
  N      -7.905549     -2.862798      5.335497
  C      -8.217886     -1.538104      5.057208
  C      -9.144020     -1.095806      4.100130
  C      -9.430858      0.266370      3.997162
  C      -8.791738      1.210697      4.799119
  C      -7.836065      0.762600      5.726023
  S      -6.900401      1.844244      6.771985
  C      -7.548555     -0.589019      5.848408
  C      -0.731726     -5.739796      8.066832
  C      -1.101184     -4.583410      7.132375
  C      -2.562993     -4.453691      6.642489
  C      -3.585659     -4.743379      7.788597
  N      -4.951952     -4.770914      7.222096
  C      -5.752051     -5.819389      7.764590
  C      -5.555050     -7.170564      7.430729
  C      -6.319236     -8.162982      8.044794
  C      -7.288221     -7.833504      8.992716
  C      -7.495981     -6.486716      9.325391
  S      -8.724922     -5.959948     10.478298
  C      -6.723647     -5.489625      8.713572
  H      -2.907302     -0.465484     -0.854429
  H      -3.021030     -0.057826      0.874828
  H      -4.472515     -0.549299     -0.017538
  H      -2.011041     -2.329312      0.503391
  H      -3.475179     -2.851302     -0.348760
  H      -3.565148     -1.772014      2.493970
  H      -5.562297     -3.388452      0.837869
  H      -5.153749     -3.946131      2.470512
  H      -5.870699     -1.845641      3.301815
  H      -7.076406     -1.910449     -0.157141
  H      -7.699307      0.202134     -1.314014
  H      -7.490076      2.388157     -0.154139
  H      -6.867279      3.839034      1.559522
  H      -6.026106      0.339166      3.361531
  H      -9.765099     -6.861599      6.393198
  H      -9.926167     -5.280142      5.596666
  H      -8.855043     -5.456833      6.998848
  H      -8.458846     -6.764483      4.233950
  H      -7.455223     -7.112668      5.647799
  H      -6.733094     -4.749494      5.771041
  H      -8.961778     -4.099788      3.931148
  H      -7.313763     -3.557648      3.446672
  H      -6.955620     -2.887184      5.721424
  H      -9.638451     -1.816076      3.447627
  H     -10.163203      0.600586      3.260133
  H      -9.018925      2.271255      4.698445
  H      -7.465597      3.003032      6.364173
  H      -6.871185     -0.939734      6.602971
  H      -0.954001     -6.725552      7.637917
  H      -1.252646     -5.663041      9.030425
  H       0.347501     -5.706563      8.274671
  H      -0.871370     -3.640210      7.652058
  H      -0.456674     -4.602921      6.239048
  H      -2.682355     -3.396132      6.370377
  H      -3.342185     -5.713080      8.257272
  H      -3.504042     -3.958292      8.559772
  H      -4.658209     -4.984992      6.244707
  H      -4.788266     -7.432170      6.701091
  H      -6.158100     -9.211222      7.785535
  H      -7.877366     -8.616925      9.471229
  H      -9.155415     -7.193828     10.825350
  H      -6.872880     -4.436071      8.957630
  N      -4.661974     -3.028144      4.917867
  N      -5.090882     -2.129556      5.640495
  H      -4.773361     -1.166084      5.422817
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.559753196459
  N      -2.981226     -3.780178      2.440259
  C      -2.669479     -4.837196      1.463901
  C      -2.455630     -6.162178      2.177572
  N      -3.598726     -6.455856      3.080643
  C      -4.810127     -6.924734      2.379281
  C      -6.056107     -6.677229      3.233518
  N      -5.950763     -5.440824      4.011077
  Mo     -4.139748     -4.528498      3.994265
  N      -2.917270     -5.213101      5.405213
  C      -2.397257     -6.575944      5.258618
  C      -3.196946     -7.347326      4.198508
  H      -2.477991     -7.138419      6.205291
  H      -1.322748     -6.554764      4.996165
  H      -4.124436     -7.727266      4.647181
  H      -2.619617     -8.209689      3.822153
  H      -6.924759     -6.652448      2.546632
  H      -6.226008     -7.544813      3.899132
  H      -4.876340     -6.354849      1.442911
  H      -4.735895     -7.996255      2.119638
  H      -1.747877     -4.609048      0.897102
  H      -3.471759     -4.947752      0.705570
  H      -1.567514     -6.067384      2.817549
  H      -2.288650     -6.986524      1.462704
  C      -3.327631     -0.716818      0.139054
  C      -3.063750     -2.182390      0.485419
  C      -3.675025     -2.628888      1.826082
  C      -5.193526     -3.000788      1.802617
  N      -6.154098     -2.058606      2.340312
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  H      -2.818189     -0.444501     -0.795658
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  H      -3.432259     -2.826193     -0.329593
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  H      -7.002538     -1.888232     -0.199369
  H      -7.616929      0.210188     -1.379008
  H      -7.465780      2.402841     -0.227010
  H      -6.907700      3.869197      1.497712
  H      -6.077801      0.387352      3.337270
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  H      -9.921802     -5.247637      5.606988
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  H      -7.462471     -7.096400      5.644416
  H      -6.729308     -4.736919      5.775361
  H      -8.964571     -4.128610      3.931536
  H      -7.345441     -3.548100      3.401975
  H      -6.975966     -2.869379      5.701328
  H      -9.675836     -1.812518      3.430524
  H     -10.210864      0.604337      3.275128
  H      -9.069670      2.263615      4.733518
  H      -7.504481      2.972733      6.400311
  H      -6.899635     -0.961491      6.588591
  H      -0.900466     -6.711891      7.591482
  H      -1.190316     -5.657190      8.989627
  H       0.394826     -5.671951      8.203288
  H      -0.869514     -3.626259      7.606207
  H      -0.471588     -4.579282      6.183842
  H      -2.716667     -3.414150      6.361469
  H      -3.301393     -5.728041      8.271779
  H      -3.481309     -3.968899      8.556450
  H      -4.660087     -5.032170      6.277653
  H      -4.748809     -7.486392      6.782628
  H      -6.123830     -9.252019      7.881555
  H      -7.863208     -8.636303      9.537239
  H      -9.163735     -7.195664     10.849179
  H      -6.861957     -4.462241      8.972088
  N      -4.652887     -3.032494      4.908014
  N      -5.092024     -2.147175      5.665140
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.568379464871
  N      -3.004686     -3.798933      2.450021
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  C      -2.477247     -6.177397      2.171186
  N      -3.617295     -6.475393      3.075999
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  C      -6.069478     -6.684581      3.238517
  N      -5.947955     -5.448959      4.015941
  Mo     -4.150710     -4.537079      3.997291
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  C      -3.216157     -7.365380      4.194857
  H      -2.489634     -7.155507      6.199680
  H      -1.336720     -6.575186      4.987661
  H      -4.143406     -7.741720      4.646940
  H      -2.643599     -8.230807      3.817394
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  H      -4.759571     -8.005856      2.111214
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  H      -3.495585     -4.953117      0.704742
  H      -1.587147     -6.087806      2.809260
  H      -2.311654     -6.999980      1.453707
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  C      -5.198869     -2.963918      1.784523
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  H      -2.741849     -0.420388     -0.733112
  H      -2.899627     -0.054144      0.999908
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  H      -6.924127     -1.832819     -0.243486
  H      -7.520980      0.265988     -1.423090
  H      -7.426459      2.451838     -0.255066
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  H      -9.906987     -5.238998      5.650075
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  H      -8.463182     -6.739066      4.270950
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  H     -10.255017      0.572389      3.251523
  H      -9.110907      2.243477      4.694168
  H      -7.527677      2.962835      6.343983
  H      -6.925822     -0.966308      6.558805
  H      -0.865653     -6.697555      7.547086
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  H      -2.749066     -3.429243      6.347588
  H      -3.266646     -5.728574      8.291335
  H      -3.466705     -3.963569      8.545756
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  H      -6.133124     -9.283006      7.927623
  H      -7.870172     -8.650880      9.579307
  H      -9.164075     -7.197430     10.883791
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  N      -4.642090     -3.040280      4.888635
  N      -5.083123     -2.166371      5.673529
  H      -4.759394     -1.204654      5.447357
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.575351032015
  N      -3.030054     -3.817050      2.455611
  C      -2.719461     -4.859714      1.465265
  C      -2.497547     -6.191970      2.166462
  N      -3.635319     -6.494373      3.072746
  C      -4.851957     -6.947971      2.374084
  C      -6.084345     -6.694850      3.239731
  N      -5.950243     -5.460152      4.017567
  Mo     -4.163830     -4.545566      3.998418
  N      -2.941044     -5.246470      5.395146
  C      -2.426963     -6.609716      5.247677
  C      -3.235516     -7.381333      4.194182
  H      -2.503915     -7.169723      6.196949
  H      -1.352955     -6.593253      4.981945
  H      -4.163101     -7.754041      4.648589
  H      -2.666210     -8.249910      3.818060
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  H      -1.798472     -4.622979      0.900547
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  H      -1.605445     -6.105103      2.802543
  H      -2.332074     -7.013296      1.447089
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  C      -3.005600     -2.165232      0.546499
  C      -3.673199     -2.628371      1.851946
  C      -5.205516     -2.930411      1.759598
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  H      -2.671076     -0.397214     -0.674488
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  H      -6.847547     -1.767037     -0.292318
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  H      -7.386468      2.511591     -0.270095
  H      -6.955369      3.955622      1.507797
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  H      -9.725604     -6.826555      6.479932
  H      -9.897771     -5.244207      5.689828
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  H      -9.743573     -1.879657      3.416306
  H     -10.291653      0.532651      3.224468
  H      -9.143301      2.224797      4.634541
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  H      -6.947548     -0.955074      6.539299
  H      -0.833420     -6.682629      7.503727
  H      -1.094150     -5.637882      8.913130
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  H      -0.869708     -3.595347      7.518340
  H      -0.509802     -4.539102      6.082390
  H      -2.780101     -3.442462      6.338420
  H      -3.234438     -5.728675      8.312226
  H      -3.454623     -3.960328      8.538466
  H      -4.669973     -5.127539      6.331650
  H      -4.732445     -7.572254      6.877527
  H      -6.128140     -9.315737      7.988802
  H      -7.868432     -8.668499      9.630957
  H      -9.164322     -7.203791     10.920779
  H      -6.821911     -4.508875      9.036791
  N      -4.638452     -3.043465      4.868253
  N      -5.074637     -2.171926      5.665518
  H      -4.748770     -1.213618      5.425476
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.581326830621
  N      -3.055769     -3.832106      2.457187
  C      -2.742764     -4.871224      1.464463
  C      -2.515308     -6.203363      2.164992
  N      -3.651018     -6.509211      3.073124
  C      -4.869085     -6.958741      2.373699
  C      -6.098533     -6.705756      3.241229
  N      -5.956558     -5.471773      4.019550
  Mo     -4.177248     -4.551283      3.999765
  N      -2.955449     -5.256280      5.395164
  C      -2.443050     -6.619340      5.248520
  C      -3.253136     -7.391915      4.198320
  H      -2.518051     -7.177957      6.199051
  H      -1.369074     -6.604939      4.981176
  H      -4.181571     -7.760848      4.654522
  H      -2.685947     -8.263715      3.825546
  H      -6.977555     -6.664359      2.570126
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  H      -4.932233     -6.376081      1.444539
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  H      -1.822245     -4.630909      0.900239
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  H      -1.621206     -6.116665      2.798624
  H      -2.349384     -7.024362      1.444904
  C      -3.168388     -0.671530      0.272398
  C      -2.978234     -2.158810      0.569093
  C      -3.675094     -2.628401      1.856492
  C      -5.212237     -2.900025      1.729548
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  S      -6.777511      3.159292      2.561794
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  H      -2.602936     -0.378801     -0.624197
  H      -2.810243     -0.056415      1.111920
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  H      -5.951518     -1.738828      3.252722
  H      -6.775637     -1.700383     -0.343173
  H      -7.341732      0.410730     -1.500832
  H      -7.352808      2.571926     -0.283161
  H      -6.978739      3.997633      1.518983
  H      -6.231851      0.484156      3.337236
  H      -9.703737     -6.834527      6.520780
  H      -9.886233     -5.248580      5.740023
  H      -8.761371     -5.447559      7.098203
  H      -8.476434     -6.748743      4.315380
  H      -7.421316     -7.095493      5.696939
  H      -6.715589     -4.747462      5.799275
  H      -8.981713     -4.232502      4.001944
  H      -7.456732     -3.584026      3.349518
  H      -7.032198     -2.858364      5.730166
  H      -9.766186     -1.923228      3.433352
  H     -10.321074      0.484378      3.196966
  H      -9.169648      2.204550      4.564640
  H      -7.554251      2.995105      6.144604
  H      -6.960775     -0.931788      6.528059
  H      -0.805919     -6.670691      7.461080
  H      -1.054780     -5.637646      8.880569
  H       0.487044     -5.594792      8.013454
  H      -0.873726     -3.583423      7.491640
  H      -0.528867     -4.516934      6.046072
  H      -2.808450     -3.452365      6.339919
  H      -3.205929     -5.734614      8.331269
  H      -3.446232     -3.965954      8.539189
  H      -4.677317     -5.173360      6.356864
  H      -4.726663     -7.612207      6.914505
  H      -6.131394     -9.349661      8.024198
  H      -7.869814     -8.695814      9.665308
  H      -9.161630     -7.227899     10.954128
  H      -6.802436     -4.540134      9.077796
  N      -4.639602     -3.038581      4.848675
  N      -5.063745     -2.156031      5.639896
  H      -4.736163     -1.203059      5.381497
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.586498504459
  N      -3.082939     -3.843055      2.455265
  C      -2.765881     -4.880278      1.462863
  C      -2.531276     -6.210154      2.165555
  N      -3.664545     -6.518619      3.075973
  C      -4.883428     -6.965965      2.375359
  C      -6.111971     -6.716084      3.244010
  N      -5.966414     -5.483260      4.023008
  Mo     -4.190987     -4.554631      4.002410
  N      -2.970877     -5.261272      5.399697
  C      -2.458390     -6.623804      5.252560
  C      -3.268509     -7.397287      4.204507
  H      -2.531151     -7.182286      6.203552
  H      -1.384486     -6.610178      4.983652
  H      -4.197868     -7.763254      4.661691
  H      -2.702420     -8.271705      3.835521
  H      -6.993005     -6.673721      2.576149
  H      -6.280099     -7.582638      3.909713
  H      -4.946125     -6.379965      1.448232
  H      -4.812743     -8.033673      2.096002
  H      -1.846583     -4.636012      0.898297
  H      -3.563858     -4.987802      0.699514
  H      -1.635120     -6.121566      2.796176
  H      -2.364728     -7.031326      1.445433
  C      -3.128570     -0.660404      0.301571
  C      -2.955936     -2.152124      0.586838
  C      -3.680619     -2.627296      1.856560
  C      -5.220439     -2.872531      1.696644
  N      -6.135115     -1.885339      2.232290
  C      -6.420351     -0.701990      1.546618
  C      -6.722190     -0.705254      0.170585
  C      -7.036213      0.489727     -0.472710
  C      -7.071619      1.702259      0.217451
  C      -6.790258      1.704977      1.592107
  S      -6.817705      3.191121      2.560441
  C      -6.469076      0.513412      2.249384
  C      -9.143204     -5.946792      6.233689
  C      -8.038734     -6.322267      5.244912
  C      -7.141100     -5.130296      4.868136
  C      -7.960247     -3.940695      4.295271
  N      -7.963745     -2.896529      5.315979
  C      -8.330612     -1.584052      5.035862
  C      -9.285557     -1.211745      4.074208
  C      -9.593681      0.139872      3.913469
  C      -8.952439      1.132934      4.655558
  C      -7.974418      0.744721      5.584333
  S      -7.009140      1.894759      6.529723
  C      -7.669090     -0.593616      5.775497
  C      -0.581034     -5.665892      7.847537
  C      -1.106406     -4.525973      6.971138
  C      -2.610780     -4.498772      6.620650
  C      -3.516676     -4.824857      7.841262
  N      -4.906210     -4.971836      7.358925
  C      -5.667983     -6.001453      7.974687
  C      -5.487000     -7.361002      7.667448
  C      -6.277205     -8.329691      8.287228
  C      -7.253497     -7.966894      9.216106
  C      -7.436534     -6.612377      9.529067
  S      -8.689776     -6.042582     10.641918
  C      -6.638001     -5.639223      8.913889
  H      -2.544866     -0.362831     -0.581847
  H      -2.779984     -0.056874      1.153609
  H      -4.177446     -0.393596      0.113795
  H      -1.882276     -2.366692      0.712004
  H      -3.294316     -2.739273     -0.283240
  H      -3.571555     -1.834803      2.616527
  H      -5.540679     -3.103787      0.668598
  H      -5.391035     -3.839016      2.236113
  H      -5.968105     -1.713389      3.224478
  H      -6.710681     -1.638183     -0.393178
  H      -7.264714      0.478620     -1.540587
  H      -7.321903      2.628254     -0.301458
  H      -6.997485      4.036914      1.519314
  H      -6.272837      0.512435      3.324098
  H      -9.685365     -6.846931      6.557934
  H      -9.874026     -5.253372      5.794419
  H      -8.728443     -5.469075      7.132836
  H      -8.491578     -6.751597      4.335802
  H      -7.414951     -7.107328      5.698734
  H      -6.715989     -4.763046      5.812886
  H      -8.989305     -4.239753      4.039819
  H      -7.480993     -3.586165      3.365032
  H      -7.046710     -2.864889      5.773813
  H      -9.777054     -1.966966      3.460594
  H     -10.338339      0.434033      3.170572
  H      -9.185383      2.184701      4.493883
  H      -7.566978      3.021442      6.028681
  H      -6.966327     -0.901320      6.525838
  H      -0.779634     -6.659581      7.422837
  H      -1.021012     -5.642310      8.854360
  H       0.508678     -5.573916      7.967483
  H      -0.882293     -3.573402      7.478758
  H      -0.547510     -4.492174      6.021839
  H      -2.835787     -3.460025      6.351066
  H      -3.181069     -5.747264      8.348099
  H      -3.442060     -3.981152      8.548404
  H      -4.686438     -5.217649      6.382338
  H      -4.726364     -7.650241      6.940469
  H      -6.139599     -9.385201      8.042831
  H      -7.872693     -8.730938      9.688887
  H      -9.156910     -7.265298     10.984848
  H      -6.781737     -4.577944      9.125740
  N      -4.644905     -3.029133      4.831969
  N      -5.051218     -2.124565      5.601040
  H      -4.722203     -1.179466      5.320597
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.590760913872
  N      -3.110045     -3.849909      2.451768
  C      -2.786845     -4.885726      1.461381
  C      -2.543758     -6.212057      2.167706
  N      -3.674415     -6.522320      3.080271
  C      -4.893585     -6.968524      2.378394
  C      -6.122438     -6.724154      3.248189
  N      -5.976809     -5.492653      4.027786
  Mo     -4.203405     -4.556143      4.006924
  N      -2.986166     -5.262684      5.408384
  C      -2.471405     -6.624207      5.258473
  C      -3.280308     -7.398206      4.210884
  H      -2.541740     -7.184328      6.208850
  H      -1.397662     -6.609331      4.988318
  H      -4.210623     -7.762242      4.667902
  H      -2.714604     -8.274437      3.845230
  H      -7.004874     -6.682747      2.582445
  H      -6.285838     -7.593379      3.911983
  H      -4.957092     -6.378696      1.453802
  H      -4.821319     -8.035030      2.094571
  H      -1.869357     -4.636389      0.896190
  H      -3.584603     -4.999455      0.698643
  H      -1.645822     -6.120077      2.795293
  H      -2.376312     -7.033658      1.447998
  C      -3.095158     -0.649822      0.325006
  C      -2.936432     -2.144558      0.602235
  C      -3.688089     -2.624698      1.854303
  C      -5.228502     -2.847675      1.662862
  N      -6.131591     -1.847810      2.196217
  C      -6.412685     -0.664775      1.512455
  C      -6.683689     -0.659669      0.129522
  C      -6.993294      0.536941     -0.512705
  C      -7.053057      1.744773      0.184165
  C      -6.800556      1.739604      1.564447
  S      -6.856660      3.221173      2.539514
  C      -6.485145      0.546421      2.221476
  C      -9.127071     -5.954784      6.270646
  C      -8.041477     -6.327643      5.259994
  C      -7.143970     -5.136745      4.881293
  C      -7.961814     -3.939818      4.323696
  N      -7.963828     -2.894692      5.347125
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  C      -9.290039     -1.233697      4.089319
  C      -9.603475      0.113176      3.901978
  C      -8.963035      1.120517      4.623535
  C      -7.982021      0.753915      5.558086
  S      -7.019439      1.936818      6.466872
  C      -7.671432     -0.580031      5.776592
  C      -0.562557     -5.659620      7.819954
  C      -1.113296     -4.516354      6.963428
  C      -2.621636     -4.505323      6.629863
  C      -3.510340     -4.851622      7.857998
  N      -4.902009     -5.012574      7.387208
  C      -5.658050     -6.042294      8.010850
  C      -5.488697     -7.400000      7.689880
  C      -6.285384     -8.368112      8.302428
  C      -7.255497     -8.006880      9.238057
  C      -7.425491     -6.654108      9.566217
  S      -8.673643     -6.086423     10.686529
  C      -6.620926     -5.681333      8.958434
  H      -2.493187     -0.348772     -0.544912
  H      -2.758934     -0.055149      1.188212
  H      -4.138635     -0.374881      0.119418
  H      -1.866467     -2.366359      0.745645
  H      -3.261708     -2.723834     -0.278092
  H      -3.585183     -1.840668      2.623376
  H      -5.532255     -3.054489      0.624838
  H      -5.435926     -3.816562      2.182221
  H      -5.982915     -1.688225      3.193169
  H      -6.652717     -1.587926     -0.441120
  H      -7.198478      0.530558     -1.585371
  H      -7.298720      2.672637     -0.333599
  H      -7.019748      4.070672      1.498566
  H      -6.309210      0.542193      3.299573
  H      -9.671539     -6.854295      6.593111
  H      -9.859513     -5.250582      5.851521
  H      -8.694076     -5.491199      7.168789
  H      -8.511155     -6.748061      4.355201
  H      -7.414272     -7.119130      5.697737
  H      -6.713979     -4.778899      5.828026
  H      -8.994010     -4.237854      4.079521
  H      -7.496009     -3.584212      3.387043
  H      -7.053851     -2.869451      5.817208
  H      -9.780675     -2.002599      3.492469
  H     -10.350503      0.390641      3.155082
  H      -9.196992      2.168750      4.440725
  H      -7.582408      3.044753      5.931052
  H      -6.962870     -0.869823      6.526798
  H      -0.753413     -6.650527      7.385396
  H      -0.991319     -5.654521      8.831970
  H       0.527167     -5.554867      7.928765
  H      -0.895098     -3.566786      7.479244
  H      -0.566057     -4.464608      6.008103
  H      -2.862894     -3.467063      6.371949
  H      -3.158306     -5.769790      8.360981
  H      -3.440282     -4.008868      8.566636
  H      -4.696798     -5.261858      6.408170
  H      -4.734653     -7.688385      6.955672
  H      -6.158130     -9.422127      8.046066
  H      -7.881135     -8.770317      9.703311
  H      -9.151657     -7.309203     11.014066
  H      -6.757840     -4.621079      9.179534
  N      -4.651924     -3.018917      4.818781
  N      -5.038873     -2.086985      5.556829
  H      -4.708598     -1.151562      5.251826
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.594223488712
  N      -3.135834     -3.855283      2.448089
  C      -2.804735     -4.889087      1.459797
  C      -2.552830     -6.211864      2.169539
  N      -3.680953     -6.523074      3.083975
  C      -4.900742     -6.967903      2.381390
  C      -6.129762     -6.729710      3.253275
  N      -5.985191     -5.499227      4.032896
  Mo     -4.213236     -4.558012      4.012781
  N      -2.999928     -5.264443      5.418584
  C      -2.481327     -6.624489      5.263463
  C      -3.288870     -7.398126      4.215157
  H      -2.548947     -7.187785      6.212261
  H      -1.407958     -6.606579      4.991967
  H      -4.220150     -7.760813      4.671326
  H      -2.723623     -8.275645      3.851691
  H      -7.013326     -6.690072      2.589025
  H      -6.288416     -7.601673      3.915085
  H      -4.966515     -6.373591      1.459932
  H      -4.827015     -8.032960      2.092384
  H      -1.889231     -4.633457      0.894400
  H      -3.601878     -5.009885      0.697330
  H      -1.653463     -6.115996      2.794409
  H      -2.384495     -7.033957      1.450396
  C      -3.066681     -0.639887      0.346655
  C      -2.917966     -2.136627      0.617777
  C      -3.695375     -2.621879      1.852032
  C      -5.234816     -2.825218      1.630362
  N      -6.126831     -1.813664      2.161194
  C      -6.405636     -0.632100      1.477089
  C      -6.648522     -0.621605      0.088590
  C      -6.956459      0.575037     -0.554189
  C      -7.040801      1.779108      0.146570
  C      -6.814158      1.769140      1.531324
  S      -6.899268      3.247140      2.510294
  C      -6.501349      0.576076      2.189390
  C      -9.112797     -5.959630      6.303164
  C      -8.045264     -6.329385      5.272012
  C      -7.144886     -5.141243      4.893929
  C      -7.959799     -3.937322      4.348268
  N      -7.958373     -2.889183      5.370389
  C      -8.328881     -1.581883      5.071013
  C      -9.293201     -1.248533      4.104282
  C      -9.613380      0.093641      3.897008
  C      -8.973431      1.112857      4.601472
  C      -7.987457      0.764284      5.537829
  S      -7.030122      1.974418      6.417181
  C      -7.669166     -0.565219      5.775096
  C      -0.543873     -5.655021      7.794635
  C      -1.120635     -4.508165      6.960025
  C      -2.632277     -4.514258      6.641069
  C      -3.504440     -4.884369      7.874047
  N      -4.897562     -5.055690      7.413614
  C      -5.649900     -6.083877      8.044915
  C      -5.496293     -7.439714      7.709476
  C      -6.300521     -8.405444      8.316092
  C      -7.261728     -8.043627      9.260323
  C      -7.414618     -6.692521      9.604069
  S      -8.653871     -6.123711     10.733627
  C      -6.602603     -5.722271      9.002561
  H      -2.446935     -0.335494     -0.509467
  H      -2.745387     -0.051848      1.220024
  H      -4.105088     -0.360314      0.122512
  H      -1.851724     -2.363025      0.780636
  H      -3.228265     -2.709762     -0.271968
  H      -3.599563     -1.845163      2.629101
  H      -5.519953     -3.008745      0.582966
  H      -5.473580     -3.794713      2.132871
  H      -5.994568     -1.663836      3.161711
  H      -6.598162     -1.546511     -0.485959
  H      -7.140507      0.571205     -1.630679
  H      -7.284374      2.707355     -0.371426
  H      -7.050981      4.098676      1.469413
  H      -6.342405      0.570465      3.270078
  H      -9.662801     -6.857632      6.620328
  H      -9.843389     -5.241600      5.904693
  H      -8.661890     -5.514206      7.201888
  H      -8.531015     -6.738140      4.370239
  H      -7.417620     -7.129431      5.693212
  H      -6.709652     -4.792211      5.842261
  H      -8.995286     -4.233344      4.114706
  H      -7.504554     -3.581689      3.406401
  H      -7.054007     -2.868851      5.849992
  H      -9.784154     -2.028751      3.522744
  H     -10.364983      0.356438      3.149529
  H      -9.210715      2.157819      4.404153
  H      -7.600794      3.064188      5.853593
  H      -6.952999     -0.839992      6.522542
  H      -0.724272     -6.642363      7.347949
  H      -0.962399     -5.670845      8.810870
  H       0.545125     -5.534898      7.893949
  H      -0.910857     -3.562748      7.486812
  H      -0.584110     -4.435459      5.999974
  H      -2.889953     -3.476187      6.397290
  H      -3.136096     -5.800902      8.368333
  H      -3.438381     -4.046762      8.588989
  H      -4.707412     -5.308025      6.432522
  H      -4.750384     -7.728473      6.967035
  H      -6.186398     -9.457879      8.047424
  H      -7.894803     -8.804740      9.719219
  H      -9.146020     -7.344634     11.046483
  H      -6.729404     -4.662898      9.233617
  N      -4.658120     -3.012516      4.810299
  N      -5.028730     -2.056013      5.519972
  H      -4.697707     -1.130551      5.190877
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7045.874147667454
  N      -3.159943     -3.860099      2.442925
  C      -2.818815     -4.891378      1.456046
  C      -2.557803     -6.211262      2.168759
  N      -3.683424     -6.523263      3.085557
  C      -4.904432     -6.967518      2.383093
  C      -6.133087     -6.735258      3.258073
  N      -5.990448     -5.504270      4.036835
  Mo     -4.220091     -4.560292      4.018568
  N      -3.010976     -5.267504      5.428197
  C      -2.486846     -6.625807      5.266455
  C      -3.292507     -7.399000      4.216609
  H      -2.551297     -7.192966      6.213218
  H      -1.414002     -6.603090      4.993606
  H      -4.224495     -7.761276      4.671602
  H      -2.727307     -8.277081      3.854359
  H      -7.017764     -6.698572      2.595163
  H      -6.286848     -7.609245      3.918651
  H      -4.974064     -6.368881      1.464830
  H      -4.829036     -8.031061      2.089001
  H      -1.905166     -4.628263      0.891387
  H      -3.614402     -5.019523      0.692965
  H      -1.657327     -6.110902      2.791227
  H      -2.388324     -7.033967      1.450487
  C      -3.039230     -0.630789      0.365640
  C      -2.898762     -2.129043      0.631790
  C      -3.701378     -2.618891      1.847942
  C      -5.239074     -2.803705      1.597011
  N      -6.120795     -1.781560      2.125338
  C      -6.399378     -0.601722      1.440881
  C      -6.616989     -0.585518      0.047902
  C      -6.925800      0.611272     -0.594107
  C      -7.034648      1.810887      0.110662
  C      -6.831167      1.795768      1.499009
  S      -6.945428      3.268783      2.482801
  C      -6.518185      0.602894      2.156717
  C      -9.100323     -5.965739      6.328954
  C      -8.048633     -6.331225      5.279964
  C      -7.144367     -5.145882      4.904265
  C      -7.956648     -3.936661      4.367083
  N      -7.950680     -2.885214      5.385695
  C      -8.324938     -1.580604      5.082060
  C      -9.297185     -1.260779      4.118151
  C      -9.624811      0.077243      3.897831
  C      -8.985706      1.105862      4.589147
  C      -7.993335      0.771491      5.524115
  S      -7.042657      2.002425      6.382718
  C      -7.665668     -0.554191      5.772044
  C      -0.525811     -5.653547      7.770770
  C      -1.127123     -4.502719      6.959018
  C      -2.641376     -4.525277      6.652581
  C      -3.498052     -4.919784      7.888201
  N      -4.892181     -5.098044      7.437162
  C      -5.643914     -6.121199      8.077491
  C      -5.510625     -7.476114      7.730532
  C      -6.324239     -8.435672      8.334635
  C      -7.274163     -8.068404      9.287887
  C      -7.405559     -6.718110      9.644065
  S      -8.632324     -6.141567     10.782926
  C      -6.583982     -5.754299      9.045540
  H      -2.401875     -0.323226     -0.476218
  H      -2.734543     -0.048089      1.248455
  H      -4.072486     -0.348310      0.122371
  H      -1.836554     -2.358932      0.814975
  H      -3.192888     -2.696964     -0.266803
  H      -3.613095     -1.848826      2.632290
  H      -5.504384     -2.965462      0.541190
  H      -5.504495     -3.772518      2.085151
  H      -6.003575     -1.639972      3.128653
  H      -6.547578     -1.506675     -0.530475
  H      -7.090809      0.610610     -1.673660
  H      -7.278333      2.739324     -0.406838
  H      -7.089777      4.123273      1.443453
  H      -6.373874      0.594842      3.239503
  H      -9.657378     -6.862080      6.638142
  H      -9.826886     -5.233021      5.950321
  H      -8.633765     -5.540449      7.229623
  H      -8.548119     -6.727373      4.379960
  H      -7.422046     -7.140156      5.685535
  H      -6.705269     -4.804406      5.854122
  H      -8.994861     -4.231539      4.143016
  H      -7.510364     -3.581905      3.420396
  H      -7.050596     -2.867934      5.872625
  H      -9.789145     -2.049617      3.549320
  H     -10.382230      0.328195      3.152306
  H      -9.228461      2.147959      4.383331
  H      -7.621750      3.077006      5.799492
  H      -6.940917     -0.817292      6.514734
  H      -0.694986     -6.636452      7.310399
  H      -0.935150     -5.691293      8.790181
  H       0.561958     -5.517770      7.862491
  H      -0.926459     -3.562503      7.498476
  H      -0.600375     -4.407880      5.995501
  H      -2.914519     -3.487381      6.423896
  H      -3.115061     -5.836759      8.370900
  H      -3.434364     -4.089989      8.612202
  H      -4.717857     -5.354542      6.454685
  H      -4.774130     -7.768828      6.980153
  H      -6.226439     -9.487172      8.056244
  H      -7.916113     -8.824077      9.743327
  H      -9.142229     -7.357722     11.085304
  H      -6.697001     -4.695108      9.284435
  N      -4.662986     -3.008937      4.804560
  N      -5.021647     -2.032126      5.491378
  H      -4.689694     -1.116794      5.138906
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.597981204712
  N      -3.159915     -3.860424      2.442101
  C      -2.818850     -4.891927      1.455569
  C      -2.557966     -6.211633      2.168727
  N      -3.683687     -6.523343      3.085637
  C      -4.904629     -6.967592      2.383184
  C      -6.133210     -6.735148      3.258139
  N      -5.990473     -5.503916      4.036660
  Mo     -4.220266     -4.560290      4.018347
  N      -3.011398     -5.267470      5.428244
  C      -2.487392     -6.625845      5.266673
  C      -3.292979     -7.399036      4.216852
  H      -2.551970     -7.192897      6.213486
  H      -1.414543     -6.603253      4.993899
  H      -4.225058     -7.761111      4.671779
  H      -2.727870     -8.277239      3.854779
  H      -7.017823     -6.698444      2.595195
  H      -6.287100     -7.609088      3.918840
  H      -4.974233     -6.369021      1.464880
  H      -4.829314     -8.031158      2.089192
  H      -1.905192     -4.629000      0.890865
  H      -3.614438     -5.020252      0.692501
  H      -1.657501     -6.111226      2.791184
  H      -2.388586     -7.034506      1.450641
  C      -3.038541     -0.631059      0.364934
  C      -2.898249     -2.129339      0.631020
  C      -3.701067     -2.619128      1.847050
  C      -5.238868     -2.803660      1.595948
  N      -6.120274     -1.781296      2.124425
  C      -6.399023     -0.601147      1.440518
  C      -6.616849     -0.583870      0.047597
  C      -6.925794      0.613447     -0.593410
  C      -7.034552      1.812512      0.112281
  C      -6.830834      1.796345      1.500559
  S      -6.944895      3.268541      2.485572
  C      -6.517733      0.602995      2.157251
  C      -9.099947     -5.968780      6.329373
  C      -8.047685     -6.332375      5.280245
  C      -7.144701     -5.145677      4.903922
  C      -7.956949     -3.936711      4.366179
  N      -7.951254     -2.885090      5.384482
  C      -8.325493     -1.580546      5.080988
  C      -9.297674     -1.260471      4.117074
  C      -9.625223      0.077590      3.897019
  C      -8.986144      1.106091      4.588632
  C      -7.993861      0.771478      5.523595
  S      -7.043210      2.002145      6.382571
  C      -7.666297     -0.554259      5.771177
  C      -0.526147     -5.653722      7.770725
  C      -1.127414     -4.502839      6.959016
  C      -2.641689     -4.525294      6.652545
  C      -3.498370     -4.919692      7.888129
  N      -4.892446     -5.097874      7.437124
  C      -5.644001     -6.120906      8.078075
  C      -5.510705     -7.476037      7.731761
  C      -6.324213     -8.435443      8.336394
  C      -7.274033     -8.067785      9.289532
  C      -7.405432     -6.717316      9.645075
  S      -8.632137     -6.140383     10.783724
  C      -6.583950     -5.753680      9.046035
  H      -2.401048     -0.323522     -0.476805
  H      -2.733932     -0.048441      1.247820
  H      -4.071733     -0.348504      0.121554
  H      -1.836103     -2.359335      0.814353
  H      -3.192305     -2.697180     -0.267632
  H      -3.612691     -1.849063      2.631387
  H      -5.503965     -2.965180      0.540037
  H      -5.504754     -3.772317      2.084032
  H      -6.002918     -1.640047      3.127760
  H      -6.547512     -1.504580     -0.531470
  H      -7.090979      0.613625     -1.672917
  H      -7.278335      2.741329     -0.404461
  H      -7.089457      4.123928      1.447024
  H      -6.373179      0.594140      3.240017
  H      -9.655013     -6.866173      6.638955
  H      -9.828164     -5.237738      5.950675
  H      -8.634021     -5.542230      7.229753
  H      -8.546849     -6.729886      4.380587
  H      -7.417123     -7.140938      5.686467
  H      -6.705939     -4.803731      5.853740
  H      -8.995087     -4.231760      4.141963
  H      -7.510480     -3.582115      3.419510
  H      -7.051291     -2.867842      5.871631
  H      -9.789635     -2.049184      3.548072
  H     -10.382580      0.328684      3.151506
  H      -9.228846      2.148228      4.383051
  H      -7.622211      3.076811      5.799478
  H      -6.941544     -0.817545      6.513859
  H      -0.695343     -6.636593      7.310324
  H      -0.935491     -5.691477      8.790119
  H       0.561606     -5.517947      7.862432
  H      -0.926725     -3.562661      7.498505
  H      -0.600667     -4.408002      5.995513
  H      -2.914770     -3.487348      6.423870
  H      -3.115430     -5.836671      8.370881
  H      -3.434567     -4.089913      8.612104
  H      -4.718271     -5.354574      6.454723
  H      -4.774274     -7.769066      6.981448
  H      -6.226353     -9.487044      8.058453
  H      -7.915911     -8.823265      9.745369
  H      -9.141955     -7.356425     11.086641
  H      -6.697047     -4.694399      9.284469
  N      -4.662873     -3.008738      4.803500
  N      -5.021494     -2.031129      5.490108
  H      -4.689339     -1.116111      5.137126
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.600184115558
  N      -3.171087     -3.852358      2.415426
  C      -2.814141     -4.896540      1.421202
  C      -2.539634     -6.223158      2.142135
  N      -3.666101     -6.540398      3.078064
  C      -4.894681     -7.004161      2.375390
  C      -6.130395     -6.770189      3.255804
  N      -5.994551     -5.520737      4.036630
  Mo     -4.222102     -4.547941      4.027817
  N      -3.008878     -5.264509      5.450335
  C      -2.471156     -6.636722      5.283385
  C      -3.264816     -7.420925      4.219401
  H      -2.535492     -7.207164      6.228117
  H      -1.397396     -6.604592      5.015899
  H      -4.195972     -7.790068      4.670545
  H      -2.691982     -8.295204      3.860239
  H      -7.015533     -6.743710      2.593082
  H      -6.277640     -7.641967      3.920984
  H      -4.972408     -6.410004      1.454833
  H      -4.811507     -8.068221      2.085692
  H      -1.903596     -4.627118      0.855046
  H      -3.609335     -5.033256      0.658978
  H      -1.636388     -6.114676      2.759205
  H      -2.368679     -7.047256      1.425938
  C      -3.014611     -0.619108      0.324045
  C      -2.885525     -2.117230      0.595106
  C      -3.701122     -2.598710      1.806070
  C      -5.243050     -2.768153      1.548023
  N      -6.117610     -1.737898      2.074422
  C      -6.401212     -0.557198      1.396280
  C      -6.605622     -0.526666      0.001284
  C      -6.921259      0.674324     -0.629466
  C      -7.050005      1.864346      0.087734
  C      -6.859480      1.834963      1.477729
  S      -6.999274      3.295236      2.477167
  C      -6.539653      0.638407      2.124550
  C      -9.107897     -6.003639      6.335889
  C      -8.061046     -6.359084      5.278422
  C      -7.158067     -5.170939      4.907846
  C      -7.963051     -3.953540      4.377967
  N      -7.951012     -2.903922      5.399243
  C      -8.320763     -1.597136      5.100730
  C      -9.293978     -1.275258      4.138233
  C      -9.623572      0.062204      3.919588
  C      -8.987141      1.089941      4.614102
  C      -7.993947      0.755985      5.548711
  S      -7.054880      1.995438      6.409539
  C      -7.661273     -0.570456      5.791727
  C      -0.510893     -5.682777      7.785376
  C      -1.114520     -4.520179      6.992169
  C      -2.630299     -4.535495      6.690009
  C      -3.486346     -4.937891      7.924010
  N      -4.882296     -5.105796      7.477036
  C      -5.644058     -6.120474      8.119818
  C      -5.532813     -7.475446      7.765898
  C      -6.363051     -8.424605      8.364027
  C      -7.308203     -8.046570      9.317441
  C      -7.417272     -6.696071      9.680551
  S      -8.639277     -6.104201     10.815859
  C      -6.578213     -5.743122      9.089414
  H      -2.368412     -0.317691     -0.512975
  H      -2.714111     -0.036140      1.207931
  H      -4.044039     -0.331413      0.071619
  H      -1.826573     -2.353417      0.788188
  H      -3.175784     -2.685623     -0.304349
  H      -3.611419     -1.827435      2.589168
  H      -5.498013     -2.917231      0.487748
  H      -5.528952     -3.734302      2.029398
  H      -6.009827     -1.602998      3.079415
  H      -6.521205     -1.440059     -0.586932
  H      -7.075998      0.684192     -1.710308
  H      -7.299000      2.795875     -0.421202
  H      -7.144010      4.159989      1.446693
  H      -6.404832      0.618925      3.208992
  H      -9.663899     -6.902596      6.638353
  H      -9.835807     -5.267107      5.967753
  H      -8.637202     -5.588125      7.239177
  H      -8.563935     -6.750317      4.378161
  H      -7.429014     -7.170354      5.676858
  H      -6.721704     -4.835738      5.861321
  H      -9.003666     -4.241941      4.154524
  H      -7.517673     -3.596325      3.431495
  H      -7.053929     -2.894478      5.891369
  H      -9.786514     -2.063752      3.569569
  H     -10.381953      0.312596      3.175248
  H      -9.232805      2.131967      4.412083
  H      -7.641676      3.063636      5.822979
  H      -6.931428     -0.834309      6.530502
  H      -0.682117     -6.658831      7.311978
  H      -0.916205     -5.734502      8.805611
  H       0.577023     -5.548179      7.874532
  H      -0.910950     -3.588009      7.544103
  H      -0.591045     -4.412711      6.028366
  H      -2.901276     -3.492988      6.477171
  H      -3.105434     -5.859423      8.399886
  H      -3.417253     -4.114595      8.654591
  H      -4.720869     -5.365508      6.493788
  H      -4.801051     -7.776144      7.014044
  H      -6.282441     -9.475733      8.079665
  H      -7.964549     -8.793271      9.766635
  H      -9.172119     -7.312510     11.109226
  H      -6.676101     -4.683486      9.332552
  N      -4.670082     -2.982652      4.802932
  N      -5.021417     -1.976953      5.460400
  H      -4.681610     -1.077721      5.081089
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.605018182103
  N      -3.232847     -3.855032      2.403852
  C      -2.850734     -4.888751      1.426334
  C      -2.551382     -6.195102      2.154280
  N      -3.666611     -6.521446      3.083665
  C      -4.883066     -6.999101      2.386848
  C      -6.117353     -6.785969      3.265041
  N      -6.000688     -5.539662      4.031335
  Mo     -4.250641     -4.547589      4.024483
  N      -3.041746     -5.247052      5.451356
  C      -2.485102     -6.598882      5.278848
  C      -3.261175     -7.388127      4.220715
  H      -2.542500     -7.171900      6.221785
  H      -1.413592     -6.546340      5.011862
  H      -4.188206     -7.766964      4.669471
  H      -2.677224     -8.253626      3.864846
  H      -7.002103     -6.775861      2.604920
  H      -6.249053     -7.656324      3.934652
  H      -4.969542     -6.406704      1.467645
  H      -4.784212     -8.060123      2.099534
  H      -1.943498     -4.601312      0.864837
  H      -3.638987     -5.048086      0.662894
  H      -1.652459     -6.066840      2.771602
  H      -2.367074     -7.019859      1.443978
  C      -2.985671     -0.631333      0.335162
  C      -2.874201     -2.129738      0.608306
  C      -3.737187     -2.607444      1.786857
  C      -5.269466     -2.745778      1.466293
  N      -6.123421     -1.695676      1.987604
  C      -6.368504     -0.499805      1.329485
  C      -6.526270     -0.418911     -0.071877
  C      -6.808857      0.803292     -0.674600
  C      -6.948075      1.965702      0.075005
  C      -6.799832      1.886782      1.470619
  S      -6.951685      3.308765      2.513601
  C      -6.513809      0.670006      2.089756
  C      -9.064225     -6.026182      6.378796
  C      -8.047716     -6.382040      5.293827
  C      -7.146541     -5.195235      4.914584
  C      -7.963112     -3.976560      4.407047
  N      -7.939710     -2.930908      5.427208
  C      -8.335122     -1.635514      5.119954
  C      -9.338105     -1.350159      4.168063
  C      -9.691924     -0.020950      3.921430
  C      -9.052089      1.035580      4.578476
  C      -8.032355      0.738200      5.501073
  S      -7.095503      2.020745      6.307773
  C      -7.675230     -0.581947      5.772656
  C      -0.508844     -5.679824      7.718823
  C      -1.145799     -4.506037      6.971050
  C      -2.664371     -4.539493      6.692194
  C      -3.489114     -4.991631      7.931363
  N      -4.894518     -5.157759      7.512767
  C      -5.659152     -6.159405      8.174816
  C      -5.593506     -7.511023      7.792806
  C      -6.428642     -8.447749      8.400043
  C      -7.329162     -8.060683      9.395128
  C      -7.390257     -6.713555      9.790589
  S      -8.549445     -6.111290     10.988381
  C      -6.551056     -5.772752      9.185098
  H      -2.306371     -0.332532     -0.477393
  H      -2.714934     -0.051765      1.230706
  H      -4.005220     -0.337303      0.045227
  H      -1.822967     -2.372963      0.840876
  H      -3.134495     -2.695059     -0.302173
  H      -3.667583     -1.843694      2.576860
  H      -5.472093     -2.860759      0.389509
  H      -5.599726     -3.703466      1.924901
  H      -6.045672     -1.592425      3.004086
  H      -6.434309     -1.309952     -0.687383
  H      -6.929235      0.851342     -1.760646
  H      -7.171110      2.913747     -0.412738
  H      -7.060026      4.210710      1.507699
  H      -6.406173      0.614103      3.178974
  H      -9.626672     -6.920808      6.688238
  H      -9.792916     -5.278679      6.035454
  H      -8.561247     -5.624789      7.270819
  H      -8.575681     -6.765174      4.402879
  H      -7.406316     -7.198923      5.673440
  H      -6.693744     -4.867898      5.863674
  H      -9.010381     -4.272179      4.205979
  H      -7.539078     -3.607571      3.451919
  H      -7.038091     -2.914285      5.917751
  H      -9.831979     -2.161059      3.629533
  H     -10.471093      0.200091      3.186021
  H      -9.314602      2.072708      4.357192
  H      -7.709678      3.059907      5.698651
  H      -6.910539     -0.814696      6.498228
  H      -0.669803     -6.644149      7.216641
  H      -0.896869     -5.768558      8.744163
  H       0.577340     -5.528326      7.796821
  H      -0.950419     -3.586387      7.549040
  H      -0.640813     -4.362142      6.001968
  H      -2.958744     -3.497657      6.510615
  H      -3.084680     -5.918758      8.376854
  H      -3.409061     -4.191648      8.685520
  H      -4.770242     -5.431132      6.523478
  H      -4.894446     -7.817892      7.009672
  H      -6.384792     -9.496071      8.091040
  H      -7.987837     -8.797122      9.852505
  H      -9.099024     -7.310869     11.272205
  H      -6.613082     -4.714935      9.452071
  N      -4.699582     -2.986529      4.764710
  N      -5.047796     -1.966783      5.385712
  H      -4.732593     -1.065691      4.943804
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.602163959297
  N      -3.261882     -3.886751      2.404392
  C      -2.876796     -4.909806      1.448404
  C      -2.570409     -6.197886      2.178345
  N      -3.671926     -6.518824      3.096320
  C      -4.878931     -6.991563      2.410448
  C      -6.103992     -6.777486      3.283107
  N      -5.989664     -5.538771      4.030335
  Mo     -4.257583     -4.559104      4.020904
  N      -3.051516     -5.247945      5.438410
  C      -2.497253     -6.581251      5.267071
  C      -3.270292     -7.370902      4.224280
  H      -2.551518     -7.148290      6.212106
  H      -1.427458     -6.524195      4.996204
  H      -4.196951     -7.749339      4.675115
  H      -2.685550     -8.236294      3.870217
  H      -6.990182     -6.769177      2.625275
  H      -6.236369     -7.640230      3.960749
  H      -4.967774     -6.400023      1.491118
  H      -4.780285     -8.052625      2.126385
  H      -1.970501     -4.617684      0.890348
  H      -3.661575     -5.077508      0.684497
  H      -1.672612     -6.062914      2.795307
  H      -2.384030     -7.025563      1.473140
  C      -2.943207     -0.654662      0.369402
  C      -2.846537     -2.157988      0.631760
  C      -3.741404     -2.638619      1.786217
  C      -5.265672     -2.741958      1.412030
  N      -6.104350     -1.681280      1.935135
  C      -6.341552     -0.470230      1.300927
  C      -6.473242     -0.358670     -0.096263
  C      -6.766357      0.876235     -0.663253
  C      -6.943515      2.021984      0.118584
  C      -6.814695      1.914458      1.508398
  S      -7.009079      3.310924      2.591588
  C      -6.517657      0.686155      2.090955
  C      -9.033063     -6.021258      6.369479
  C      -8.025542     -6.382044      5.284457
  C      -7.127869     -5.194080      4.902963
  C      -7.946138     -3.991872      4.382165
  N      -7.936194     -2.948550      5.392732
  C      -8.345670     -1.665137      5.094569
  C      -9.357513     -1.388593      4.157491
  C      -9.729282     -0.071456      3.917007
  C      -9.102395      0.982426      4.568689
  C      -8.078940      0.692341      5.475130
  S      -7.155510      1.960980      6.283253
  C      -7.702947     -0.611708      5.738862
  C      -0.478133     -5.679217      7.648905
  C      -1.141998     -4.509211      6.921395
  C      -2.666717     -4.552480      6.668293
  C      -3.465212     -5.019304      7.913339
  N      -4.881441     -5.172665      7.520824
  C      -5.663963     -6.151151      8.197754
  C      -5.637783     -7.503061      7.818049
  C      -6.492437     -8.418728      8.433343
  C      -7.370347     -8.010631      9.438416
  C      -7.390008     -6.663849      9.835976
  S      -8.512069     -6.038350     11.057713
  C      -6.535151     -5.743778      9.216280
  H      -2.245434     -0.351261     -0.425471
  H      -2.688417     -0.084423      1.276247
  H      -3.955826     -0.353876      0.060716
  H      -1.802098     -2.409357      0.885625
  H      -3.090440     -2.713957     -0.289603
  H      -3.680878     -1.883087      2.586246
  H      -5.418987     -2.834534      0.323068
  H      -5.631584     -3.691226      1.856165
  H      -6.047873     -1.603616      2.954737
  H      -6.356401     -1.235782     -0.737363
  H      -6.870204      0.947296     -1.745066
  H      -7.177634      2.978653     -0.341929
  H      -7.119106      4.236700      1.623616
  H      -6.424141      0.609038      3.174093
  H      -9.594796     -6.911598      6.686882
  H      -9.759240     -5.273343      6.029001
  H      -8.519257     -5.617739      7.252222
  H      -8.551572     -6.769706      4.397269
  H      -7.379052     -7.193267      5.665470
  H      -6.682632     -4.858954      5.854299
  H      -8.985329     -4.301457      4.187917
  H      -7.534238     -3.628703      3.423951
  H      -7.040384     -2.923746      5.877390
  H      -9.844027     -2.197435      3.623688
  H     -10.513228      0.142398      3.191862
  H      -9.378472      2.008998      4.355185
  H      -7.771213      2.990075      5.673790
  H      -6.926201     -0.828388      6.455578
  H      -0.636558     -6.639678      7.144638
  H      -0.845893     -5.780625      8.678168
  H       0.608572     -5.513774      7.708435
  H      -0.942438     -3.594813      7.502912
  H      -0.657578     -4.351013      5.945456
  H      -2.970164     -3.511632      6.497599
  H      -3.058606     -5.947465      8.348270
  H      -3.356280     -4.226138      8.670635
  H      -4.796137     -5.468063      6.538788
  H      -4.954422     -7.826438      7.029316
  H      -6.479707     -9.465667      8.122934
  H      -8.043847     -8.731018      9.903825
  H      -9.095921     -7.223878     11.340539
  H      -6.566880     -4.685133      9.482455
  N      -4.699295     -2.982917      4.751198
  N      -5.048829     -1.961009      5.377726
  H      -4.745352     -1.138265      4.976523
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.604121480976
  N      -3.261705     -3.921197      2.406421
  C      -2.882179     -4.943142      1.453396
  C      -2.580440     -6.232669      2.182870
  N      -3.679644     -6.542679      3.100130
  C      -4.891795     -6.998158      2.414663
  C      -6.110358     -6.771136      3.290022
  N      -5.983904     -5.532272      4.034648
  Mo     -4.246290     -4.580348      4.023978
  N      -3.044922     -5.273603      5.438181
  C      -2.499236     -6.610085      5.264141
  C      -3.285222     -7.397985      4.225006
  H      -2.551001     -7.176086      6.210216
  H      -1.428412     -6.561979      4.986831
  H      -4.216128     -7.768809      4.678274
  H      -2.707945     -8.273039      3.869884
  H      -7.001444     -6.752808      2.632274
  H      -6.250234     -7.633527      3.968042
  H      -4.980275     -6.400663      1.495484
  H      -4.805263     -8.062662      2.124258
  H      -1.975765     -4.653824      0.894921
  H      -3.668650     -5.106395      0.687806
  H      -1.677493     -6.103902      2.797419
  H      -2.401918     -7.063898      1.476875
  C      -2.892584     -0.647478      0.410816
  C      -2.810188     -2.158210      0.655630
  C      -3.722531     -2.653150      1.797352
  C      -5.246959     -2.739731      1.400868
  N      -6.086489     -1.682970      1.930829
  C      -6.346526     -0.466737      1.304335
  C      -6.474353     -0.363573     -0.089802
  C      -6.798497      0.866233     -0.655554
  C      -7.013472      2.017479      0.126038
  C      -6.887624      1.921500      1.513076
  S      -7.126713      3.325199      2.592508
  C      -6.557628      0.698452      2.094307
  C      -9.033156     -6.032111      6.356852
  C      -8.020753     -6.382244      5.271108
  C      -7.123083     -5.187983      4.902801
  C      -7.930247     -3.985275      4.375473
  N      -7.938939     -2.938950      5.385881
  C      -8.349149     -1.651507      5.097824
  C      -9.353444     -1.371454      4.156072
  C      -9.721897     -0.051443      3.914107
  C      -9.101887      1.003385      4.570386
  C      -8.087907      0.712520      5.485635
  S      -7.158373      1.979740      6.309494
  C      -7.715284     -0.592116      5.749710
  C      -0.442151     -5.666318      7.648788
  C      -1.129583     -4.509473      6.912291
  C      -2.658743     -4.569827      6.660752
  C      -3.453405     -5.033364      7.904007
  N      -4.867945     -5.182526      7.507198
  C      -5.656839     -6.151552      8.192833
  C      -5.644605     -7.506620      7.819750
  C      -6.510574     -8.415634      8.435056
  C      -7.385988     -7.998477      9.433984
  C      -7.391967     -6.649490      9.826974
  S      -8.511460     -6.015550     11.046260
  C      -6.525046     -5.735224      9.205915
  H      -2.186436     -0.335531     -0.373363
  H      -2.642749     -0.090462      1.329537
  H      -3.898321     -0.338523      0.096414
  H      -1.771720     -2.416303      0.917117
  H      -3.047481     -2.700524     -0.278068
  H      -3.660169     -1.903870      2.609806
  H      -5.382333     -2.818526      0.306486
  H      -5.627066     -3.692181      1.835983
  H      -6.036346     -1.613924      2.943334
  H      -6.331039     -1.244274     -0.731082
  H      -6.899131      0.928518     -1.734917
  H      -7.272756      2.968886     -0.334829
  H      -7.253177      4.242530      1.623682
  H      -6.461808      0.632426      3.170136
  H      -9.591492     -6.925609      6.662949
  H      -9.757888     -5.277753      6.021085
  H      -8.524815     -5.637133      7.245427
  H      -8.537207     -6.765144      4.379224
  H      -7.372061     -7.193633      5.650184
  H      -6.691950     -4.857204      5.862206
  H      -8.960412     -4.295871      4.168298
  H      -7.513295     -3.626983      3.421599
  H      -7.056292     -2.919098      5.873324
  H      -9.837758     -2.180828      3.615166
  H     -10.499548      0.162885      3.182954
  H      -9.376818      2.029394      4.353717
  H      -7.761391      3.025624      5.689686
  H      -6.940585     -0.801042      6.464570
  H      -0.582305     -6.633565      7.159343
  H      -0.804558     -5.768666      8.678322
  H       0.642300     -5.477684      7.699605
  H      -0.940033     -3.590779      7.484697
  H      -0.649898     -4.347339      5.934427
  H      -2.969056     -3.527857      6.482776
  H      -3.049943     -5.965210      8.340707
  H      -3.340549     -4.237263      8.663964
  H      -4.793714     -5.489664      6.538351
  H      -4.963810     -7.838450      7.035706
  H      -6.507080     -9.462983      8.128782
  H      -8.069766     -8.714325      9.899116
  H      -9.115435     -7.199752     11.324575
  H      -6.548909     -4.674297      9.466910
  N      -4.680226     -2.972482      4.764079
  N      -5.019049     -1.919388      5.383771
  H      -4.686361     -1.039783      4.858997
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.606592580798
  N      -3.289776     -3.873762      2.396113
  C      -2.893990     -4.897470      1.413221
  C      -2.577132     -6.199627      2.141063
  N      -3.687639     -6.526602      3.078723
  C      -4.915611     -6.995746      2.384075
  C      -6.137611     -6.791953      3.279339
  N      -6.013681     -5.544255      4.047021
  Mo     -4.261516     -4.566313      4.033271
  N      -3.054681     -5.269576      5.457843
  C      -2.492259     -6.621552      5.268146
  C      -3.281018     -7.404295      4.209796
  H      -2.540659     -7.204613      6.208058
  H      -1.419215     -6.567569      4.991630
  H      -4.208984     -7.783848      4.660995
  H      -2.700865     -8.275623      3.844377
  H      -7.034210     -6.780961      2.626427
  H      -6.259684     -7.668992      3.947202
  H      -5.016654     -6.392336      1.469347
  H      -4.821827     -8.059091      2.081430
  H      -1.991156     -4.595236      0.849229
  H      -3.682267     -5.066312      0.647240
  H      -1.669805     -6.066089      2.751801
  H      -2.394734     -7.027359      1.427506
  C      -2.961947     -0.587152      0.419209
  C      -2.859552     -2.092721      0.660206
  C      -3.763155     -2.600405      1.797657
  C      -5.286313     -2.708420      1.412214
  N      -6.124590     -1.648828      1.941937
  C      -6.349773     -0.449258      1.282728
  C      -6.456027     -0.369984     -0.130752
  C      -6.722836      0.853437     -0.754218
  C      -6.894069      2.019090     -0.015891
  C      -6.793140      1.943954      1.392457
  S      -6.983330      3.375836      2.418862
  C      -6.524391      0.724940      2.034095
  C      -9.055699     -6.061315      6.423932
  C      -8.053838     -6.402034      5.315071
  C      -7.157528     -5.207963      4.944533
  C      -7.978730     -3.986072      4.437621
  N      -7.956726     -2.927631      5.458827
  C      -8.360225     -1.633664      5.131708
  C      -9.370083     -1.366678      4.181842
  C      -9.722821     -0.036521      3.906092
  C      -9.079420      1.044658      4.533653
  C      -8.052535      0.769048      5.460164
  S      -7.102465      2.067959      6.238679
  C      -7.696305     -0.556040      5.761811
  C      -0.481186     -5.650332      7.717446
  C      -1.162206     -4.489080      6.981690
  C      -2.681373     -4.563305      6.701413
  C      -3.491261     -5.056883      7.933941
  N      -4.896978     -5.210925      7.525677
  C      -5.648611     -6.206537      8.209755
  C      -5.604167     -7.554079      7.811932
  C      -6.430367     -8.492841      8.427225
  C      -7.297524     -8.114062      9.451621
  C      -7.334537     -6.773590      9.866543
  S      -8.445249     -6.189016     11.117856
  C      -6.509278     -5.827062      9.247020
  H      -2.260844     -0.268054     -0.365858
  H      -2.719914     -0.026045      1.337536
  H      -3.967852     -0.288072      0.105661
  H      -1.820308     -2.338711      0.921896
  H      -3.090184     -2.637132     -0.274377
  H      -3.707843     -1.852202      2.609546
  H      -5.434148     -2.777284      0.326904
  H      -5.647164     -3.667101      1.840679
  H      -6.075765     -1.565565      2.953975
  H      -6.337934     -1.262178     -0.738181
  H      -6.804761      0.897836     -1.849993
  H      -7.104506      2.968620     -0.520302
  H      -7.050764      4.269030      1.388214
  H      -6.445347      0.673672      3.128354
  H      -9.617851     -6.958645      6.725462
  H      -9.785053     -5.298030      6.104535
  H      -8.537981     -5.679090      7.316287
  H      -8.587558     -6.773604      4.424113
  H      -7.406518     -7.220467      5.676940
  H      -6.709577     -4.884719      5.897423
  H      -9.024741     -4.285428      4.236043
  H      -7.558133     -3.617709      3.476034
  H      -7.054383     -2.898003      5.960774
  H      -9.870418     -2.191899      3.663923
  H     -10.506746      0.167354      3.169863
  H      -9.344758      2.082398      4.286132
  H      -7.693537      3.112557      5.598527
  H      -6.914461     -0.772377      6.476475
  H      -0.600069     -6.618449      7.211101
  H      -0.866082     -5.768572      8.740530
  H       0.597184     -5.452086      7.795491
  H      -0.997456     -3.571217      7.569747
  H      -0.662173     -4.311355      6.015711
  H      -2.998308     -3.523470      6.534846
  H      -3.074494     -6.000471      8.348100
  H      -3.408390     -4.285669      8.722125
  H      -4.809481     -5.495846      6.539337
  H      -4.928518     -7.856647      7.009343
  H      -6.402814     -9.535692      8.101424
  H      -7.949825     -8.852776      9.918059
  H      -9.004166     -7.392612     11.387292
  H      -6.559057     -4.773569      9.528154
  N      -4.686216     -3.002651      4.756713
  N      -5.013158     -1.954772      5.346183
  H      -4.701361     -1.049629      4.860892
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.609034761591
  N      -3.304804     -3.892200      2.391497
  C      -2.898678     -4.904028      1.410674
  C      -2.571534     -6.200006      2.140376
  N      -3.677076     -6.532794      3.076225
  C      -4.901103     -7.001843      2.384623
  C      -6.122932     -6.802667      3.279831
  N      -6.004309     -5.553151      4.036807
  Mo     -4.265741     -4.576428      4.027887
  N      -3.056753     -5.280974      5.443544
  C      -2.486903     -6.622170      5.255084
  C      -3.271025     -7.406455      4.205399
  H      -2.526608     -7.202677      6.195932
  H      -1.418164     -6.559724      4.974924
  H      -4.195074     -7.787177      4.659084
  H      -2.690607     -8.272834      3.842874
  H      -7.017063     -6.798709      2.632169
  H      -6.241650     -7.673003      3.953816
  H      -5.003774     -6.397356      1.474792
  H      -4.803986     -8.059690      2.080182
  H      -1.997328     -4.590389      0.850996
  H      -3.680515     -5.077748      0.642318
  H      -1.667529     -6.059413      2.747661
  H      -2.383339     -7.025617      1.430353
  C      -2.901934     -0.601591      0.446866
  C      -2.819564     -2.110176      0.685527
  C      -3.754751     -2.615211      1.800228
  C      -5.274125     -2.692361      1.382238
  N      -6.092614     -1.622559      1.924083
  C      -6.323936     -0.418533      1.283461
  C      -6.457899     -0.307135     -0.105011
  C      -6.757261      0.924971     -0.678928
  C      -6.930351      2.065839      0.080481
  C      -6.791998      1.958164      1.459066
  S      -6.981604      3.357340      2.515264
  C      -6.492310      0.732136      2.052104
  C      -9.029350     -6.024279      6.438362
  C      -8.043015     -6.387655      5.328201
  C      -7.140971     -5.204303      4.929344
  C      -7.958555     -4.003000      4.394768
  N      -7.944112     -2.935246      5.391112
  C      -8.362539     -1.655646      5.062690
  C      -9.379899     -1.412441      4.122672
  C      -9.753449     -0.100750      3.844305
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  C      -8.104621      0.727726      5.387744
  S      -7.198391      2.029126      6.175641
  C      -7.720752     -0.575644      5.681704
  C      -0.470728     -5.668981      7.649428
  C      -1.158124     -4.502730      6.943601
  C      -2.677466     -4.585555      6.685020
  C      -3.464432     -5.094677      7.917697
  N      -4.878060     -5.226936      7.536824
  C      -5.654132     -6.194258      8.238790
  C      -5.663325     -7.542355      7.835451
  C      -6.515733     -8.452326      8.458413
  C      -7.350745     -8.043730      9.501580
  C      -7.331505     -6.702176      9.924737
  S      -8.390211     -6.083089     11.205475
  C      -6.486532     -5.784860      9.291036
  H      -2.178403     -0.286774     -0.321988
  H      -2.670884     -0.047928      1.369715
  H      -3.905210     -0.288631      0.111744
  H      -1.782570     -2.369886      0.968941
  H      -3.036343     -2.646616     -0.254176
  H      -3.707207     -1.878710      2.616661
  H      -5.397685     -2.742732      0.290871
  H      -5.668248     -3.649999      1.798249
  H      -6.047676     -1.556288      2.942343
  H      -6.346645     -1.181400     -0.727338
  H      -6.869560      0.993219     -1.751064
  H      -7.169902      3.021025     -0.382475
  H      -7.105110      4.275604      1.540052
  H      -6.389057      0.657763      3.131801
  H      -9.596175     -6.910654      6.758786
  H      -9.752301     -5.262946      6.116595
  H      -8.495614     -5.632957      7.316911
  H      -8.588555     -6.773835      4.449146
  H      -7.389179     -7.200014      5.698270
  H      -6.694601     -4.865820      5.876693
  H      -9.006127     -4.319155      4.212240
  H      -7.552960     -3.657386      3.419121
  H      -7.043852     -2.901161      5.887456
  H      -9.866611     -2.243463      3.614020
  H     -10.539531      0.084890      3.114352
  H      -9.415901      2.002430      4.227653
  H      -7.808829      3.032355      5.541301
  H      -6.934188     -0.774535      6.391618
  H      -0.598418     -6.626910      7.123378
  H      -0.843683     -5.802073      8.673206
  H       0.605996     -5.473960      7.719916
  H      -0.987848     -3.592660      7.544823
  H      -0.673326     -4.307960      5.975183
  H      -3.005549     -3.548977      6.533675
  H      -3.054598     -6.038817      8.313802
  H      -3.352908     -4.336369      8.705894
  H      -4.821444     -5.530886      6.549854
  H      -5.010073     -7.867035      7.018169
  H      -6.533179     -9.495504      8.125018
  H      -8.020587     -8.759443      9.975645
  H      -8.982960     -7.263559     11.480840
  H      -6.493158     -4.729292      9.575558
  N      -4.695821     -3.008876      4.766812
  N      -5.031653     -1.989660      5.384531
  H      -4.745997     -1.135508      4.900899
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.606459391611
  N      -3.305290     -3.909433      2.398996
  C      -2.903623     -4.918791      1.435323
  C      -2.587920     -6.209248      2.164191
  N      -3.685907     -6.526853      3.090700
  C      -4.906463     -6.981235      2.407642
  C      -6.122959     -6.767643      3.296429
  N      -6.000217     -5.522816      4.040865
  Mo     -4.258947     -4.577182      4.031904
  N      -3.056419     -5.281473      5.441100
  C      -2.494867     -6.611870      5.250197
  C      -3.284132     -7.393931      4.210249
  H      -2.530236     -7.188922      6.190645
  H      -1.429329     -6.551323      4.964190
  H      -4.208699     -7.770319      4.666039
  H      -2.708816     -8.262242      3.846826
  H      -7.015615     -6.758985      2.647400
  H      -6.250578     -7.631213      3.973761
  H      -5.005026     -6.377901      1.497072
  H      -4.818327     -8.039186      2.106564
  H      -2.000588     -4.611044      0.881314
  H      -3.682212     -5.089775      0.665075
  H      -1.685029     -6.072988      2.772823
  H      -2.405960     -7.038462      1.459273
  C      -2.859803     -0.636456      0.451312
  C      -2.787568     -2.140664      0.698416
  C      -3.738424     -2.632424      1.804657
  C      -5.250429     -2.695092      1.362959
  N      -6.085120     -1.628984      1.877633
  C      -6.321458     -0.420772      1.238080
  C      -6.371004     -0.314016     -0.191511
  C      -6.663901      0.914027     -0.775050
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  C      -6.874759      1.958205      1.445599
  S      -7.166665      3.357399      2.544696
  C      -6.572363      0.737644      2.042756
  C      -9.012669     -6.002736      6.423818
  C      -8.031715     -6.362949      5.312157
  C      -7.134771     -5.174160      4.922137
  C      -7.949487     -3.976692      4.392607
  N      -7.945367     -2.922110      5.389499
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  C      -9.799065     -0.077604      3.900707
  C      -9.192118      0.991206      4.538033
  C      -8.157666      0.724900      5.446985
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  C      -7.750490     -0.571850      5.718051
  C      -0.447867     -5.693857      7.612734
  C      -1.152595     -4.519543      6.923152
  C      -2.677440     -4.597437      6.677354
  C      -3.456030     -5.117855      7.907526
  N      -4.875864     -5.243802      7.532987
  C      -5.653836     -6.209806      8.235919
  C      -5.678205     -7.554270      7.829904
  C      -6.528863     -8.460553      8.460568
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  C      -7.315783     -6.715114      9.937175
  S      -8.354781     -6.097227     11.233511
  C      -6.470577     -5.801314      9.296302
  H      -2.128699     -0.331591     -0.310949
  H      -2.636857     -0.080975      1.370730
  H      -3.856066     -0.320431      0.107083
  H      -1.756858     -2.403844      0.992933
  H      -2.994404     -2.678982     -0.238145
  H      -3.693800     -1.895669      2.619259
  H      -5.339680     -2.745550      0.267880
  H      -5.657041     -3.641321      1.776514
  H      -6.076274     -1.563250      2.904749
  H      -6.187780     -1.190843     -0.846391
  H      -6.700418      0.980667     -1.884653
  H      -7.158669      3.009354     -0.451842
  H      -7.241739      4.274104      1.551119
  H      -6.525637      0.669075      3.149968
  H      -9.579011     -6.888716      6.740307
  H      -9.731570     -5.237084      6.107755
  H      -8.473762     -5.617198      7.302562
  H      -8.573965     -6.746635      4.432118
  H      -7.375427     -7.174859      5.679087
  H      -6.693436     -4.836839      5.873337
  H      -8.985545     -4.289099      4.201763
  H      -7.542194     -3.629530      3.429838
  H      -7.058406     -2.889232      5.871906
  H      -9.885012     -2.207764      3.633893
  H     -10.594838      0.117705      3.176046
  H      -9.493412      2.011000      4.313931
  H      -7.863140      3.044225      5.608628
  H      -6.954789     -0.761211      6.416863
  H      -0.575720     -6.645205      7.079967
  H      -0.807746     -5.839553      8.643362
  H       0.632144     -5.495917      7.670030
  H      -0.978696     -3.616164      7.530865
  H      -0.678482     -4.314186      5.947788
  H      -3.009399     -3.558150      6.534513
  H      -3.047755     -6.071658      8.287266
  H      -3.332572     -4.371684      8.707433
  H      -4.832835     -5.542553      6.552473
  H      -5.035937     -7.879296      7.007750
  H      -6.555368     -9.498904      8.126906
  H      -8.017165     -8.764841      9.992560
  H      -8.956053     -7.272751     11.511182
  H      -6.466608     -4.748014      9.584392
  N      -4.681727     -2.986848      4.774593
  N      -5.014355     -1.948317      5.398171
  H      -4.736968     -1.113279      4.919649
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.609940718955
  N      -3.306904     -3.910963      2.396512
  C      -2.911312     -4.925577      1.430530
  C      -2.597446     -6.218959      2.156204
  N      -3.691563     -6.528628      3.091493
  C      -4.920339     -6.977179      2.414975
  C      -6.126858     -6.764361      3.314605
  N      -5.996991     -5.521369      4.064341
  Mo     -4.241166     -4.581703      4.045384
  N      -3.037986     -5.291679      5.454678
  C      -2.481262     -6.627388      5.249585
  C      -3.284285     -7.403502      4.205231
  H      -2.513437     -7.212315      6.185834
  H      -1.414607     -6.570767      4.956154
  H      -4.210769     -7.777669      4.664394
  H      -2.714647     -8.277829      3.831828
  H      -7.027515     -6.753185      2.667614
  H      -6.249097     -7.633500      3.987906
  H      -5.026044     -6.368505      1.504428
  H      -4.838468     -8.038651      2.107574
  H      -2.011294     -4.621613      0.870588
  H      -3.696445     -5.097247      0.664678
  H      -1.686337     -6.086687      2.760682
  H      -2.425989     -7.052287      1.449096
  C      -2.910575     -0.610512      0.470169
  C      -2.815352     -2.116853      0.698422
  C      -3.744542     -2.623946      1.809903
  C      -5.257820     -2.691651      1.383677
  N      -6.090933     -1.624870      1.906923
  C      -6.346494     -0.416281      1.271502
  C      -6.452608     -0.323932     -0.125531
  C      -6.750150      0.903514     -0.717464
  C      -6.952372      2.065723      0.038156
  C      -6.845476      1.980137      1.430046
  S      -7.058433      3.399439      2.469320
  C      -6.548729      0.758006      2.039664
  C      -9.016024     -6.068542      6.416833
  C      -8.019605     -6.397388      5.306788
  C      -7.142649     -5.189510      4.943603
  C      -7.968500     -3.983880      4.417901
  N      -7.966448     -2.910082      5.413635
  C      -8.380234     -1.623612      5.077546
  C      -9.387571     -1.369281      4.118922
  C      -9.761360     -0.047548      3.829386
  C      -9.148907      1.038070      4.452548
  C      -8.129667      0.777709      5.388825
  S      -7.211388      2.088156      6.183670
  C      -7.745186     -0.531896      5.699568
  C      -0.426751     -5.682560      7.664365
  C      -1.143637     -4.515564      6.960082
  C      -2.667600     -4.603974      6.695788
  C      -3.456925     -5.135889      7.921165
  N      -4.873367     -5.263224      7.530043
  C      -5.644737     -6.234486      8.228607
  C      -5.666327     -7.581355      7.826572
  C      -6.516610     -8.492491      8.458942
  C      -7.342054     -8.087489      9.503910
  C      -7.312670     -6.749276      9.923146
  S      -8.363964     -6.134237     11.211836
  C      -6.463076     -5.829329      9.285327
  H      -2.197923     -0.287994     -0.297155
  H      -2.685662     -0.057786      1.395988
  H      -3.906299     -0.306501      0.143808
  H      -1.786348     -2.368080      0.978441
  H      -3.025815     -2.652797     -0.242768
  H      -3.692159     -1.886114      2.631838
  H      -5.361622     -2.735121      0.292725
  H      -5.648681     -3.637674      1.791132
  H      -6.062347     -1.552417      2.914294
  H      -6.312218     -1.211565     -0.748704
  H      -6.833779      0.959488     -1.801302
  H      -7.185771      3.016705     -0.446599
  H      -7.151049      4.303662      1.469899
  H      -6.456716      0.696899      3.110975
  H      -9.574525     -6.968443      6.709328
  H      -9.741098     -5.300176      6.106244
  H      -8.496670     -5.695353      7.310163
  H      -8.544670     -6.770801      4.416989
  H      -7.363828     -7.208541      5.665275
  H      -6.710981     -4.853776      5.901092
  H      -8.998409     -4.288763      4.210108
  H      -7.546928     -3.632210      3.462790
  H      -7.085229     -2.870456      5.915833
  H      -9.874176     -2.199189      3.603214
  H     -10.544796      0.144672      3.084776
  H      -9.433957      2.068114      4.196244
  H      -7.811130      3.136211      5.508908
  H      -6.960219     -0.716222      6.413895
  H      -0.530306     -6.639400      7.141903
  H      -0.795558     -5.831012      8.691086
  H       0.651982     -5.463687      7.731042
  H      -0.988489     -3.609995      7.565245
  H      -0.659271     -4.307161      5.989653
  H      -3.004680     -3.563850      6.551036
  H      -3.042655     -6.103968      8.287195
  H      -3.349445     -4.401995      8.745182
  H      -4.822438     -5.551195      6.554969
  H      -5.022371     -7.905781      7.010190
  H      -6.538750     -9.532099      8.130381
  H      -8.014464     -8.804796      9.984828
  H      -8.974689     -7.316989     11.485025
  H      -6.464674     -4.775797      9.571711
  N      -4.648596     -2.990374      4.769806
  N      -4.962443     -1.907393      5.353592
  H      -4.677292     -1.028789      4.851658
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.608783570110
  N      -3.333609     -3.898571      2.381824
  C      -2.916928     -4.906969      1.394847
  C      -2.585410     -6.206894      2.121866
  N      -3.687125     -6.539669      3.068874
  C      -4.923268     -7.005717      2.385370
  C      -6.137439     -6.808274      3.294576
  N      -6.014462     -5.551853      4.047642
  Mo     -4.264780     -4.589402      4.033178
  N      -3.054578     -5.301105      5.446568
  C      -2.476143     -6.641403      5.241863
  C      -3.271427     -7.422737      4.192315
  H      -2.501197     -7.231540      6.178262
  H      -1.408777     -6.572547      4.948525
  H      -4.193211     -7.805822      4.652495
  H      -2.693881     -8.290338      3.818893
  H      -7.039118     -6.809575      2.653208
  H      -6.247140     -7.679599      3.970960
  H      -5.035301     -6.397176      1.477685
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  H      -1.675514     -6.063804      2.724234
  H      -2.401429     -7.035536      1.411184
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  C      -6.691461      0.947208     -0.748289
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  C      -7.151064     -5.194952      4.942819
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  C      -0.478415     -5.653427      7.676124
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  H      -2.168783     -0.233420     -0.262851
  H      -2.688191     -0.021930      1.431301
  H      -3.901708     -0.253061      0.145446
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  H      -3.013564     -2.608441     -0.242608
  H      -3.724218     -1.878269      2.637812
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  H      -6.072557     -1.534845      2.918072
  H      -6.283758     -1.159076     -0.766186
  H      -6.764940      1.014261     -1.835628
  H      -7.108331      3.046274     -0.483559
  H      -7.110312      4.302097      1.436193
  H      -6.445922      0.684382      3.110471
  H      -9.600097     -6.880927      6.797770
  H      -9.743838     -5.226613      6.161090
  H      -8.481825     -5.618487      7.352489
  H      -8.605847     -6.758762      4.481400
  H      -7.398260     -7.187527      5.719819
  H      -6.700769     -4.848515      5.883667
  H      -9.022530     -4.302281      4.216003
  H      -7.557735     -3.659736      3.412019
  H      -7.043155     -2.853727      5.880445
  H      -9.862534     -2.235219      3.600779
  H     -10.542009      0.071347      3.112316
  H      -9.441269      2.000853      4.219375
  H      -7.832213      3.046608      5.533023
  H      -6.944103     -0.722470      6.357083
  H      -0.578042     -6.609672      7.143460
  H      -0.861892     -5.801674      8.689103
  H       0.592737     -5.434831      7.763458
  H      -1.033530     -3.588873      7.585364
  H      -0.685852     -4.281847      6.016481
  H      -3.039552     -3.574602      6.555234
  H      -3.058638     -6.110823      8.274214
  H      -3.372703     -4.423365      8.737559
  H      -4.841636     -5.577058      6.547206
  H      -5.044528     -7.911963      7.000065
  H      -6.535037     -9.545671      8.138030
  H      -7.963420     -8.824404     10.041810
  H      -8.878139     -7.345045     11.585118
  H      -6.444437     -4.793161      9.625804
  N      -4.681112     -3.028481      4.763540
  N      -5.002884     -1.993857      5.360647
  H      -4.730450     -1.102189      4.836383
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.610252637533
  N      -3.338508     -3.890893      2.395167
  C      -2.918752     -4.887537      1.405304
  C      -2.587820     -6.189186      2.126953
  N      -3.688325     -6.526280      3.066402
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  C      -6.136444     -6.792126      3.287039
  N      -6.018214     -5.539993      4.045700
  Mo     -4.275195     -4.585210      4.039567
  N      -3.059588     -5.309416      5.440649
  C      -2.478592     -6.641443      5.228334
  C      -3.272975     -7.416154      4.180941
  H      -2.496012     -7.234534      6.162102
  H      -1.415677     -6.566937      4.931344
  H      -4.190816     -7.803245      4.639706
  H      -2.696159     -8.276952      3.802384
  H      -7.036930     -6.790708      2.647860
  H      -6.245334     -7.665558      3.959994
  H      -5.032066     -6.367055      1.476084
  H      -4.828709     -8.038338      2.057151
  H      -2.015802     -4.561098      0.855652
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  H      -1.682400     -6.049442      2.731434
  H      -2.401922     -7.012377      1.413921
  C      -2.860738     -0.561072      0.518398
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  C      -5.272694     -2.650353      1.378147
  N      -6.081116     -1.574944      1.918046
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  H      -2.114012     -0.237806     -0.229449
  H      -2.650499     -0.020102      1.455720
  H      -3.856154     -0.237982      0.159028
  H      -1.761888     -2.340891      1.054609
  H      -2.982135     -2.598600     -0.211827
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  H      -5.682655     -3.612448      1.779150
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  H      -6.298385     -1.172477     -0.762009
  H      -6.810083      0.985145     -1.817075
  H      -7.143520      3.030686     -0.452860
  H      -7.122675      4.316127      1.493071
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  H      -9.583760     -6.864080      6.830495
  H      -9.729009     -5.215439      6.188552
  H      -8.455327     -5.598571      7.366587
  H      -8.612297     -6.753941      4.505032
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  H      -6.689898     -4.829013      5.883947
  H      -9.023079     -4.318928      4.232441
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  H      -7.035928     -2.867150      5.860432
  H      -9.909659     -2.296344      3.593688
  H     -10.634208      0.029896      3.029253
  H      -9.527225      2.013589      4.089464
  H      -7.884443      3.135643      5.354776
  H      -6.944787     -0.698777      6.320458
  H      -0.568996     -6.657417      7.078816
  H      -0.829458     -5.875349      8.653087
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  H      -1.007578     -3.640087      7.579118
  H      -0.682661     -4.308933      5.986604
  H      -3.034175     -3.599231      6.570428
  H      -3.053335     -6.158201      8.253121
  H      -3.325875     -4.480142      8.744713
  H      -4.851634     -5.577243      6.555381
  H      -5.086055     -7.909484      6.987213
  H      -6.585244     -9.534599      8.124313
  H      -7.970949     -8.812980     10.059419
  H      -8.837283     -7.338850     11.639600
  H      -6.403781     -4.796728      9.672137
  N      -4.694865     -3.018638      4.813697
  N      -5.024901     -2.019580      5.460992
  H      -4.777135     -1.179274      4.957091
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.611540901207
  N      -3.335545     -3.912926      2.398928
  C      -2.933442     -4.915908      1.429742
  C      -2.611381     -6.209074      2.150182
  N      -3.695873     -6.522982      3.091908
  C      -4.928163     -6.967203      2.425350
  C      -6.129343     -6.756984      3.331965
  N      -6.000157     -5.511392      4.073717
  Mo     -4.245157     -4.584555      4.055281
  N      -3.037117     -5.302933      5.451535
  C      -2.471719     -6.627781      5.234327
  C      -3.279010     -7.401049      4.196506
  H      -2.487514     -7.218654      6.166183
  H      -1.410888     -6.560199      4.929611
  H      -4.198667     -7.778912      4.662881
  H      -2.711888     -8.269487      3.815036
  H      -7.031147     -6.751328      2.691962
  H      -6.245686     -7.621858      4.009532
  H      -5.039435     -6.355234      1.520411
  H      -4.848511     -8.024075      2.113344
  H      -2.035538     -4.602171      0.873329
  H      -3.715452     -5.087832      0.662820
  H      -1.698523     -6.074214      2.747313
  H      -2.442188     -7.040107      1.442979
  C      -2.898072     -0.619910      0.500547
  C      -2.804585     -2.120396      0.730223
  C      -3.751385     -2.622138      1.823444
  C      -5.256612     -2.665015      1.374740
  N      -6.084792     -1.590454      1.887543
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  C      -6.553408      0.788997      2.023002
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  C      -7.964757     -3.976618      4.394473
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  S      -8.255435     -6.163817     11.320875
  C      -6.422726     -5.868218      9.330192
  H      -2.176952     -0.303192     -0.255698
  H      -2.686448     -0.067031      1.421035
  H      -3.889257     -0.315576      0.162454
  H      -1.779737     -2.374253      1.023997
  H      -3.000473     -2.653885     -0.208326
  H      -3.704469     -1.895584      2.647396
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  H      -6.078874     -1.520130      2.903886
  H      -6.251741     -1.176574     -0.795573
  H      -6.752299      0.994464     -1.850984
  H      -7.137124      3.046226     -0.481388
  H      -7.148587      4.331753      1.451374
  H      -6.486434      0.726408      3.109368
  H      -9.566072     -6.904058      6.755516
  H      -9.718036     -5.244830      6.137096
  H      -8.463394     -5.637268      7.329580
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  H      -7.362237     -7.171844      5.696368
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  H      -8.990150     -4.283640      4.193820
  H      -7.543813     -3.651632      3.439188
  H      -7.088973     -2.848943      5.868399
  H      -9.856150     -2.199093      3.541193
  H     -10.564278      0.124232      3.023364
  H      -9.509829      2.037855      4.158541
  H      -7.938449      3.094871      5.508032
  H      -7.004633     -0.706340      6.372093
  H      -0.521697     -6.645537      7.089437
  H      -0.787805     -5.871863      8.660285
  H       0.653614     -5.475548      7.704124
  H      -1.002002     -3.631404      7.578481
  H      -0.673574     -4.296220      5.987825
  H      -3.027543     -3.594672      6.573581
  H      -3.036472     -6.173679      8.238725
  H      -3.327097     -4.493234      8.752694
  H      -4.841302     -5.595540      6.561180
  H      -5.078548     -7.940373      6.998975
  H      -6.585480     -9.549949      8.150393
  H      -7.987762     -8.819052     10.058253
  H      -8.871526     -7.333233     11.605153
  H      -6.400239     -4.819359      9.624862
  N      -4.646176     -2.996299      4.798289
  N      -4.959884     -1.926730      5.408100
  H      -4.708422     -1.064456      4.912471
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.592181242675
  N      -3.330185     -3.912406      2.396040
  C      -2.922675     -4.911044      1.409998
  C      -2.599669     -6.214703      2.124077
  N      -3.690953     -6.537532      3.069521
  C      -4.932255     -6.977777      2.393956
  C      -6.134231     -6.775042      3.309791
  N      -6.001179     -5.526379      4.060533
  Mo     -4.242205     -4.598517      4.050097
  N      -3.033715     -5.336273      5.446787
  C      -2.465643     -6.669385      5.219637
  C      -3.277904     -7.433258      4.172755
  H      -2.480170     -7.270020      6.147554
  H      -1.402424     -6.601366      4.913277
  H      -4.201128     -7.810063      4.637094
  H      -2.713658     -8.304505      3.784703
  H      -7.041400     -6.768816      2.673804
  H      -6.244510     -7.645419      3.984869
  H      -5.045669     -6.354595      1.494548
  H      -4.855844     -8.034614      2.068913
  H      -2.022227     -4.590534      0.856824
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  H      -1.684038     -6.083806      2.721796
  H      -2.430691     -7.042296      1.409074
  C      -2.841697     -0.550320      0.562940
  C      -2.770823     -2.070740      0.762782
  C      -3.738094     -2.602384      1.838511
  C      -5.247934     -2.642522      1.377249
  N      -6.073674     -1.569908      1.901187
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  C      -6.720452      0.935651     -0.761903
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  S      -7.135766      3.433433      2.433591
  C      -6.554122      0.800858      2.012218
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  C      -8.015520     -6.367892      5.357753
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  C      -1.147215     -4.556304      6.970232
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  C      -3.442040     -5.236257      7.911567
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  C      -5.648163     -6.270404      8.258925
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  C      -7.344497     -8.086364      9.588906
  C      -7.237323     -6.751892     10.037737
  S      -8.174970     -6.124676     11.409471
  C      -6.394718     -5.848981      9.368326
  H      -2.096315     -0.211190     -0.176911
  H      -2.634724     -0.021044      1.513104
  H      -3.831295     -0.226463      0.205389
  H      -1.746354     -2.338882      1.073147
  H      -2.960297     -2.583604     -0.201277
  H      -3.691512     -1.889653      2.684637
  H      -5.329485     -2.656152      0.281755
  H      -5.662946     -3.596656      1.759855
  H      -6.060509     -1.499492      2.911800
  H      -6.252538     -1.171060     -0.776514
  H      -6.788281      0.985782     -1.853527
  H      -7.203617      3.040063     -0.499770
  H      -7.266907      4.326050      1.428546
  H      -6.476357      0.746188      3.094376
  H      -9.556148     -6.895924      6.802303
  H      -9.711004     -5.234488      6.176092
  H      -8.444474     -5.630152      7.361822
  H      -8.565417     -6.757903      4.487190
  H      -7.351758     -7.174248      5.719394
  H      -6.692588     -4.811434      5.886360
  H      -9.016631     -4.303144      4.210452
  H      -7.558346     -3.658246      3.401307
  H      -7.064433     -2.811069      5.838519
  H      -9.896931     -2.246463      3.563870
  H     -10.611920      0.055457      3.043371
  H      -9.532303      2.016068      4.126446
  H      -7.926903      3.128929      5.416868
  H      -6.978278     -0.652407      6.301681
  H      -0.519209     -6.672542      7.097297
  H      -0.801725     -5.901117      8.665950
  H       0.646449     -5.501886      7.730497
  H      -1.006101     -3.662521      7.599977
  H      -0.663240     -4.320663      6.008786
  H      -3.020778     -3.630426      6.580926
  H      -3.036988     -6.223265      8.221353
  H      -3.311998     -4.547476      8.769115
  H      -4.843730     -5.612472      6.557164
  H      -5.150333     -7.949522      6.973606
  H      -6.677544     -9.542776      8.135342
  H      -8.015179     -8.789931     10.091986
  H      -8.818282     -7.292857     11.682655
  H      -6.337266     -4.798176      9.677330
  N      -4.642251     -3.028335      4.806801
  N      -4.952797     -1.972636      5.417326
  H      -4.702471     -1.097878      4.888446
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.613207189861
  N      -3.387694     -3.895822      2.394491
  C      -2.960333     -4.887689      1.401173
  C      -2.617938     -6.188062      2.119899
  N      -3.707153     -6.526595      3.076000
  C      -4.951994     -6.986163      2.404593
  C      -6.157017     -6.795933      3.329672
  N      -6.035048     -5.534656      4.073597
  Mo     -4.286022     -4.591427      4.059095
  N      -3.065291     -5.317773      5.452297
  C      -2.468625     -6.640533      5.222326
  C      -3.273845     -7.417998      4.183831
  H      -2.461890     -7.241217      6.151559
  H      -1.411025     -6.551032      4.906327
  H      -4.184442     -7.808651      4.656065
  H      -2.699196     -8.276434      3.793958
  H      -7.065218     -6.806764      2.701423
  H      -6.253050     -7.663932      4.012248
  H      -5.075855     -6.368766      1.506588
  H      -4.864040     -8.039537      2.081970
  H      -2.060209     -4.552259      0.851244
  H      -3.734915     -5.063098      0.624433
  H      -1.704570     -6.043258      2.712901
  H      -2.438475     -7.013759      1.406883
  C      -2.910298     -0.563679      0.545959
  C      -2.811783     -2.065612      0.772538
  C      -3.789971     -2.590627      1.838770
  C      -5.294314     -2.622414      1.368599
  N      -6.089473     -1.532443      1.904282
  C      -6.307162     -0.341346      1.237911
  C      -6.403994     -0.246955     -0.162926
  C      -6.671439      0.979013     -0.771052
  C      -6.846233      2.128664     -0.034513
  C      -6.742730      2.038884      1.357117
  S      -6.933072      3.458186      2.388191
  C      -6.474276      0.819832      1.984318
  C      -9.022121     -5.918738      6.534229
  C      -8.073669     -6.317038      5.402829
  C      -7.165535     -5.154248      4.964062
  C      -7.973225     -3.967519      4.393878
  N      -7.938658     -2.862150      5.344056
  C      -8.372878     -1.601207      4.968492
  C      -9.391762     -1.412601      4.014883
  C      -9.794113     -0.116245      3.685221
  C      -9.208395      1.007693      4.279708
  C      -8.185783      0.806011      5.218498
  S      -7.349524      2.158380      6.006474
  C      -7.752968     -0.480886      5.544370
  C      -0.468204     -5.672441      7.649114
  C      -1.200846     -4.506954      6.985714
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  N      -4.897334     -5.369697      7.564874
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  C      -5.654685     -7.676705      7.863277
  C      -6.449515     -8.600892      8.524351
  C      -7.215791     -8.228453      9.626030
  C      -7.187879     -6.910036     10.065063
  S      -8.155936     -6.343815     11.432818
  C      -6.399295     -5.974932      9.394312
  H      -2.164941     -0.234817     -0.193581
  H      -2.725508     -0.014096      1.478855
  H      -3.902090     -0.262187      0.181129
  H      -1.786883     -2.313305      1.096335
  H      -2.974691     -2.594433     -0.180885
  H      -3.756616     -1.880379      2.678830
  H      -5.372270     -2.629671      0.273176
  H      -5.722172     -3.580442      1.748751
  H      -6.072294     -1.468031      2.921957
  H      -6.289759     -1.127138     -0.771550
  H      -6.754382      1.034224     -1.853457
  H      -7.060891      3.078709     -0.523769
  H      -7.002127      4.359009      1.365553
  H      -6.387017      0.761507      3.076208
  H      -9.611612     -6.782989      6.868674
  H      -9.724309     -5.133002      6.226462
  H      -8.455171     -5.541558      7.397845
  H      -8.648732     -6.711105      4.545627
  H      -7.414322     -7.130637      5.767123
  H      -6.710481     -4.789059      5.895618
  H      -9.022366     -4.276527      4.225766
  H      -7.563104     -3.671216      3.405846
  H      -7.035686     -2.809276      5.843330
  H      -9.859849     -2.273985      3.535670
  H     -10.580198      0.026923      2.943888
  H      -9.524923      2.016860      4.006822
  H      -7.941793      3.140356      5.298732
  H      -6.963204     -0.632636      6.282649
  H      -0.545059     -6.612017      7.082611
  H      -0.848202     -5.865386      8.659273
  H       0.598717     -5.432432      7.740585
  H      -1.076347     -3.617044      7.625694
  H      -0.718558     -4.248592      6.030978
  H      -3.098882     -3.623572      6.607032
  H      -3.054162     -6.236482      8.211094
  H      -3.350151     -4.585160      8.775166
  H      -4.878988     -5.647678      6.568967
  H      -5.049008     -7.973326      7.006593
  H      -6.472334     -9.624575      8.177589
  H      -7.838799     -8.953972     10.133951
  H      -8.714855     -7.521493     11.724289
  H      -6.402593     -4.935015      9.696677
  N      -4.688419     -3.032442      4.822016
  N      -5.004207     -2.022740      5.455140
  H      -4.785018     -1.160568      4.921715
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.617051852329
  N      -3.372271     -3.896919      2.399872
  C      -2.949832     -4.885229      1.407869
  C      -2.612328     -6.188946      2.117878
  N      -3.695057     -6.521064      3.073894
  C      -4.942266     -6.964495      2.406312
  C      -6.140725     -6.771945      3.333119
  N      -6.011522     -5.518452      4.081730
  Mo     -4.253123     -4.591736      4.070202
  N      -3.035101     -5.333624      5.457646
  C      -2.446584     -6.653222      5.208650
  C      -3.262026     -7.419548      4.169273
  H      -2.433864     -7.262347      6.131088
  H      -1.391900     -6.564318      4.885660
  H      -4.173279     -7.807174      4.642031
  H      -2.695103     -8.279673      3.770588
  H      -7.050185     -6.774087      2.704459
  H      -6.239836     -7.643705      4.008419
  H      -5.065697     -6.337893      1.513186
  H      -4.862740     -8.016460      2.075004
  H      -2.051474     -4.550378      0.859191
  H      -3.725927     -5.056290      0.632222
  H      -1.695231     -6.052905      2.708373
  H      -2.442827     -7.013384      1.401511
  C      -2.876505     -0.556148      0.574901
  C      -2.781471     -2.059668      0.792920
  C      -3.763771     -2.586262      1.849691
  C      -5.261422     -2.608039      1.366869
  N      -6.066764     -1.522793      1.889085
  C      -6.313561     -0.336982      1.222748
  C      -6.391501     -0.261312     -0.184075
  C      -6.684095      0.954102     -0.795487
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  C      -6.819667      2.047609      1.343902
  S      -7.056575      3.480238      2.371906
  C      -6.528095      0.838922      1.974092
  C      -8.984472     -5.944575      6.531659
  C      -8.038989     -6.323325      5.393687
  C      -7.147494     -5.145897      4.962840
  C      -7.963330     -3.962238      4.391745
  N      -7.930639     -2.850215      5.332708
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  C      -8.230626      0.812365      5.212526
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  C      -1.157183     -4.562361      6.987632
  C      -2.677443     -4.690013      6.731346
  C      -3.428683     -5.319497      7.928674
  N      -4.855863     -5.399900      7.579298
  C      -5.629992     -6.350558      8.302867
  C      -5.748198     -7.682569      7.852927
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  C      -7.190361     -6.845198     10.100768
  S      -8.100236     -6.235101     11.495614
  C      -6.347848     -5.941406      9.434628
  H      -2.128624     -0.224358     -0.156984
  H      -2.698175     -0.011826      1.511527
  H      -3.862480     -0.252100      0.204721
  H      -1.761847     -2.310405      1.122255
  H      -2.939637     -2.584015     -0.162285
  H      -3.731790     -1.881116      2.694419
  H      -5.322208     -2.608568      0.271401
  H      -5.696267     -3.558443      1.736145
  H      -6.068463     -1.451820      2.908889
  H      -6.240568     -1.151024     -0.796496
  H      -6.750426      0.995764     -1.883079
  H      -7.136199      3.058174     -0.549744
  H      -7.167387      4.365038      1.367621
  H      -6.454889      0.795156      3.066706
  H      -9.567342     -6.816703      6.858077
  H      -9.690518     -5.158290      6.235031
  H      -8.416113     -5.576458      7.399047
  H      -8.610256     -6.715904      4.535601
  H      -7.372402     -7.133304      5.750577
  H      -6.698927     -4.776363      5.898563
  H      -9.007390     -4.271971      4.222505
  H      -7.556642     -3.665881      3.407672
  H      -7.034173     -2.786442      5.826324
  H      -9.882550     -2.267197      3.533023
  H     -10.658077      0.022917      2.961482
  H      -9.619866      2.012978      4.026008
  H      -8.050618      3.138713      5.331058
  H      -6.960013     -0.604119      6.253226
  H      -0.493024     -6.670380      7.046740
  H      -0.782476     -5.950896      8.643501
  H       0.656049     -5.502163      7.712563
  H      -1.025455     -3.683441      7.641410
  H      -0.683863     -4.292020      6.027905
  H      -3.059402     -3.660791      6.644838
  H      -3.012845     -6.314834      8.187890
  H      -3.288659     -4.672730      8.809264
  H      -4.859520     -5.672844      6.584467
  H      -5.180053     -8.009313      6.976279
  H      -6.699867     -9.604063      8.140817
  H      -7.993781     -8.871404     10.132128
  H      -8.773286     -7.395785     11.746790
  H      -6.274563     -4.898116      9.759652
  N      -4.651024     -3.024289      4.827421
  N      -4.959438     -1.983624      5.444269
  H      -4.753284     -1.127602      4.920831
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.615845801860
  N      -3.371749     -3.918353      2.408647
  C      -2.962960     -4.904771      1.421826
  C      -2.638542     -6.210253      2.124500
  N      -3.714135     -6.529583      3.078165
  C      -4.961910     -6.957568      2.420414
  C      -6.150355     -6.753240      3.348828
  N      -6.014592     -5.502930      4.085839
  Mo     -4.250288     -4.600976      4.074818
  N      -3.038192     -5.352979      5.454737
  C      -2.460700     -6.670267      5.200332
  C      -3.287296     -7.430108      4.165036
  H      -2.444538     -7.281208      6.119754
  H      -1.407312     -6.585719      4.869819
  H      -4.202752     -7.808749      4.642485
  H      -2.729772     -8.297600      3.762890
  H      -7.064083     -6.754165      2.724244
  H      -6.250030     -7.617987      4.030271
  H      -5.084837     -6.328147      1.527569
  H      -4.893770     -8.010980      2.088650
  H      -2.063948     -4.577435      0.873982
  H      -3.742891     -5.066408      0.648815
  H      -1.716661     -6.084654      2.711566
  H      -2.481886     -7.036125      1.406780
  C      -2.793110     -0.534115      0.625614
  C      -2.744460     -2.062306      0.821331
  C      -3.746769     -2.595742      1.866373
  C      -5.247885     -2.603794      1.374585
  N      -6.067645     -1.517660      1.882169
  C      -6.335233     -0.325281      1.221264
  C      -6.414003     -0.247945     -0.188892
  C      -6.711814      0.967723     -0.807105
  C      -6.945489      2.133351     -0.064175
  C      -6.869578      2.062342      1.343786
  S      -7.132416      3.486264      2.375215
  C      -6.562548      0.854240      1.975672
  C      -8.978171     -5.976201      6.525003
  C      -8.021678     -6.337433      5.385680
  C      -7.152553     -5.140030      4.957219
  C      -7.987637     -3.962583      4.374134
  N      -7.971220     -2.831789      5.297160
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  C      -8.248925      0.836169      5.192087
  S      -7.419054      2.195967      5.996381
  C      -7.818125     -0.444340      5.513860
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  C      -1.170120     -4.570483      6.989143
  C      -2.684528     -4.706924      6.721352
  C      -3.440115     -5.336625      7.906249
  N      -4.866557     -5.417942      7.555602
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  C      -7.266476     -8.188138      9.666098
  C      -7.144613     -6.867695     10.120646
  S      -8.010812     -6.259096     11.544793
  C      -6.334515     -5.964401      9.424275
  H      -2.019405     -0.194255     -0.088429
  H      -2.609080     -0.014047      1.586924
  H      -3.772168     -0.194895      0.234901
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  H      -2.907113     -2.568416     -0.150937
  H      -3.704134     -1.898299      2.724295
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  H      -6.071181     -1.440104      2.892447
  H      -6.255892     -1.138716     -0.803250
  H      -6.771668      1.011480     -1.902258
  H      -7.182608      3.073913     -0.567453
  H      -7.231758      4.375127      1.342645
  H      -6.481497      0.806067      3.058209
  H      -9.551167     -6.859711      6.843809
  H      -9.694779     -5.189631      6.228963
  H      -8.421160     -5.608857      7.398575
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  H      -9.030845     -4.283244      4.209206
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  H      -7.091861     -2.763657      5.782075
  H      -9.886083     -2.235334      3.486805
  H     -10.614649      0.056437      2.916061
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  H      -7.986423      3.205160      5.244413
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  H      -1.045458     -3.688829      7.635460
  H      -0.692750     -4.305421      6.036527
  H      -3.067586     -3.679983      6.628978
  H      -3.030214     -6.335729      8.154594
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  H      -4.868649     -5.688677      6.576851
  H      -5.198899     -8.023272      6.956485
  H      -6.666884     -9.618721      8.170469
  H      -7.906067     -8.890759     10.194396
  H      -8.596624     -7.414456     11.860525
  H      -6.261241     -4.922441      9.744188
  N      -4.641577     -3.019553      4.849635
  N      -4.942726     -1.952718      5.466027
  H      -4.720436     -1.095767      4.925058
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.619423679100
  N      -3.389047     -3.904754      2.415418
  C      -2.974868     -4.885676      1.417554
  C      -2.639050     -6.194345      2.115264
  N      -3.710937     -6.524568      3.079169
  C      -4.966371     -6.956691      2.424893
  C      -6.152679     -6.760616      3.363871
  N      -6.014527     -5.506618      4.103917
  Mo     -4.251617     -4.600696      4.090597
  N      -3.029972     -5.359482      5.462433
  C      -2.440653     -6.672422      5.194066
  C      -3.271426     -7.431362      4.161891
  H      -2.409364     -7.290066      6.109771
  H      -1.391135     -6.576684      4.853666
  H      -4.180479     -7.816058      4.645358
  H      -2.713288     -8.293484      3.751221
  H      -7.070000     -6.764196      2.745614
  H      -6.245222     -7.628103      4.044846
  H      -5.096516     -6.323602      1.536638
  H      -4.897219     -8.007788      2.086957
  H      -2.077820     -4.549609      0.868471
  H      -3.755316     -5.048051      0.644589
  H      -1.713934     -6.066345      2.696249
  H      -2.482693     -7.016737      1.392940
  C      -2.867632     -0.538091      0.630284
  C      -2.773400     -2.047027      0.836626
  C      -3.763881     -2.582037      1.881078
  C      -5.259512     -2.584258      1.388432
  N      -6.059913     -1.488199      1.903023
  C      -6.311355     -0.304211      1.227328
  C      -6.388601     -0.235103     -0.182055
  C      -6.680007      0.977702     -0.807478
  C      -6.904803      2.145119     -0.075538
  C      -6.821972      2.082206      1.326395
  S      -7.072038      3.516562      2.345586
  C      -6.524612      0.876930      1.967677
  C      -8.977815     -5.901337      6.560751
  C      -8.033454     -6.296824      5.428108
  C      -7.151402     -5.120732      4.973027
  C      -7.974987     -3.954176      4.364497
  N      -7.947934     -2.809107      5.270208
  C      -8.402204     -1.559209      4.879000
  C      -9.423961     -1.390931      3.929870
  C      -9.855699     -0.109638      3.603238
  C      -9.298916      1.022011      4.191041
  C      -8.273146      0.848498      5.125494
  S      -7.471900      2.219996      5.920679
  C      -7.814872     -0.422809      5.452630
  C      -0.390315     -5.756982      7.618698
  C      -1.160286     -4.576752      6.998615
  C      -2.679423     -4.727604      6.741494
  C      -3.423150     -5.390218      7.921358
  N      -4.852037     -5.460167      7.581616
  C      -5.621045     -6.410401      8.308400
  C      -5.744937     -7.735635      7.861987
  C      -6.573759     -8.628544      8.540254
  C      -7.270989     -8.227506      9.678731
  C      -7.137122     -6.911221     10.141301
  S      -8.008441     -6.308518     11.562954
  C      -6.315566     -6.007753      9.453706
  H      -2.114021     -0.197693     -0.091700
  H      -2.697052     -0.000510      1.574843
  H      -3.850113     -0.232757      0.253024
  H      -1.757038     -2.299852      1.173903
  H      -2.923525     -2.564741     -0.125165
  H      -3.727079     -1.888188      2.737454
  H      -5.310909     -2.577786      0.292796
  H      -5.704454     -3.532225      1.747787
  H      -6.061273     -1.409818      2.913966
  H      -6.238076     -1.128201     -0.787707
  H      -6.742844      1.014455     -1.899258
  H      -7.138590      3.083807     -0.581428
  H      -7.217509      4.392947      1.335166
  H      -6.448033      0.836187      3.056343
  H      -9.563396     -6.767690      6.898042
  H      -9.681487     -5.115436      6.253714
  H      -8.410018     -5.523960      7.421971
  H      -8.602971     -6.706408      4.579594
  H      -7.364569     -7.097199      5.796967
  H      -6.706629     -4.724822      5.898528
  H      -9.019239     -4.273634      4.206906
  H      -7.564929     -3.685856      3.369330
  H      -7.055849     -2.729276      5.763901
  H      -9.875678     -2.258209      3.453868
  H     -10.645427      0.013627      2.864610
  H      -9.638185      2.018385      3.917605
  H      -8.065743      3.194091      5.183651
  H      -7.026983     -0.547698      6.174443
  H      -0.449051     -6.677610      7.021686
  H      -0.756580     -5.996309      8.632986
  H       0.677186     -5.497494      7.706464
  H      -1.045043     -3.706458      7.665912
  H      -0.692349     -4.280495      6.040951
  H      -3.079261     -3.704415      6.668154
  H      -3.008796     -6.395121      8.140089
  H      -3.274761     -4.774784      8.822919
  H      -4.865614     -5.723459      6.591935
  H      -5.194172     -8.056997      6.975631
  H      -6.676636     -9.651372      8.177954
  H      -7.921294     -8.930142     10.200079
  H      -8.664530     -7.463911     11.834871
  H      -6.237963     -4.969091      9.777161
  N      -4.639479     -3.039167      4.871801
  N      -4.939411     -1.996686      5.500671
  H      -4.752046     -1.133094      4.953217
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.618201276781
  N      -3.393732     -3.887734      2.412479
  C      -2.972529     -4.864139      1.405951
  C      -2.634236     -6.178403      2.098046
  N      -3.705919     -6.515437      3.067266
  C      -4.967236     -6.944627      2.411001
  C      -6.153598     -6.752951      3.353103
  N      -6.014802     -5.496563      4.099243
  Mo     -4.243675     -4.595221      4.093147
  N      -3.022046     -5.366421      5.464675
  C      -2.426010     -6.677632      5.180756
  C      -3.259990     -7.431456      4.146284
  H      -2.383331     -7.304731      6.090282
  H      -1.379414     -6.573185      4.834371
  H      -4.165458     -7.819712      4.630783
  H      -2.702462     -8.289433      3.728851
  H      -7.070727     -6.756483      2.735698
  H      -6.243987     -7.625064      4.030299
  H      -5.098443     -6.306231      1.527338
  H      -4.899977     -7.993573      2.066614
  H      -2.074014     -4.522325      0.861539
  H      -3.750425     -5.023375      0.628534
  H      -1.708054     -6.052616      2.677237
  H      -2.479575     -6.997283      1.371553
  C      -2.832280     -0.510041      0.651806
  C      -2.746506     -2.020954      0.858287
  C      -3.756726     -2.559471      1.884207
  C      -5.244603     -2.553726      1.370032
  N      -6.043073     -1.457704      1.877967
  C      -6.312560     -0.290722      1.193296
  C      -6.409743     -0.246772     -0.206834
  C      -6.732383      0.951940     -0.832013
  C      -6.962924      2.127492     -0.114292
  C      -6.861137      2.089623      1.277283
  S      -7.110982      3.544320      2.274714
  C      -6.540888      0.898681      1.924842
  C      -8.959237     -5.878213      6.590467
  C      -8.040711     -6.274997      5.434300
  C      -7.149585     -5.108128      4.975207
  C      -7.962917     -3.936472      4.383044
  N      -7.908986     -2.800714      5.288173
  C      -8.377340     -1.558759      4.888470
  C      -9.419792     -1.408836      3.937770
  C      -9.874283     -0.128914      3.593867
  C      -9.321224      1.018161      4.169445
  C      -8.269506      0.859609      5.101022
  S      -7.471601      2.240584      5.883801
  C      -7.785441     -0.410323      5.441295
  C      -0.451318     -5.784639      7.665125
  C      -1.169632     -4.615062      7.035970
  C      -2.675823     -4.753150      6.758981
  C      -3.417233     -5.433049      7.924028
  N      -4.846055     -5.494739      7.590413
  C      -5.618174     -6.437891      8.323229
  C      -5.792012     -7.753140      7.847625
  C      -6.628972     -8.639777      8.525650
  C      -7.284572     -8.243350      9.693030
  C      -7.097272     -6.936372     10.185754
  S      -7.912986     -6.340837     11.644222
  C      -6.268726     -6.038333      9.498935
  H      -2.060951     -0.168467     -0.055472
  H      -2.678868      0.025003      1.601359
  H      -3.809429     -0.199854      0.251214
  H      -1.734011     -2.278996      1.215289
  H      -2.882201     -2.535156     -0.108374
  H      -3.731228     -1.873556      2.745441
  H      -5.280842     -2.542123      0.273867
  H      -5.699863     -3.501114      1.721175
  H      -6.056221     -1.369563      2.896752
  H      -6.253268     -1.147831     -0.803460
  H      -6.814370      0.968980     -1.912474
  H      -7.217360      3.055388     -0.620613
  H      -7.187669      4.405443      1.207108
  H      -6.454047      0.880435      3.014410
  H      -9.555739     -6.738450      6.924823
  H      -9.654045     -5.074206      6.307616
  H      -8.367708     -5.523998      7.451325
  H      -8.633712     -6.671421      4.590212
  H      -7.370008     -7.087409      5.783635
  H      -6.692848     -4.720931      5.899499
  H      -9.010550     -4.236248      4.233645
  H      -7.559414     -3.679460      3.389298
  H      -7.005922     -2.719141      5.774121
  H      -9.870602     -2.288260      3.474351
  H     -10.682061     -0.019927      2.854207
  H      -9.681501      2.014702      3.886177
  H      -8.132270      3.185287      5.205163
  H      -6.978504     -0.517476      6.157315
  H      -0.525167     -6.700825      7.067794
  H      -0.838257     -6.000881      8.654110
  H       0.606175     -5.547368      7.783965
  H      -1.043911     -3.747510      7.704121
  H      -0.689198     -4.338488      6.098662
  H      -3.070434     -3.733517      6.702621
  H      -3.005562     -6.440042      8.116758
  H      -3.263017     -4.842135      8.836982
  H      -4.870594     -5.751773      6.592148
  H      -5.276307     -8.070911      6.935354
  H      -6.773027     -9.656406      8.140107
  H      -7.943317     -8.941856     10.213052
  H      -8.575561     -7.488173     11.917095
  H      -6.151272     -5.007248      9.845933
  N      -4.627045     -3.040846      4.866248
  N      -4.921812     -2.005113      5.486751
  H      -4.746279     -1.148269      4.946564
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.620777237491
  N      -3.428367     -3.889661      2.425840
  C      -3.011455     -4.859575      1.415089
  C      -2.666355     -6.175543      2.099634
  N      -3.727421     -6.515071      3.074951
  C      -4.991960     -6.939896      2.427701
  C      -6.170704     -6.748931      3.379171
  N      -6.027015     -5.493963      4.122985
  Mo     -4.259715     -4.598085      4.111751
  N      -3.030168     -5.374885      5.469554
  C      -2.428877     -6.678169      5.172222
  C      -3.271230     -7.432623      4.144857
  H      -2.370408     -7.308336      6.077949
  H      -1.387786     -6.565037      4.813253
  H      -4.171241     -7.823080      4.637950
  H      -2.716763     -8.288649      3.719471
  H      -7.094061     -6.752769      2.769844
  H      -6.254823     -7.619821      4.058443
  H      -5.129487     -6.296612      1.548008
  H      -4.928078     -7.987274      2.078002
  H      -2.116868     -4.513244      0.868213
  H      -3.792647     -5.016781      0.641158
  H      -1.735329     -6.051341      2.670632
  H      -2.517770     -6.991986      1.369538
  C      -2.844365     -0.489905      0.703287
  C      -2.761033     -2.004676      0.897278
  C      -3.781778     -2.554527      1.910436
  C      -5.266000     -2.536894      1.388440
  N      -6.057725     -1.433350      1.892240
  C      -6.316353     -0.267882      1.192135
  C      -6.390522     -0.226856     -0.219006
  C      -6.671678      0.972144     -0.874008
  C      -6.882761      2.152155     -0.174957
  C      -6.808414      2.117190      1.230481
  S      -7.033014      3.575802      2.205797
  C      -6.528180      0.926180      1.905503
  C      -8.961036     -5.877942      6.620615
  C      -8.040825     -6.272267      5.463985
  C      -7.160427     -5.100055      4.992557
  C      -7.981323     -3.940618      4.377762
  N      -7.931978     -2.785999      5.260062
  C      -8.392486     -1.545949      4.847386
  C      -9.416133     -1.403357      3.881724
  C      -9.867195     -0.126924      3.525227
  C      -9.332361      1.023410      4.105416
  C      -8.303114      0.873042      5.054549
  S      -7.541098      2.263897      5.853494
  C      -7.818848     -0.391355      5.404106
  C      -0.378288     -5.773570      7.617280
  C      -1.164531     -4.596608      7.019230
  C      -2.683931     -4.768468      6.765084
  C      -3.406607     -5.477032      7.930934
  N      -4.842207     -5.538377      7.608498
  C      -5.607513     -6.485489      8.343537
  C      -5.791211     -7.798103      7.861818
  C      -6.622323     -8.687825      8.543511
  C      -7.261058     -8.297214      9.720787
  C      -7.064262     -6.993362     10.219937
  S      -7.859391     -6.405708     11.691795
  C      -6.243016     -6.092262      9.528231
  H      -2.062217     -0.137795      0.008638
  H      -2.703475      0.035387      1.663238
  H      -3.817098     -0.177829      0.291045
  H      -1.752582     -2.263735      1.264280
  H      -2.884775     -2.510774     -0.077132
  H      -3.757869     -1.878051      2.781850
  H      -5.294143     -2.519419      0.290636
  H      -5.729519     -3.483941      1.731223
  H      -6.076224     -1.345156      2.909461
  H      -6.246284     -1.130410     -0.803008
  H      -6.730782      0.986119     -1.966031
  H      -7.101187      3.080364     -0.705896
  H      -7.146681      4.430569      1.158757
  H      -6.454062      0.910466      2.998752
  H      -9.550488     -6.740893      6.960830
  H      -9.661953     -5.077538      6.335804
  H      -8.371232     -5.518079      7.477434
  H      -8.630011     -6.679204      4.624908
  H      -7.359973     -7.076713      5.817026
  H      -6.708799     -4.696715      5.912919
  H      -9.031903     -4.253365      4.239291
  H      -7.583387     -3.694765      3.371006
  H      -7.039137     -2.706237      5.747684
  H      -9.853802     -2.286404      3.414621
  H     -10.658186     -0.023823      2.773079
  H      -9.690992      2.015678      3.813796
  H      -8.185217      3.203847      5.140138
  H      -7.030574     -0.490388      6.136179
  H      -0.424199     -6.681479      7.001775
  H      -0.743185     -6.036375      8.623060
  H       0.683928     -5.500570      7.713813
  H      -1.057961     -3.737732      7.701928
  H      -0.704363     -4.277966      6.066518
  H      -3.106357     -3.751831      6.719019
  H      -2.983614     -6.489604      8.103347
  H      -3.246374     -4.898254      8.855350
  H      -4.878180     -5.786783      6.611062
  H      -5.286525     -8.111918      6.943174
  H      -6.773999     -9.701721      8.153264
  H      -7.913994     -8.998031     10.243880
  H      -8.523684     -7.551971     11.962215
  H      -6.120283     -5.062256      9.879257
  N      -4.642765     -3.035492      4.908684
  N      -4.935778     -1.994156      5.543565
  H      -4.765240     -1.143955      4.988240
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.618965695654
  N      -3.412368     -3.899150      2.432105
  C      -3.000661     -4.875748      1.431212
  C      -2.669423     -6.189236      2.117129
  N      -3.729340     -6.516802      3.093210
  C      -4.997074     -6.939611      2.456432
  C      -6.169595     -6.735883      3.407033
  N      -6.020579     -5.476734      4.133792
  Mo     -4.243031     -4.598940      4.121369
  N      -3.027185     -5.378085      5.484735
  C      -2.430529     -6.680737      5.187925
  C      -3.276843     -7.432524      4.163240
  H      -2.374149     -7.312887      6.091554
  H      -1.388118     -6.569576      4.827680
  H      -4.181135     -7.816448      4.659451
  H      -2.726784     -8.294318      3.738812
  H      -7.094308     -6.744122      2.800479
  H      -6.254639     -7.598355      4.095270
  H      -5.133575     -6.304767      1.571794
  H      -4.940757     -7.990150      2.117659
  H      -2.101345     -4.539546      0.886830
  H      -3.781580     -5.030143      0.656926
  H      -1.735684     -6.069371      2.686916
  H      -2.528953     -7.010462      1.390190
  C      -2.816746     -0.537293      0.665301
  C      -2.726318     -2.041615      0.891608
  C      -3.753375     -2.566230      1.904605
  C      -5.236204     -2.535861      1.372881
  N      -6.032213     -1.418332      1.851422
  C      -6.297907     -0.253503      1.150072
  C      -6.374917     -0.215471     -0.259455
  C      -6.702168      0.979324     -0.897260
  C      -6.970845      2.158385     -0.174326
  C      -6.885696      2.125584      1.225609
  S      -7.197789      3.571553      2.239291
  C      -6.545300      0.940519      1.874453
  C      -8.959618     -5.822742      6.612438
  C      -8.037054     -6.239071      5.472013
  C      -7.157641     -5.072512      4.994749
  C      -7.986856     -3.908286      4.373663
  N      -7.931718     -2.737742      5.247326
  C      -8.400739     -1.499834      4.838573
  C      -9.416565     -1.352360      3.890290
  C      -9.851297     -0.081303      3.555185
  C      -9.301481      1.064730      4.125208
  C      -8.279994      0.917544      5.054913
  S      -7.481822      2.314730      5.821142
  C      -7.822367     -0.345271      5.397627
  C      -0.409807     -5.778690      7.655480
  C      -1.196335     -4.598021      7.060414
  C      -2.704204     -4.772241      6.782771
  C      -3.444396     -5.486005      7.925335
  N      -4.871517     -5.566484      7.586888
  C      -5.614536     -6.530866      8.316281
  C      -5.755981     -7.837864      7.849348
  C      -6.550970     -8.742903      8.546249
  C      -7.198034     -8.371232      9.720541
  C      -7.049921     -7.073602     10.198669
  S      -7.862196     -6.506289     11.666218
  C      -6.259296     -6.158002      9.496248
  H      -2.038707     -0.204813     -0.033388
  H      -2.681488      0.009999      1.605577
  H      -3.787266     -0.236592      0.250881
  H      -1.720097     -2.293048      1.266035
  H      -2.843155     -2.566455     -0.067372
  H      -3.725995     -1.883761      2.766587
  H      -5.254154     -2.528240      0.280581
  H      -5.704350     -3.473937      1.715456
  H      -6.055271     -1.315674      2.856453
  H      -6.201619     -1.119144     -0.854349
  H      -6.764998      0.992983     -1.988811
  H      -7.239087      3.081669     -0.686589
  H      -7.438798      4.413268      1.255093
  H      -6.476262      0.921858      2.962332
  H      -9.561776     -6.675761      6.956122
  H      -9.648720     -5.021742      6.310635
  H      -8.375451     -5.456583      7.466822
  H      -8.620897     -6.653165      4.636429
  H      -7.369505     -7.039697      5.838338
  H      -6.702919     -4.663966      5.909487
  H      -9.038496     -4.215812      4.235501
  H      -7.579702     -3.669354      3.364858
  H      -7.034112     -2.640425      5.727625
  H      -9.859443     -2.226470      3.422699
  H     -10.635189      0.025207      2.820105
  H      -9.641761      2.052624      3.842457
  H      -8.052766      3.285558      5.047856
  H      -7.024527     -0.447448      6.112285
  H      -0.442028     -6.681958      7.029190
  H      -0.781600     -6.056311      8.658851
  H       0.650724     -5.499928      7.765924
  H      -1.102684     -3.741652      7.749147
  H      -0.727046     -4.273934      6.114997
  H      -3.123975     -3.760820      6.735161
  H      -3.021316     -6.496364      8.090438
  H      -3.303301     -4.916568      8.856740
  H      -4.891016     -5.806980      6.598178
  H      -5.239890     -8.134387      6.938376
  H      -6.663792     -9.751755      8.174062
  H      -7.819903     -9.082716     10.258006
  H      -8.514623     -7.658858     11.939453
  H      -6.170135     -5.132083      9.836869
  N      -4.613601     -3.044061      4.898407
  N      -4.897218     -1.988703      5.514976
  H      -4.737245     -1.122130      4.958050
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.622104394913
  N      -3.437599     -3.885263      2.439607
  C      -3.030377     -4.849065      1.423398
  C      -2.683962     -6.168127      2.095320
  N      -3.732414     -6.511390      3.079134
  C      -5.003516     -6.930724      2.446083
  C      -6.170194     -6.738061      3.409000
  N      -6.018309     -5.483634      4.146709
  Mo     -4.248404     -4.601619      4.130294
  N      -3.012961     -5.394100      5.471605
  C      -2.412480     -6.690129      5.157114
  C      -3.265838     -7.436031      4.135704
  H      -2.340502     -7.328778      6.055335
  H      -1.376118     -6.569419      4.785597
  H      -4.161672     -7.827752      4.637523
  H      -2.717312     -8.290183      3.697638
  H      -7.100558     -6.742567      2.810654
  H      -6.247422     -7.605665      4.092370
  H      -5.147485     -6.284726      1.569410
  H      -4.946937     -7.977508      2.094173
  H      -2.137118     -4.502818      0.874711
  H      -3.816362     -4.998393      0.653556
  H      -1.745849     -6.049778      2.656370
  H      -2.546587     -6.980706      1.358754
  C      -2.871231     -0.483032      0.736242
  C      -2.760839     -1.990168      0.932747
  C      -3.780589     -2.544730      1.936537
  C      -5.257568     -2.511487      1.403210
  N      -6.043587     -1.397064      1.894305
  C      -6.304737     -0.236831      1.184864
  C      -6.382159     -0.207147     -0.223807
  C      -6.678628      0.986755     -0.880794
  C      -6.909776      2.172234     -0.181893
  C      -6.830475      2.147261      1.219266
  S      -7.091691      3.608732      2.199730
  C      -6.527767      0.962517      1.891542
  C      -8.945998     -5.816911      6.644076
  C      -8.025774     -6.239704      5.504349
  C      -7.153140     -5.074822      5.005264
  C      -7.983087     -3.933680      4.357082
  N      -7.931553     -2.749725      5.207715
  C      -8.403633     -1.521575      4.777702
  C      -9.419534     -1.396402      3.813139
  C      -9.877194     -0.133492      3.458896
  C      -9.355273      1.021900      4.033628
  C      -8.334067      0.891458      4.979434
  S      -7.581351      2.291942      5.767386
  C      -7.846064     -0.359150      5.331690
  C      -0.390207     -5.817268      7.631543
  C      -1.165734     -4.633399      7.045605
  C      -2.676687     -4.804121      6.776777
  C      -3.402893     -5.528714      7.924236
  N      -4.838777     -5.588389      7.605251
  C      -5.600473     -6.535235      8.342033
  C      -5.800218     -7.842840      7.860174
  C      -6.620821     -8.732025      8.558223
  C      -7.229964     -8.346345      9.752753
  C      -7.014667     -7.048216     10.252557
  S      -7.766105     -6.466820     11.750515
  C      -6.207153     -6.147301      9.543306
  H      -2.099174     -0.126327      0.043343
  H      -2.744870      0.050646      1.689635
  H      -3.842686     -0.191621      0.326194
  H      -1.754880     -2.233712      1.302834
  H      -2.870331     -2.500517     -0.038608
  H      -3.757657     -1.877700      2.814748
  H      -5.276370     -2.496436      0.306474
  H      -5.726353     -3.455099      1.737298
  H      -6.062572     -1.297168      2.903114
  H      -6.230060     -1.115589     -0.805247
  H      -6.741395      0.992798     -1.970602
  H      -7.148028      3.095694     -0.710790
  H      -7.202917      4.456517      1.137559
  H      -6.454724      0.953035      2.978136
  H      -9.539339     -6.668713      7.004001
  H      -9.641549     -5.025537      6.336862
  H      -8.357877     -5.436158      7.489250
  H      -8.610222     -6.671454      4.677421
  H      -7.344257     -7.028232      5.878009
  H      -6.701212     -4.645635      5.913374
  H      -9.034227     -4.252991      4.228882
  H      -7.583291     -3.714385      3.343359
  H      -7.031542     -2.647364      5.691523
  H      -9.845494     -2.282096      3.347279
  H     -10.661106     -0.043534      2.709507
  H      -9.717776      2.001882      3.742157
  H      -8.132754      3.254532      4.958863
  H      -7.063100     -0.442926      6.066449
  H      -0.428511     -6.714861      6.998489
  H      -0.766387     -6.094230      8.626408
  H       0.667627     -5.547669      7.747875
  H      -1.065453     -3.783141      7.741213
  H      -0.699054     -4.306408      6.102924
  H      -3.100268     -3.792199      6.739737
  H      -2.985244     -6.543092      8.076643
  H      -3.240839     -4.967937      8.858828
  H      -4.878188     -5.827312      6.608715
  H      -5.313292     -8.152957      6.931779
  H      -6.785665     -9.742262      8.169552
  H      -7.871378     -9.047638     10.290795
  H      -8.480316     -7.604799     12.004700
  H      -6.070214     -5.121138      9.896375
  N      -4.617689     -3.053980      4.942684
  N      -4.901867     -2.020304      5.592784
  H      -4.754748     -1.160738      5.034175
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.621136627741
  N      -3.458715     -3.875461      2.440519
  C      -3.050199     -4.839002      1.416703
  C      -2.705653     -6.164287      2.085416
  N      -3.755172     -6.508184      3.074978
  C      -5.032662     -6.924499      2.441745
  C      -6.198478     -6.730437      3.408411
  N      -6.041911     -5.472342      4.149476
  Mo     -4.263206     -4.594783      4.136131
  N      -3.029198     -5.395703      5.477895
  C      -2.425897     -6.694295      5.154780
  C      -3.284169     -7.438756      4.131268
  H      -2.349297     -7.337316      6.049741
  H      -1.390946     -6.570902      4.780013
  H      -4.178049     -7.830243      4.634758
  H      -2.738097     -8.292622      3.690103
  H      -7.130701     -6.735131      2.812574
  H      -6.273664     -7.600083      4.091234
  H      -5.177052     -6.276270      1.566909
  H      -4.979835     -7.970954      2.087300
  H      -2.155643     -4.492200      0.870000
  H      -3.836129     -4.984255      0.644503
  H      -1.765569     -6.050228      2.644142
  H      -2.572528     -6.975382      1.346208
  C      -2.805288     -0.445044      0.771625
  C      -2.734558     -1.968505      0.962032
  C      -3.786555     -2.526022      1.942547
  C      -5.260425     -2.483243      1.391133
  N      -6.044327     -1.365625      1.871739
  C      -6.304386     -0.218850      1.147496
  C      -6.377619     -0.211797     -0.264331
  C      -6.662650      0.970593     -0.944988
  C      -6.879057      2.166019     -0.272959
  C      -6.807262      2.164559      1.131836
  S      -7.041165      3.647852      2.072069
  C      -6.524320      0.991151      1.835287
  C      -8.951203     -5.811985      6.678679
  C      -8.050683     -6.224225      5.513141
  C      -7.172346     -5.062787      5.016371
  C      -7.989224     -3.913311      4.387640
  N      -7.909843     -2.741586      5.239331
  C      -8.383700     -1.516409      4.796686
  C      -9.416276     -1.407588      3.823120
  C      -9.893834     -0.141725      3.443062
  C      -9.375773      1.030355      4.006314
  C      -8.330179      0.912718      4.956901
  S      -7.581026      2.320125      5.739732
  C      -7.821845     -0.341118      5.331948
  C      -0.397916     -5.806794      7.639889
  C      -1.186121     -4.626176      7.063717
  C      -2.698623     -4.811663      6.791500
  C      -3.417059     -5.553495      7.935412
  N      -4.854801     -5.621427      7.618741
  C      -5.601606     -6.579488      8.354538
  C      -5.804638     -7.879722      7.857786
  C      -6.601754     -8.780503      8.560748
  C      -7.183953     -8.414838      9.774560
  C      -6.970752     -7.123250     10.284822
  S      -7.688955     -6.566711     11.806588
  C      -6.187228     -6.210375      9.571370
  H      -1.998016     -0.086967      0.103097
  H      -2.691117      0.074427      1.741805
  H      -3.768414     -0.123826      0.325026
  H      -1.734541     -2.235010      1.362427
  H      -2.831544     -2.468391     -0.021157
  H      -3.769695     -1.866914      2.827607
  H      -5.268333     -2.465866      0.292558
  H      -5.740425     -3.428555      1.719309
  H      -6.075578     -1.258239      2.890413
  H      -6.230573     -1.128981     -0.829750
  H      -6.719635      0.958028     -2.036546
  H      -7.099402      3.081414     -0.824431
  H      -7.217690      4.470585      1.030259
  H      -6.459634      1.002851      2.932342
  H      -9.548429     -6.664957      7.031077
  H      -9.645672     -5.003412      6.399069
  H      -8.343574     -5.455365      7.528042
  H      -8.653134     -6.640388      4.685750
  H      -7.367301     -7.025661      5.865197
  H      -6.708868     -4.645726      5.925977
  H      -9.040923     -4.209621      4.264708
  H      -7.596598     -3.701460      3.377922
  H      -7.007718     -2.650844      5.714149
  H      -9.841288     -2.308239      3.369052
  H     -10.693572     -0.066345      2.684844
  H      -9.755760      2.015108      3.696799
  H      -8.238295      3.237887      5.038799
  H      -7.026563     -0.410234      6.068282
  H      -0.425466     -6.696820      6.998395
  H      -0.774882     -6.097658      8.629426
  H       0.657906     -5.526817      7.761651
  H      -1.095367     -3.782958      7.767942
  H      -0.720750     -4.283455      6.125334
  H      -3.134283     -3.802759      6.761323
  H      -2.989077     -6.567037      8.076475
  H      -3.258162     -5.002945      8.875101
  H      -4.898822     -5.850308      6.615015
  H      -5.333906     -8.174145      6.915962
  H      -6.767745     -9.785276      8.162098
  H      -7.804985     -9.125029     10.317932
  H      -8.321875     -7.708126     12.094610
  H      -6.049024     -5.189469      9.935791
  N      -4.628574     -3.038246      4.943719
  N      -4.907134     -1.996585      5.583638
  H      -4.762484     -1.142421      5.022119
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.623752000254
  N      -3.467744     -3.878173      2.451275
  C      -3.058205     -4.838504      1.429110
  C      -2.709641     -6.162514      2.094960
  N      -3.753443     -6.505683      3.087115
  C      -5.032829     -6.917351      2.458878
  C      -6.194908     -6.722538      3.428326
  N      -6.035974     -5.465468      4.165101
  Mo     -4.256442     -4.596456      4.153371
  N      -3.026459     -5.402541      5.492320
  C      -2.421621     -6.696916      5.160621
  C      -3.282772     -7.438368      4.138880
  H      -2.339742     -7.344056      6.051795
  H      -1.388737     -6.569059      4.781338
  H      -4.177084     -7.827809      4.645223
  H      -2.739873     -8.293567      3.695712
  H      -7.128297     -6.726608      2.835079
  H      -6.269255     -7.591260      4.111766
  H      -5.179640     -6.266235      1.586820
  H      -4.983592     -7.962702      2.101648
  H      -2.165973     -4.487670      0.881733
  H      -3.845146     -4.985444      0.658831
  H      -1.766422     -6.048809      2.648324
  H      -2.580956     -6.973103      1.354496
  C      -2.811331     -0.471424      0.772068
  C      -2.721296     -1.979761      0.982347
  C      -3.781599     -2.527793      1.952858
  C      -5.247392     -2.468508      1.383988
  N      -6.022322     -1.338163      1.856438
  C      -6.296067     -0.194986      1.129057
  C      -6.371123     -0.188725     -0.279278
  C      -6.681369      0.990533     -0.953282
  C      -6.927430      2.184732     -0.274137
  C      -6.852229      2.183521      1.126778
  S      -7.126381      3.659522      2.080491
  C      -6.537637      1.014162      1.818378
  C      -8.939573     -5.792284      6.696434
  C      -8.044016     -6.210208      5.530329
  C      -7.167438     -5.049586      5.026014
  C      -7.990857     -3.903245      4.383889
  N      -7.916074     -2.712063      5.216085
  C      -8.393901     -1.491372      4.773005
  C      -9.410408     -1.386619      3.800898
  C      -9.874823     -0.126769      3.416264
  C      -9.359918      1.045718      3.971815
  C      -8.335614      0.935812      4.924259
  S      -7.593650      2.362210      5.688463
  C      -7.840648     -0.313041      5.305218
  C      -0.375090     -5.809201      7.627095
  C      -1.190237     -4.627506      7.076953
  C      -2.700820     -4.830623      6.808115
  C      -3.409393     -5.597055      7.937578
  N      -4.844079     -5.669307      7.625224
  C      -5.588807     -6.624857      8.364466
  C      -5.812375     -7.916494      7.860313
  C      -6.617438     -8.812894      8.562319
  C      -7.188057     -8.450871      9.781167
  C      -6.951210     -7.168485     10.300486
  S      -7.656287     -6.616016     11.829187
  C      -6.156674     -6.260086      9.589832
  H      -2.007032     -0.122290      0.107342
  H      -2.717585      0.064440      1.727326
  H      -3.767432     -0.173874      0.320100
  H      -1.727940     -2.230631      1.391625
  H      -2.800322     -2.491575      0.009509
  H      -3.771391     -1.869825      2.836194
  H      -5.237135     -2.448389      0.287339
  H      -5.743569     -3.404748      1.703809
  H      -6.054649     -1.225207      2.865879
  H      -6.208018     -1.104847     -0.847179
  H      -6.740742      0.977027     -2.042287
  H      -7.172939      3.096686     -0.817737
  H      -7.259539      4.486553      1.007466
  H      -6.468390      1.025875      2.908615
  H      -9.542910     -6.641123      7.049492
  H      -9.627366     -4.978680      6.416699
  H      -8.330618     -5.439916      7.542635
  H      -8.648782     -6.628365      4.708297
  H      -7.359392     -7.011905      5.882517
  H      -6.707075     -4.625042      5.932372
  H      -9.047085     -4.206708      4.273158
  H      -7.601805     -3.701995      3.363682
  H      -7.018402     -2.614567      5.693831
  H      -9.829617     -2.285542      3.349058
  H     -10.658519     -0.054746      2.659016
  H      -9.727217      2.025634      3.657237
  H      -8.222755      3.279519      4.934830
  H      -7.054873     -0.378524      6.042065
  H      -0.387934     -6.687393      6.966952
  H      -0.741519     -6.130174      8.616952
  H       0.678401     -5.511506      7.747337
  H      -1.110743     -3.794659      7.795491
  H      -0.735602     -4.259781      6.139297
  H      -3.150376     -3.826874      6.793665
  H      -2.975463     -6.608679      8.059453
  H      -3.251683     -5.062609      8.886011
  H      -4.897578     -5.896675      6.627080
  H      -5.351964     -8.207593      6.913774
  H      -6.798943     -9.810361      8.158679
  H      -7.817961     -9.157383     10.322275
  H      -8.348979     -7.748704     12.091247
  H      -6.003333     -5.244964      9.960278
  N      -4.624758     -3.042968      4.962158
  N      -4.901386     -1.994846      5.593797
  H      -4.765396     -1.148479      5.018873
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.622911965207
  N      -3.487799     -3.871899      2.454925
  C      -3.090629     -4.826093      1.426192
  C      -2.733526     -6.150981      2.080213
  N      -3.761773     -6.503190      3.081125
  C      -5.044554     -6.914845      2.467072
  C      -6.195158     -6.721597      3.447865
  N      -6.030202     -5.467202      4.182514
  Mo     -4.254668     -4.600995      4.158437
  N      -3.009957     -5.414748      5.477092
  C      -2.405550     -6.700748      5.133769
  C      -3.274986     -7.437787      4.119570
  H      -2.311118     -7.351091      6.020784
  H      -1.378153     -6.565687      4.743147
  H      -4.161246     -7.833614      4.634734
  H      -2.734263     -8.287161      3.663095
  H      -7.135495     -6.725218      2.865009
  H      -6.262191     -7.588283      4.133565
  H      -5.199361     -6.262565      1.596871
  H      -4.997645     -7.959716      2.108567
  H      -2.203056     -4.474602      0.872376
  H      -3.884669     -4.968048      0.663592
  H      -1.784280     -6.038702      2.623468
  H      -2.612267     -6.956845      1.333558
  C      -2.871264     -0.435400      0.829285
  C      -2.759879     -1.948290      1.009070
  C      -3.805046     -2.518579      1.974260
  C      -5.262049     -2.456188      1.402712
  N      -6.034211     -1.324768      1.870207
  C      -6.293710     -0.181051      1.135198
  C      -6.354109     -0.178011     -0.278630
  C      -6.634578      1.003473     -0.966804
  C      -6.865411      2.202232     -0.296231
  C      -6.806613      2.202937      1.110352
  S      -7.065195      3.681704      2.056017
  C      -6.520732      1.031552      1.814347
  C      -8.925760     -5.760228      6.712864
  C      -8.027708     -6.199989      5.562309
  C      -7.163329     -5.042804      5.034932
  C      -7.999772     -3.918879      4.362298
  N      -7.928366     -2.707331      5.171345
  C      -8.407063     -1.493945      4.712718
  C      -9.403665     -1.391561      3.726480
  C      -9.867793     -0.139100      3.345838
  C      -9.373716      1.027788      3.914710
  C      -8.370934      0.919899      4.880065
  S      -7.659307      2.333785      5.668526
  C      -7.874131     -0.318615      5.259644
  C      -0.417314     -5.838197      7.655886
  C      -1.185150     -4.662462      7.081881
  C      -2.686663     -4.849246      6.797026
  C      -3.401866     -5.610568      7.924465
  N      -4.840440     -5.688421      7.614730
  C      -5.581540     -6.641886      8.361565
  C      -5.824585     -7.935596      7.860027
  C      -6.620376     -8.830502      8.579275
  C      -7.157776     -8.466880      9.814871
  C      -6.896990     -7.183876     10.334206
  S      -7.550163     -6.631431     11.888609
  C      -6.119258     -6.275265      9.603001
  H      -2.078681     -0.063056      0.167944
  H      -2.781450      0.088160      1.795695
  H      -3.828806     -0.145360      0.386007
  H      -1.765734     -2.194474      1.406938
  H      -2.840652     -2.446448      0.026642
  H      -3.797978     -1.873103      2.869490
  H      -5.250101     -2.440506      0.306621
  H      -5.752974     -3.392018      1.715330
  H      -6.070442     -1.209382      2.878265
  H      -6.202857     -1.096846     -0.840864
  H      -6.680459      0.988416     -2.061674
  H      -7.086889      3.115952     -0.851278
  H      -7.266113      4.501879      1.030758
  H      -6.466819      1.042776      2.905013
  H      -9.524235     -6.601873      7.087030
  H      -9.615821     -4.961481      6.411084
  H      -8.319722     -5.382564      7.547385
  H      -8.625194     -6.642526      4.750555
  H      -7.337840     -6.982588      5.932703
  H      -6.706318     -4.592932      5.931044
  H      -9.054853     -4.234920      4.257756
  H      -7.611482     -3.736675      3.336561
  H      -7.024528     -2.592180      5.652370
  H      -9.807332     -2.284521      3.261569
  H     -10.635625     -0.066718      2.579594
  H      -9.743913      1.998597      3.604350
  H      -8.195073      3.283892      4.819301
  H      -7.109804     -0.380561      6.018800
  H      -0.441489     -6.721367      7.006390
  H      -0.805939     -6.130337      8.628768
  H       0.630706     -5.562278      7.800509
  H      -1.096215     -3.823806      7.790598
  H      -0.715422     -4.323001      6.156190
  H      -3.126017     -3.846355      6.777271
  H      -2.969980     -6.624373      8.048785
  H      -3.242221     -5.072442      8.874228
  H      -4.892870     -5.912643      6.616408
  H      -5.387280     -8.230305      6.901752
  H      -6.821054     -9.829771      8.176158
  H      -7.777597     -9.174231     10.370345
  H      -8.242691     -7.764558     12.165707
  H      -5.948979     -5.259555      9.973031
  N      -4.609693     -3.063415      4.983144
  N      -4.880835     -2.027792      5.639595
  H      -4.758358     -1.164381      5.071583
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.625025863202
  N      -3.499700     -3.869853      2.465629
  C      -3.105530     -4.823071      1.433417
  C      -2.752074     -6.151245      2.083525
  N      -3.777566     -6.501374      3.089895
  C      -5.066408     -6.909181      2.481981
  C      -6.212537     -6.711345      3.467259
  N      -6.040035     -5.455284      4.199279
  Mo     -4.258614     -4.598505      4.173926
  N      -3.016130     -5.420941      5.488486
  C      -2.410970     -6.705657      5.135977
  C      -3.287113     -7.439920      4.124689
  H      -2.311207     -7.359595      6.019541
  H      -1.385937     -6.567697      4.739690
  H      -4.171678     -7.834000      4.644518
  H      -2.750958     -8.289990      3.664139
  H      -7.155502     -6.714147      2.889436
  H      -6.278497     -7.576819      4.154790
  H      -5.222713     -6.257056      1.613002
  H      -5.025547     -7.953924      2.124092
  H      -2.216835     -4.472919      0.880318
  H      -3.900724     -4.960504      0.670806
  H      -1.799562     -6.043767      2.622116
  H      -2.637852     -6.956312      1.334861
  C      -2.815923     -0.420961      0.862431
  C      -2.727416     -1.941513      1.046451
  C      -3.799811     -2.509550      1.989988
  C      -5.251696     -2.432021      1.398819
  N      -6.018162     -1.292962      1.855261
  C      -6.285044     -0.157686      1.114943
  C      -6.351890     -0.165419     -0.294338
  C      -6.651030      1.009544     -0.980741
  C      -6.895739      2.211333     -0.313069
  C      -6.829810      2.222338      1.088003
  S      -7.113082      3.705511      2.034360
  C      -6.524193      1.058201      1.790193
  C      -8.925667     -5.719899      6.741053
  C      -8.035015     -6.170271      5.591612
  C      -7.170769     -5.020275      5.050432
  C      -8.004465     -3.902425      4.370040
  N      -7.911977     -2.679564      5.156031
  C      -8.400054     -1.475389      4.679078
  C      -9.414841     -1.399001      3.701765
  C      -9.899055     -0.155715      3.307445
  C      -9.405637      1.028719      3.853034
  C      -8.381314      0.947548      4.806736
  S      -7.667037      2.381325      5.566546
  C      -7.866157     -0.282799      5.200097
  C      -0.376712     -5.850919      7.625605
  C      -1.194546     -4.662210      7.094955
  C      -2.701013     -4.868670      6.816283
  C      -3.408465     -5.656176      7.932488
  N      -4.847065     -5.734427      7.625452
  C      -5.581859     -6.692049      8.369735
  C      -5.833059     -7.977926      7.860971
  C      -6.613564     -8.877847      8.586821
  C      -7.129856     -8.527150      9.834277
  C      -6.865353     -7.251741     10.357234
  S      -7.492665     -6.714922     11.926316
  C      -6.100059     -6.338360      9.621895
  H      -1.997609     -0.051591      0.221533
  H      -2.742783      0.099009      1.834244
  H      -3.765368     -0.116267      0.388711
  H      -1.739482     -2.199908      1.470565
  H      -2.792612     -2.436876      0.060187
  H      -3.798292     -1.871506      2.889722
  H      -5.224952     -2.416616      0.303148
  H      -5.756813     -3.364643      1.705830
  H      -6.060985     -1.171084      2.865625
  H      -6.194478     -1.087945     -0.852894
  H      -6.705159      0.986053     -2.069661
  H      -7.135179      3.119586     -0.865106
  H      -7.250095      4.524562      0.966596
  H      -6.467421      1.078328      2.878993
  H      -9.529224     -6.555439      7.120600
  H      -9.610118     -4.919162      6.437968
  H      -8.314000     -5.341734      7.571435
  H      -8.637459     -6.619031      4.786612
  H      -7.345818     -6.950469      5.964496
  H      -6.708296     -4.562844      5.940072
  H      -9.061503     -4.208426      4.279596
  H      -7.623994     -3.742164      3.339839
  H      -7.003882     -2.560927      5.624218
  H      -9.819715     -2.306806      3.257045
  H     -10.682881     -0.105828      2.549544
  H      -9.791294      1.992834      3.533093
  H      -8.234392      3.304670      4.737487
  H      -7.085967     -0.323392      5.951240
  H      -0.377073     -6.713327      6.943126
  H      -0.750388     -6.197200      8.605199
  H       0.673485     -5.551766      7.763937
  H      -1.123228     -3.842424      7.830023
  H      -0.738079     -4.276821      6.165472
  H      -3.156209     -3.870318      6.811874
  H      -2.970683     -6.670028      8.036315
  H      -3.250522     -5.136951      8.891548
  H      -4.906173     -5.949205      6.624093
  H      -5.407863     -8.262783      6.895589
  H      -6.816669     -9.871105      8.181153
  H      -7.736176     -9.238189     10.395743
  H      -8.197146     -7.841395     12.197206
  H      -5.924665     -5.328296      9.997645
  N      -4.607300     -3.057219      4.996704
  N      -4.871680     -2.017598      5.647624
  H      -4.762809     -1.160305      5.076476
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.624948368446
  N      -3.514565     -3.851563      2.480790
  C      -3.111878     -4.800922      1.445436
  C      -2.757401     -6.134175      2.091263
  N      -3.784750     -6.487649      3.096929
  C      -5.075860     -6.888093      2.483759
  C      -6.223931     -6.691680      3.469638
  N      -6.050440     -5.436757      4.208581
  Mo     -4.264972     -4.585365      4.193400
  N      -3.026302     -5.417068      5.508010
  C      -2.417928     -6.703223      5.145419
  C      -3.296501     -7.434252      4.129414
  H      -2.315096     -7.362854      6.024707
  H      -1.393886     -6.561861      4.747581
  H      -4.181984     -7.827248      4.648479
  H      -2.762575     -8.285171      3.667363
  H      -7.166385     -6.690398      2.890769
  H      -6.290889     -7.561715      4.152819
  H      -5.230888     -6.228434      1.618746
  H      -5.037748     -7.931498      2.118080
  H      -2.223191     -4.444140      0.896328
  H      -3.904668     -4.937709      0.679216
  H      -1.804752     -6.029882      2.629485
  H      -2.643873     -6.935817      1.338932
  C      -2.803149     -0.446510      0.837625
  C      -2.700314     -1.940575      1.071641
  C      -3.797274     -2.488934      2.000426
  C      -5.242383     -2.398260      1.388904
  N      -6.004203     -1.248083      1.832250
  C      -6.286774     -0.129410      1.071393
  C      -6.360090     -0.164101     -0.339102
  C      -6.668608      0.993719     -1.052861
  C      -6.915987      2.205835     -0.413058
  C      -6.848071      2.244780      0.990811
  S      -7.129235      3.744711      1.899122
  C      -6.533895      1.098011      1.722927
  C      -8.921768     -5.735137      6.778492
  C      -8.045760     -6.162938      5.596483
  C      -7.179226     -5.006415      5.062612
  C      -8.008006     -3.877114      4.399876
  N      -7.901139     -2.660687      5.183440
  C      -8.389762     -1.456199      4.714171
  C      -9.400926     -1.386255      3.732360
  C      -9.876972     -0.138034      3.316706
  C      -9.377652      1.057937      3.849929
  C      -8.357096      0.983395      4.811907
  S      -7.632569      2.440360      5.553134
  C      -7.854645     -0.254879      5.226126
  C      -0.391870     -5.838007      7.648199
  C      -1.216740     -4.656673      7.131423
  C      -2.718557     -4.879493      6.844274
  C      -3.414464     -5.693014      7.944173
  N      -4.848282     -5.784380      7.638065
  C      -5.570918     -6.751069      8.380734
  C      -5.846598     -8.020460      7.846055
  C      -6.621982     -8.929417      8.564214
  C      -7.109453     -8.604456      9.828262
  C      -6.820603     -7.344867     10.376788
  S      -7.414533     -6.840726     11.967546
  C      -6.058115     -6.422406      9.650611
  H      -1.978079     -0.102384      0.202971
  H      -2.762055      0.103899      1.780462
  H      -3.739540     -0.172509      0.346688
  H      -1.723835     -2.176254      1.519507
  H      -2.731758     -2.459895      0.105231
  H      -3.807815     -1.848054      2.893623
  H      -5.197238     -2.384744      0.292117
  H      -5.765611     -3.325975      1.689522
  H      -6.047409     -1.112170      2.838051
  H      -6.197476     -1.095870     -0.879300
  H      -6.722491      0.947253     -2.144231
  H      -7.157947      3.100697     -0.988526
  H      -7.286524      4.539605      0.809343
  H      -6.470799      1.142782      2.815086
  H      -9.528915     -6.578460      7.141977
  H      -9.607671     -4.910037      6.509001
  H      -8.296118     -5.389385      7.617404
  H      -8.664288     -6.591079      4.788094
  H      -7.348602     -6.961469      5.942239
  H      -6.712724     -4.562354      5.955620
  H      -9.071157     -4.169267      4.324926
  H      -7.637000     -3.719565      3.362422
  H      -7.001373     -2.559432      5.642790
  H      -9.805399     -2.303954      3.294715
  H     -10.655809     -0.095133      2.551194
  H      -9.753056      2.029106      3.510528
  H      -8.264227      3.333208      4.787338
  H      -7.074763     -0.293032      5.975084
  H      -0.379440     -6.688708      6.954729
  H      -0.766984     -6.199882      8.614170
  H       0.650759     -5.526441      7.799643
  H      -1.155791     -3.846561      7.876593
  H      -0.763657     -4.255320      6.211947
  H      -3.188000     -3.884856      6.858245
  H      -2.964823     -6.700299      8.031516
  H      -3.263607     -5.188831      8.909480
  H      -4.915458     -5.992083      6.637170
  H      -5.445275     -8.284642      6.865370
  H      -6.843333     -9.909665      8.139205
  H      -7.713668     -9.322359     10.382738
  H      -8.134797     -7.961614     12.219513
  H      -5.865046     -5.423786     10.046579
  N      -4.620313     -3.032019      5.026069
  N      -4.884061     -1.983928      5.668482
  H      -4.765384     -1.146298      5.073920
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.626498061041
  N      -3.545282     -3.848499      2.486820
  C      -3.144089     -4.793765      1.445336
  C      -2.781432     -6.128293      2.084829
  N      -3.798726     -6.485025      3.100713
  C      -5.095468     -6.885344      2.498412
  C      -6.235989     -6.690492      3.493897
  N      -6.057595     -5.433424      4.227461
  Mo     -4.269576     -4.586271      4.207811
  N      -3.030201     -5.425538      5.515930
  C      -2.416979     -6.705667      5.139267
  C      -3.301557     -7.434112      4.127103
  H      -2.302539     -7.370351      6.013212
  H      -1.398115     -6.555636      4.732608
  H      -4.182669     -7.827942      4.652335
  H      -2.771158     -8.283416      3.659091
  H      -7.182122     -6.691654      2.922226
  H      -6.297055     -7.559380      4.178993
  H      -5.257789     -6.224860      1.636407
  H      -5.059911     -7.927399      2.131192
  H      -2.259208     -4.432408      0.893475
  H      -3.940381     -4.930596      0.682857
  H      -1.823192     -6.024262      2.613189
  H      -2.675274     -6.928002      1.329319
  C      -2.781883     -0.405966      0.912536
  C      -2.695303     -1.916896      1.119323
  C      -3.810574     -2.478358      2.018246
  C      -5.241035     -2.368491      1.378429
  N      -5.988630     -1.207453      1.812053
  C      -6.274518     -0.099727      1.040218
  C      -6.340942     -0.147210     -0.368818
  C      -6.658170      1.002674     -1.089944
  C      -6.921574      2.218808     -0.459646
  C      -6.857911      2.270155      0.940890
  S      -7.159372      3.776075      1.838673
  C      -6.533478      1.132127      1.679557
  C      -8.899745     -5.696983      6.826221
  C      -8.046951     -6.140953      5.637636
  C      -7.182138     -4.994336      5.083450
  C      -8.010247     -3.873527      4.407879
  N      -7.896837     -2.641882      5.168895
  C      -8.389435     -1.447403      4.684658
  C      -9.385425     -1.386419      3.688987
  C      -9.860961     -0.147191      3.256866
  C      -9.378012      1.047475      3.786660
  C      -8.374051      0.980934      4.762561
  S      -7.673317      2.439986      5.492668
  C      -7.868658     -0.246593      5.192461
  C      -0.373604     -5.840829      7.624241
  C      -1.228817     -4.657824      7.144895
  C      -2.728204     -4.903253      6.858347
  C      -3.409776     -5.748136      7.945204
  N      -4.843343     -5.848078      7.643898
  C      -5.565232     -6.809954      8.391861
  C      -5.883644     -8.067059      7.844305
  C      -6.660561     -8.970320      8.569116
  C      -7.106362     -8.652998      9.852123
  C      -6.775419     -7.405596     10.412145
  S      -7.315277     -6.910198     12.025638
  C      -6.012468     -6.488125      9.680189
  H      -1.937832     -0.046235      0.305432
  H      -2.758760      0.126526      1.876107
  H      -3.706872     -0.114957      0.395936
  H      -1.728430     -2.167765      1.587946
  H      -2.713369     -2.420270      0.137349
  H      -3.832257     -1.850891      2.923777
  H      -5.172085     -2.347327      0.282457
  H      -5.784781     -3.288808      1.663044
  H      -6.040687     -1.064650      2.816028
  H      -6.168886     -1.082541     -0.901118
  H      -6.707742      0.945993     -2.179081
  H      -7.171558      3.107263     -1.039853
  H      -7.320995      4.561199      0.746536
  H      -6.474465      1.187157      2.768743
  H      -9.515286     -6.527852      7.200358
  H      -9.574736     -4.867297      6.561007
  H      -8.257084     -5.356825      7.654526
  H      -8.679792     -6.574302      4.843371
  H      -7.348141     -6.936597      5.981071
  H      -6.709956     -4.541273      5.969238
  H      -9.072414     -4.163163      4.342197
  H      -7.645989     -3.738608      3.371514
  H      -6.994064     -2.530986      5.645175
  H      -9.777570     -2.302160      3.253249
  H     -10.628072     -0.110558      2.481497
  H      -9.755037      2.011182      3.436423
  H      -8.270911      3.330376      4.662606
  H      -7.097582     -0.275307      5.949167
  H      -0.341012     -6.670363      6.903136
  H      -0.740419     -6.243712      8.582350
  H       0.663423     -5.511618      7.782519
  H      -1.184876     -3.867067      7.913131
  H      -0.786776     -4.219099      6.232841
  H      -3.215790     -3.917419      6.889362
  H      -2.946628     -6.752536      8.010805
  H      -3.261880     -5.262855      8.920702
  H      -4.921699     -6.051818      6.641516
  H      -5.514185     -8.326578      6.848035
  H      -6.915381     -9.941336      8.134123
  H      -7.711547     -9.366872     10.411505
  H      -8.026449     -8.023552     12.291688
  H      -5.786761     -5.498592     10.086616
  N      -4.621903     -3.041949      5.032361
  N      -4.880420     -1.988807      5.662444
  H      -4.780803     -1.150271      5.067302
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.626294705381
  N      -3.563310     -3.853857      2.490557
  C      -3.187906     -4.797359      1.447879
  C      -2.825748     -6.129994      2.076241
  N      -3.822145     -6.487764      3.102384
  C      -5.122948     -6.887546      2.526092
  C      -6.242468     -6.685710      3.537095
  N      -6.052224     -5.430898      4.258102
  Mo     -4.267715     -4.593585      4.213010
  N      -3.010279     -5.439945      5.491302
  C      -2.405679     -6.710791      5.106102
  C      -3.306337     -7.434632      4.111817
  H      -2.277673     -7.373962      5.977410
  H      -1.394524     -6.558039      4.681787
  H      -4.177662     -7.831508      4.652749
  H      -2.783655     -8.280567      3.628052
  H      -7.199939     -6.687702      2.983105
  H      -6.293766     -7.545671      4.231600
  H      -5.296467     -6.231956      1.662692
  H      -5.094413     -7.931457      2.165617
  H      -2.306139     -4.446906      0.886120
  H      -3.994918     -4.923805      0.697320
  H      -1.859268     -6.031591      2.590960
  H      -2.734823     -6.927256      1.316353
  C      -2.813547     -0.366350      0.991804
  C      -2.725085     -1.895311      1.154909
  C      -3.828345     -2.478491      2.043973
  C      -5.248486     -2.358333      1.400661
  N      -5.991424     -1.191967      1.823850
  C      -6.256592     -0.077060      1.052306
  C      -6.318363     -0.119269     -0.358200
  C      -6.611054      1.039324     -1.075564
  C      -6.858703      2.257120     -0.437130
  C      -6.801355      2.300634      0.965388
  S      -7.094237      3.799382      1.881113
  C      -6.496527      1.154741      1.695407
  C      -8.881638     -5.649502      6.848098
  C      -8.013914     -6.127420      5.699010
  C      -7.177042     -4.983044      5.105898
  C      -8.035520     -3.905035      4.388396
  N      -7.911880     -2.637017      5.099077
  C      -8.417082     -1.456095      4.585912
  C      -9.423067     -1.411342      3.595576
  C      -9.910207     -0.181475      3.166268
  C      -9.430195      1.020027      3.684462
  C      -8.414934      0.971516      4.649894
  S      -7.706348      2.429620      5.373866
  C      -7.899391     -0.243385      5.083745
  C      -0.377710     -5.868523      7.626175
  C      -1.214375     -4.685036      7.133281
  C      -2.712803     -4.920391      6.834757
  C      -3.408342     -5.755418      7.923548
  N      -4.849196     -5.864971      7.620477
  C      -5.564407     -6.827872      8.372829
  C      -5.882370     -8.089731      7.846608
  C      -6.635766     -8.994453      8.599306
  C      -7.058591     -8.675285      9.888597
  C      -6.729911     -7.424401     10.426001
  S      -7.233412     -6.926972     12.051847
  C      -5.993403     -6.504782      9.665569
  H      -1.973794      0.016721      0.394777
  H      -2.785363      0.142572      1.975489
  H      -3.740209     -0.058733      0.480737
  H      -1.757141     -2.158960      1.613506
  H      -2.751667     -2.375969      0.157903
  H      -3.848482     -1.867669      2.964120
  H      -5.177373     -2.351352      0.307251
  H      -5.785868     -3.276450      1.682283
  H      -6.045355     -1.046761      2.827517
  H      -6.165030     -1.055578     -0.894432
  H      -6.659889      0.988989     -2.165375
  H      -7.094947      3.151494     -1.012585
  H      -7.221795      4.598860      0.797415
  H      -6.444568      1.200556      2.779446
  H      -9.484807     -6.470823      7.255710
  H      -9.562521     -4.855179      6.536071
  H      -8.253825     -5.256469      7.656812
  H      -8.625629     -6.608533      4.922709
  H      -7.309143     -6.883419      6.079716
  H      -6.709909     -4.485298      5.970953
  H      -9.100651     -4.214000      4.347664
  H      -7.683724     -3.805591      3.335741
  H      -6.994709     -2.496990      5.552494
  H      -9.817378     -2.331176      3.165967
  H     -10.686488     -0.156230      2.398977
  H      -9.818809      1.971796      3.335925
  H      -8.328036      3.314097      4.565428
  H      -7.125020     -0.257331      5.847484
  H      -0.347811     -6.697478      6.908069
  H      -0.756567     -6.264380      8.578256
  H       0.661737     -5.549296      7.797186
  H      -1.166485     -3.892869      7.896929
  H      -0.762404     -4.256981      6.225547
  H      -3.189147     -3.934876      6.850989
  H      -2.948571     -6.762948      7.997701
  H      -3.259640     -5.261021      8.899693
  H      -4.921258     -6.063948      6.619839
  H      -5.528129     -8.353949      6.849096
  H      -6.887842     -9.968905      8.183102
  H      -7.641278     -9.392395     10.471936
  H      -7.978618     -8.033446     12.330331
  H      -5.770033     -5.512446     10.056815
  N      -4.592563     -3.059208      5.057943
  N      -4.837467     -2.020482      5.726755
  H      -4.753208     -1.157860      5.148094
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.628063568822
  N      -3.581203     -3.828623      2.509844
  C      -3.196292     -4.767378      1.460147
  C      -2.832198     -6.106164      2.083072
  N      -3.830415     -6.470024      3.111753
  C      -5.135150     -6.866460      2.531485
  C      -6.257421     -6.668070      3.542825
  N      -6.066104     -5.413478      4.272274
  Mo     -4.275387     -4.577191      4.236536
  N      -3.021147     -5.433359      5.515223
  C      -2.409888     -6.703657      5.117127
  C      -3.312095     -7.424937      4.118749
  H      -2.275748     -7.373518      5.983124
  H      -1.401118     -6.543981      4.690389
  H      -4.181621     -7.823936      4.659372
  H      -2.790292     -8.268554      3.631887
  H      -7.213240     -6.667051      2.987418
  H      -6.309480     -7.533423      4.232078
  H      -5.307826     -6.205657      1.671879
  H      -5.108015     -7.908516      2.164939
  H      -2.314071     -4.409249      0.902690
  H      -4.000666     -4.892801      0.705635
  H      -1.865401     -6.010303      2.596612
  H      -2.741743     -6.899200      1.319042
  C      -2.779375     -0.364878      0.997977
  C      -2.694595     -1.880169      1.196260
  C      -3.828628     -2.450434      2.061477
  C      -5.237825     -2.318815      1.391666
  N      -5.974629     -1.142250      1.796449
  C      -6.253294     -0.046982      1.005963
  C      -6.320807     -0.115492     -0.403002
  C      -6.631220      1.025904     -1.139232
  C      -6.887345      2.251497     -0.525368
  C      -6.824505      2.321454      0.874945
  S      -7.126956      3.834467      1.759451
  C      -6.506212      1.193342      1.628496
  C      -8.878331     -5.648781      6.892445
  C      -8.030740     -6.113386      5.713485
  C      -7.193453     -4.967263      5.120550
  C      -8.048298     -3.883644      4.412143
  N      -7.902697     -2.617499      5.109516
  C      -8.404091     -1.440419      4.591565
  C      -9.410533     -1.407414      3.602689
  C      -9.896854     -0.181576      3.156700
  C      -9.412659      1.028249      3.658511
  C      -8.396842      0.991265      4.625434
  S      -7.687932      2.460729      5.328328
  C      -7.885730     -0.221542      5.075961
  C      -0.380114     -5.875469      7.622356
  C      -1.240947     -4.686483      7.176018
  C      -2.734272     -4.936875      6.871580
  C      -3.415494     -5.807519      7.938495
  N      -4.850313     -5.925632      7.635602
  C      -5.560972     -6.890106      8.386727
  C      -5.928065     -8.129801      7.831180
  C      -6.675224     -9.039365      8.580599
  C      -7.043495     -8.748343      9.894553
  C      -6.666000     -7.518568     10.460481
  S      -7.098404     -7.056844     12.116996
  C      -5.936199     -6.593331      9.704880
  H      -1.917360      0.002386      0.420199
  H      -2.785159      0.161752      1.964931
  H      -3.690426     -0.070422      0.453491
  H      -1.738411     -2.135613      1.685651
  H      -2.690705     -2.374468      0.210795
  H      -3.866262     -1.841219      2.977486
  H      -5.144297     -2.312780      0.299280
  H      -5.796406     -3.230591      1.664291
  H      -6.039256     -0.982616      2.802634
  H      -6.160735     -1.059531     -0.921917
  H      -6.685674      0.954038     -2.225637
  H      -7.134700      3.132256     -1.116857
  H      -7.290656      4.610053      0.666875
  H      -6.454757      1.261578      2.718645
  H      -9.486339     -6.473717      7.290194
  H      -9.557558     -4.831627      6.610423
  H      -8.233465     -5.285147      7.706234
  H      -8.660390     -6.579037      4.938258
  H      -7.319628     -6.885076      6.070922
  H      -6.722982     -4.475651      5.986686
  H      -9.115998     -4.173703      4.387413
  H      -7.707928     -3.799332      3.355085
  H      -6.991534     -2.491660      5.557557
  H      -9.805757     -2.334781      3.186143
  H     -10.673994     -0.167618      2.389917
  H      -9.799214      1.977948      3.297507
  H      -8.263494      3.346599      4.467902
  H      -7.109372     -0.229311      5.837919
  H      -0.330886     -6.675233      6.869428
  H      -0.753748     -6.317277      8.560128
  H       0.652092     -5.544220      7.806691
  H      -1.209304     -3.920382      7.969374
  H      -0.798168     -4.217063      6.281293
  H      -3.227482     -3.957960      6.914970
  H      -2.942581     -6.808322      7.986437
  H      -3.275191     -5.338163      8.924449
  H      -4.931861     -6.114794      6.631017
  H      -5.617474     -8.372970      6.811325
  H      -6.964681     -9.997452      8.141803
  H      -7.620193     -9.469803     10.474451
  H      -7.844224     -8.156339     12.389296
  H      -5.673408     -5.617589     10.120234
  N      -4.606325     -3.040993      5.079988
  N      -4.850645     -1.997710      5.733923
  H      -4.770535     -1.147923      5.147233
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.628658432594
  N      -3.610948     -3.817267      2.527030
  C      -3.230117     -4.750134      1.467220
  C      -2.859023     -6.094247      2.081206
  N      -3.851774     -6.462898      3.115664
  C      -5.162184     -6.851953      2.536378
  C      -6.280780     -6.658106      3.556295
  N      -6.080725     -5.407992      4.296204
  Mo     -4.289829     -4.573077      4.258956
  N      -3.032710     -5.442332      5.528951
  C      -2.422773     -6.713995      5.117032
  C      -3.331381     -7.427857      4.114853
  H      -2.285204     -7.390640      5.977829
  H      -1.415663     -6.552667      4.686348
  H      -4.200061     -7.827945      4.656075
  H      -2.814178     -8.271046      3.620784
  H      -7.240294     -6.649057      3.005103
  H      -6.331097     -7.530260      4.238608
  H      -5.338569     -6.181975      1.682951
  H      -5.139429     -7.892024      2.159552
  H      -2.352523     -4.386227      0.905579
  H      -4.040123     -4.872741      0.716996
  H      -1.887371     -6.002475      2.587595
  H      -2.775137     -6.882769      1.310691
  C      -2.775236     -0.339217      1.058172
  C      -2.690656     -1.853412      1.247177
  C      -3.841356     -2.430288      2.088406
  C      -5.239291     -2.280312      1.395877
  N      -5.956153     -1.088425      1.794925
  C      -6.242610     -0.008281      0.984718
  C      -6.308945     -0.105514     -0.423204
  C      -6.627286      1.018424     -1.186094
  C      -6.897111      2.256456     -0.597864
  C      -6.833230      2.356985      0.800356
  S      -7.145927      3.889581      1.646994
  C      -6.503683      1.246407      1.579590
  C      -8.877802     -5.631665      6.937640
  C      -8.045547     -6.095779      5.743307
  C      -7.204154     -4.954624      5.144513
  C      -8.048715     -3.873733      4.427774
  N      -7.900256     -2.597584      5.107408
  C      -8.391008     -1.426182      4.571324
  C      -9.380619     -1.405230      3.566983
  C      -9.859209     -0.183046      3.088457
  C      -9.385892      1.032913      3.578791
  C      -8.387677      1.007766      4.564205
  S      -7.700478      2.494543      5.251049
  C      -7.883111     -0.202369      5.044321
  C      -0.371919     -5.878102      7.615712
  C      -1.251420     -4.695799      7.193442
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  C      -5.934361     -8.181276      7.835333
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  C      -7.010699     -8.818599      9.911871
  C      -6.604801     -7.602574     10.488812
  S      -6.990815     -7.162909     12.161965
  C      -5.883055     -6.674261      9.731562
  H      -1.906337      0.031170      0.498170
  H      -2.801554      0.183621      2.027411
  H      -3.672446     -0.049193      0.501121
  H      -1.744784     -2.111223      1.749037
  H      -2.672234     -2.340310      0.256324
  H      -3.891298     -1.829852      3.012500
  H      -5.128487     -2.269525      0.301705
  H      -5.821472     -3.185765      1.655383
  H      -6.011705     -0.917742      2.790014
  H      -6.137414     -1.060232     -0.923234
  H      -6.675025      0.922267     -2.275156
  H      -7.150839      3.123478     -1.209974
  H      -7.303764      4.640730      0.529451
  H      -6.445771      1.340684      2.663997
  H      -9.489591     -6.454488      7.335069
  H      -9.554421     -4.803748      6.670289
  H      -8.220441     -5.281800      7.748922
  H      -8.686849     -6.556587      4.972999
  H      -7.330543     -6.875038      6.090426
  H      -6.731335     -4.460966      6.008542
  H      -9.112191     -4.155763      4.409006
  H      -7.713296     -3.808381      3.377951
  H      -6.996961     -2.479154      5.582142
  H      -9.766542     -2.338362      3.159566
  H     -10.620942     -0.178850      2.306211
  H      -9.765316      1.982034      3.190470
  H      -8.309616      3.348336      4.402248
  H      -7.126126     -0.206165      5.818713
  H      -0.311957     -6.661603      6.848320
  H      -0.737066     -6.342897      8.543140
  H       0.654696     -5.532594      7.806356
  H      -1.225724     -3.943456      7.999570
  H      -0.820508     -4.205012      6.304970
  H      -3.248981     -3.985870      6.950965
  H      -2.922897     -6.844619      7.989227
  H      -3.278099     -5.388050      8.936783
  H      -4.931587     -6.174679      6.642844
  H      -5.650501     -8.413016      6.805386
  H      -6.988541    -10.039362      8.137530
  H      -7.582721     -9.541837     10.492578
  H      -7.708016     -8.262873     12.442930
  H      -5.600127     -5.708391     10.156760
  N      -4.621714     -3.036169      5.114437
  N      -4.863239     -1.987005      5.765013
  H      -4.792602     -1.146947      5.161487
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.629542104651
  N      -3.644528     -3.808130      2.535645
  C      -3.265785     -4.738318      1.473341
  C      -2.890211     -6.082618      2.082215
  N      -3.872902     -6.452750      3.125439
  C      -5.187233     -6.842186      2.558810
  C      -6.296838     -6.647522      3.586736
  N      -6.092951     -5.396282      4.321369
  Mo     -4.298861     -4.564022      4.275804
  N      -3.037012     -5.437512      5.535135
  C      -2.425346     -6.704059      5.111792
  C      -3.342198     -7.418247      4.118026
  H      -2.274421     -7.382107      5.968591
  H      -1.425055     -6.535707      4.668968
  H      -4.204953     -7.819736      4.667576
  H      -2.829204     -8.259772      3.617786
  H      -7.259769     -6.640566      3.043308
  H      -6.341581     -7.517492      4.271904
  H      -5.370817     -6.173834      1.706978
  H      -5.167024     -7.881691      2.183640
  H      -2.391005     -4.372386      0.909308
  H      -4.078623     -4.860257      0.726779
  H      -1.914193     -5.991692      2.579153
  H      -2.814000     -6.869726      1.309931
  C      -2.741657     -0.328571      1.104604
  C      -2.677499     -1.846418      1.296432
  C      -3.855631     -2.417784      2.104301
  C      -5.234119     -2.247084      1.381393
  N      -5.936327     -1.040466      1.762110
  C      -6.223881      0.029690      0.943436
  C      -6.290590     -0.074638     -0.464438
  C      -6.607443      1.044476     -1.234049
  C      -6.875291      2.282710     -0.654205
  C      -6.814952      2.389137      0.746179
  S      -7.134902      3.920452      1.588970
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  C      -8.861158     -5.627714      6.989931
  C      -8.045570     -6.091725      5.785048
  C      -7.217254     -4.947918      5.171707
  C      -8.076989     -3.880630      4.452866
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  C      -8.393077      1.003105      4.512109
  S      -7.691426      2.497526      5.167939
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  N      -4.834008     -6.048169      7.643283
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  C      -5.964723     -8.217825      7.828877
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  C      -6.997340     -8.872864      9.923906
  C      -6.543735     -7.679797     10.509383
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  C      -5.818366     -6.754449      9.749660
  H      -1.847012      0.036564      0.576801
  H      -2.795550      0.192798      2.074125
  H      -3.619402     -0.026998      0.512824
  H      -1.746398     -2.114106      1.826611
  H      -2.635602     -2.331084      0.305731
  H      -3.921026     -1.826064      3.031211
  H      -5.095505     -2.240692      0.291387
  H      -5.838607     -3.140170      1.627034
  H      -6.002522     -0.859525      2.759210
  H      -6.123028     -1.030455     -0.958709
  H      -6.656708      0.943061     -2.321983
  H      -7.128978      3.145077     -1.271581
  H      -7.313650      4.666623      0.474845
  H      -6.423886      1.384158      2.615888
  H      -9.474448     -6.447984      7.390317
  H      -9.533962     -4.794770      6.732085
  H      -8.192849     -5.285860      7.796036
  H      -8.697203     -6.556561      5.025296
  H      -7.323024     -6.868253      6.122936
  H      -6.743423     -4.443749      6.028595
  H      -9.145770     -4.157350      4.465713
  H      -7.764488     -3.841113      3.390452
  H      -7.002412     -2.471790      5.566141
  H      -9.788452     -2.360737      3.159464
  H     -10.640990     -0.213688      2.280246
  H      -9.772907      1.957872      3.128675
  H      -8.288438      3.345377      4.295836
  H      -7.123897     -0.195328      5.777529
  H      -0.290899     -6.614126      6.811900
  H      -0.721367     -6.352661      8.512118
  H       0.655415     -5.495031      7.803603
  H      -1.250973     -3.949382      8.032476
  H      -0.847088     -4.161543      6.333600
  H      -3.274822     -4.005056      6.975900
  H      -2.899630     -6.872578      7.969694
  H      -3.279901     -5.439622      8.939827
  H      -4.933387     -6.231653      6.640269
  H      -5.719255     -8.434570      6.787071
  H      -7.053176    -10.055016      8.129455
  H      -7.571306     -9.594147     10.508432
  H      -7.661680     -8.339425     12.469563
  H      -5.500657     -5.805642     10.184573
  N      -4.625182     -3.026032      5.126906
  N      -4.860030     -1.970694      5.766721
  H      -4.791141     -1.136079      5.160366
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.626042067855
  N      -3.638072     -3.790425      2.573694
  C      -3.275067     -4.717116      1.504440
  C      -2.914078     -6.069883      2.099361
  N      -3.895675     -6.437872      3.142019
  C      -5.215046     -6.813249      2.578782
  C      -6.316666     -6.610505      3.610659
  N      -6.095743     -5.366943      4.353426
  Mo     -4.296380     -4.550951      4.306380
  N      -3.028585     -5.444411      5.547998
  C      -2.430813     -6.711951      5.113170
  C      -3.362948     -7.414324      4.122637
  H      -2.277592     -7.393694      5.965789
  H      -1.432940     -6.549456      4.663572
  H      -4.224444     -7.814307      4.676750
  H      -2.858983     -8.256653      3.610436
  H      -7.281710     -6.587041      3.070746
  H      -6.370832     -7.482668      4.290008
  H      -5.395572     -6.138570      1.730345
  H      -5.206884     -7.852584      2.198030
  H      -2.399190     -4.357338      0.939825
  H      -4.091787     -4.824380      0.759810
  H      -1.935375     -5.993430      2.594041
  H      -2.848830     -6.852922      1.320716
  C      -2.757873     -0.318925      1.151517
  C      -2.680101     -1.830976      1.347253
  C      -3.847863     -2.399049      2.150277
  C      -5.215311     -2.226734      1.429250
  N      -5.914211     -1.014959      1.793024
  C      -6.206363      0.041264      0.951825
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  C      -6.614496      1.006277     -1.244561
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  C      -6.466011      1.313619      1.515579
  C      -8.886940     -5.563505      6.976102
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  C      -7.229109     -4.905763      5.186713
  C      -8.097929     -3.860928      4.427626
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  C      -6.445684     -7.777610     10.548617
  S      -6.702026     -7.402244     12.297533
  C      -5.750133     -6.835640      9.781363
  H      -1.877463      0.041413      0.624846
  H      -2.813935      0.210844      2.105272
  H      -3.629272     -0.026058      0.570235
  H      -1.755352     -2.092003      1.869016
  H      -2.636837     -2.320138      0.367414
  H      -3.915660     -1.808727      3.075110
  H      -5.071632     -2.238910      0.348582
  H      -5.816790     -3.112135      1.677606
  H      -5.977671     -0.815645      2.787589
  H      -6.116236     -1.066084     -0.930769
  H      -6.677439      0.880044     -2.326996
  H      -7.153738      3.109355     -1.318364
  H      -7.311653      4.670029      0.385317
  H      -6.401437      1.439615      2.601515
  H      -9.498003     -6.377046      7.396024
  H      -9.551873     -4.754923      6.678830
  H      -8.246222     -5.186364      7.768618
  H      -8.676058     -6.544589      5.060430
  H      -7.332128     -6.805528      6.188595
  H      -6.767656     -4.372707      6.038134
  H      -9.165533     -4.147186      4.451775
  H      -7.790037     -3.846885      3.355988
  H      -7.020777     -2.413216      5.503033
  H      -9.803412     -2.340211      3.079031
  H     -10.665175     -0.202825      2.180444
  H      -9.809548      1.986967      3.008867
  H      -8.319860      3.395188      4.173230
  H      -7.154223     -0.123880      5.687773
  H      -0.273089     -6.659926      6.773544
  H      -0.714667     -6.452451      8.502011
  H       0.660595     -5.566579      7.810435
  H      -1.249272     -4.010313      8.084842
  H      -0.842987     -4.178311      6.363696
  H      -3.265364     -4.033554      7.014721
  H      -2.882540     -6.925027      7.958057
  H      -3.260470     -5.505707      8.965284
  H      -4.922979     -6.247534      6.644830
  H      -5.763396     -8.451866      6.721000
  H      -7.055355    -10.099873      8.067277
  H      -7.472329     -9.691852     10.520670
  H      -7.391393     -8.468020     12.620395
  H      -5.408417     -5.897316     10.249184
  N      -4.638099     -3.024910      5.174516
  N      -4.891556     -2.003511      5.853459
  H      -4.859178     -1.143105      5.261420
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.628017872195
  N      -3.643940     -3.770424      2.603162
  C      -3.290113     -4.689120      1.516570
  C      -2.933661     -6.055987      2.093985
  N      -3.915206     -6.429170      3.140239
  C      -5.242219     -6.791616      2.575601
  C      -6.340677     -6.587965      3.614772
  N      -6.102126     -5.352788      4.374878
  Mo     -4.298284     -4.543452      4.327749
  N      -3.023547     -5.455766      5.556664
  C      -2.433388     -6.726506      5.104946
  C      -3.378782     -7.418926      4.111251
  H      -2.274768     -7.414486      5.952533
  H      -1.438001     -6.566256      4.649062
  H      -4.238244     -7.820342      4.666827
  H      -2.880879     -8.259998      3.588359
  H      -7.308331     -6.547183      3.077454
  H      -6.402076     -7.468543      4.282912
  H      -5.421903     -6.106553      1.733598
  H      -5.242898     -7.828667      2.183333
  H      -2.417336     -4.324905      0.949944
  H      -4.112436     -4.784634      0.774346
  H      -1.950988     -5.992472      2.584905
  H      -2.877082     -6.831616      1.305095
  C      -2.722859     -0.277841      1.228484
  C      -2.659225     -1.793217      1.418689
  C      -3.849222     -2.373997      2.193800
  C      -5.199343     -2.203311      1.455844
  N      -5.895494     -0.995957      1.807153
  C      -6.206221      0.039025      0.945992
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  C      -6.642126      0.941910     -1.273612
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  C      -6.841607      2.388470      0.638704
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  C      -6.482109      1.326939      1.478997
  C      -8.888729     -5.530540      7.005543
  C      -8.063792     -6.021702      5.830716
  C      -7.233225     -4.883619      5.207529
  C      -8.094914     -3.836393      4.442372
  N      -7.919790     -2.517272      5.041732
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  C      -6.422946     -7.815812     10.521756
  S      -6.669535     -7.452230     12.215022
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  H      -1.807141      0.094652      0.734541
  H      -2.816446      0.244331      2.196465
  H      -3.575646      0.014741      0.604331
  H      -1.748230     -2.055899      1.967100
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  H      -6.108659     -1.117191     -0.907473
  H      -6.710598      0.786014     -2.350497
  H      -7.209247      3.038067     -1.405268
  H      -7.375794      4.640936      0.241605
  H      -6.419774      1.487249      2.569680
  H      -9.506922     -6.338900      7.429616
  H      -9.549297     -4.707187      6.720425
  H      -8.236205     -5.165733      7.795806
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  H      -7.793681     -3.828877      3.376111
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  H      -9.762288     -2.333893      3.058270
  H     -10.631306     -0.210543      2.127305
  H      -9.807248      1.991217      2.950490
  H      -8.330741      3.414348      4.093646
  H      -7.180545     -0.082585      5.691621
  H      -0.227667     -6.653626      6.722315
  H      -0.636641     -6.496922      8.456651
  H       0.708216     -5.589630      7.769298
  H      -1.216111     -4.066020      8.093675
  H      -0.844462     -4.192136      6.365323
  H      -3.252010     -4.073778      7.049110
  H      -2.818646     -6.958165      7.953829
  H      -3.206871     -5.562753      8.970073
  H      -4.891387     -6.293471      6.653582
  H      -5.778756     -8.472599      6.786083
  H      -7.118569    -10.099557      8.120725
  H      -7.521168     -9.702636     10.506939
  H      -7.413840     -8.533303     12.478684
  H      -5.321159     -5.961060     10.222523
  N      -4.671174     -3.029485      5.209208
  N      -4.955508     -2.025618      5.893868
  H      -4.937959     -1.168261      5.304862
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.627967713402
  N      -3.664945     -3.805511      2.577904
  C      -3.313285     -4.731311      1.504069
  C      -2.962061     -6.088084      2.095055
  N      -3.938826     -6.453474      3.142535
  C      -5.262120     -6.825227      2.588956
  C      -6.356156     -6.615604      3.626354
  N      -6.119703     -5.374380      4.368695
  Mo     -4.321098     -4.561397      4.306073
  N      -3.047783     -5.454751      5.534434
  C      -2.460247     -6.724264      5.098843
  C      -3.403287     -7.427504      4.120210
  H      -2.298941     -7.402670      5.951473
  H      -1.467113     -6.565746      4.636930
  H      -4.260728     -7.825427      4.680935
  H      -2.907160     -8.269870      3.607600
  H      -7.324265     -6.585519      3.094951
  H      -6.411383     -7.487859      4.305380
  H      -5.443510     -6.153579      1.741410
  H      -5.260928     -7.863434      2.212426
  H      -2.435614     -4.377910      0.937615
  H      -4.134009     -4.828071      0.762451
  H      -1.980959     -6.018399      2.583936
  H      -2.905885     -6.869163      1.315934
  C      -2.699708     -0.314854      1.212942
  C      -2.635183     -1.826001      1.396940
  C      -3.853730     -2.402629      2.163823
  C      -5.214801     -2.197446      1.395993
  N      -5.894448     -0.967496      1.748868
  C      -6.181173      0.090677      0.925300
  C      -6.254410     -0.020769     -0.473580
  C      -6.575444      1.090957     -1.242304
  C      -6.840398      2.325563     -0.671441
  C      -6.770294      2.437364      0.719968
  S      -7.088504      3.964036      1.547379
  C      -6.435319      1.342104      1.505404
  C      -8.873001     -5.518422      7.058344
  C      -8.070090     -6.027747      5.844444
  C      -7.241078     -4.904189      5.206584
  C      -8.103652     -3.869502      4.455908
  N      -7.929206     -2.557190      5.039373
  C      -8.422998     -1.416931      4.444482
  C      -9.402774     -1.454749      3.429554
  C      -9.893241     -0.264443      2.895290
  C      -9.441551      0.976837      3.335307
  C      -8.454482      1.016458      4.332230
  S      -7.788396      2.531975      4.961162
  C      -7.945290     -0.159605      4.874279
  C      -0.339451     -5.834110      7.555455
  C      -1.267957     -4.677909      7.194065
  C      -2.759955     -4.996546      6.897255
  C      -3.388107     -5.942463      7.938231
  N      -4.812249     -6.149222      7.649798
  C      -5.480348     -7.118291      8.422256
  C      -5.963057     -8.299027      7.839640
  C      -6.671790     -9.214780      8.615132
  C      -6.889699     -8.994920      9.978429
  C      -6.395714     -7.826863     10.566784
  S      -6.634990     -7.456215     12.278639
  C      -5.700995     -6.893527      9.797296
  H      -1.772282      0.051092      0.726500
  H      -2.803868      0.199762      2.188323
  H      -3.556517     -0.011517      0.577823
  H      -1.715334     -2.101106      1.961712
  H      -2.554058     -2.298935      0.395493
  H      -3.938771     -1.829516      3.101215
  H      -5.040303     -2.198123      0.296110
  H      -5.863196     -3.077973      1.629864
  H      -5.961853     -0.775057      2.741498
  H      -6.090648     -0.975615     -0.961683
  H      -6.630424      0.985828     -2.326634
  H      -7.099127      3.181286     -1.289591
  H      -7.286522      4.705534      0.435742
  H      -6.375518      1.442071      2.584513
  H      -9.490475     -6.319785      7.485896
  H      -9.551629     -4.670569      6.800800
  H      -8.173544     -5.164064      7.854746
  H      -8.730492     -6.508233      5.097287
  H      -7.356824     -6.801726      6.199462
  H      -6.770394     -4.380474      6.047066
  H      -9.163886     -4.136899      4.496953
  H      -7.806162     -3.881498      3.400508
  H      -7.031760     -2.422556      5.524199
  H      -9.772974     -2.409702      3.058863
  H     -10.647767     -0.308706      2.106658
  H      -9.828386      1.895854      2.901976
  H      -8.372854      3.349899      4.048998
  H      -7.191346     -0.115153      5.663286
  H      -0.251515     -6.570497      6.755960
  H      -0.680756     -6.355033      8.449569
  H       0.677816     -5.449479      7.765187
  H      -1.258768     -3.962181      8.025949
  H      -0.869659     -4.135337      6.326978
  H      -3.300692     -4.039379      6.981133
  H      -2.854832     -6.912598      7.959104
  H      -3.273040     -5.494925      8.933056
  H      -4.919470     -6.324759      6.649648
  H      -5.776678     -8.491387      6.774395
  H      -7.047724    -10.123367      8.157370
  H      -7.436316     -9.721588     10.576114
  H      -7.439210     -8.553890     12.500821
  H      -5.354142     -5.965104     10.242486
  N      -4.652042     -3.033218      5.169100
  N      -4.899988     -1.987966      5.835010
  H      -4.869220     -1.143356      5.237180
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.629549569237
  N      -3.658617     -3.773104      2.591046
  C      -3.309600     -4.692720      1.507785
  C      -2.951426     -6.053476      2.090290
  N      -3.927232     -6.430277      3.139000
  C      -5.249936     -6.797643      2.580417
  C      -6.346358     -6.596377      3.619803
  N      -6.111566     -5.362265      4.375403
  Mo     -4.310845     -4.547505      4.319829
  N      -3.033600     -5.455374      5.542529
  C      -2.446389     -6.723884      5.093203
  C      -3.387801     -7.415852      4.107700
  H      -2.284025     -7.413524      5.939407
  H      -1.454034     -6.561757      4.632003
  H      -4.242355     -7.821312      4.664549
  H      -2.889925     -8.251186      3.586151
  H      -7.313096     -6.558435      3.086918
  H      -6.403219     -7.476878      4.290468
  H      -5.430127     -6.118712      1.736519
  H      -5.246637     -7.832861      2.196228
  H      -2.435037     -4.333296      0.938045
  H      -4.133755     -4.785985      0.770385
  H      -1.969572     -5.985956      2.577946
  H      -2.894812     -6.827278      1.304218
  C      -2.702806     -0.262709      1.251805
  C      -2.664747     -1.794115      1.413714
  C      -3.857930     -2.373736      2.185680
  C      -5.212790     -2.175017      1.428684
  N      -5.890735     -0.942896      1.778754
  C      -6.194316      0.089867      0.918225
  C      -6.268469     -0.079267     -0.484048
  C      -6.598335      1.004292     -1.304853
  C      -6.875124      2.267491     -0.779387
  C      -6.811537      2.438254      0.621372
  S      -7.154690      4.010446      1.397802
  C      -6.462471      1.370020      1.453899
  C      -8.896055     -5.511259      7.022656
  C      -8.063642     -6.020471      5.850156
  C      -7.241620     -4.891634      5.205090
  C      -8.120147     -3.863221      4.451887
  N      -7.914659     -2.554198      5.030683
  C      -8.399201     -1.414547      4.447728
  C      -9.383825     -1.439624      3.440378
  C      -9.872443     -0.246200      2.921516
  C      -9.415355      0.986513      3.370240
  C      -8.420759      1.014216      4.360590
  S      -7.749557      2.528324      4.998678
  C      -7.911760     -0.169664      4.887613
  C      -0.362477     -5.914181      7.562573
  C      -1.265303     -4.724041      7.231989
  C      -2.747218     -5.016296      6.920249
  C      -3.383197     -5.963839      7.949178
  N      -4.802690     -6.163049      7.654789
  C      -5.476256     -7.132613      8.421177
  C      -5.985382     -8.307084      7.832162
  C      -6.716299     -9.222366      8.593794
  C      -6.916401     -9.008822      9.965194
  C      -6.383382     -7.846847     10.570935
  S      -6.578403     -7.485611     12.313381
  C      -5.684388     -6.914915      9.795210
  H      -1.804843      0.098739      0.754547
  H      -2.761799      0.238914      2.217273
  H      -3.558746      0.072522      0.650789
  H      -1.745804     -2.095531      1.952586
  H      -2.621198     -2.253920      0.419250
  H      -3.939323     -1.802627      3.122181
  H      -5.046271     -2.182303      0.338008
  H      -5.850724     -3.055157      1.659207
  H      -5.953565     -0.725836      2.764534
  H      -6.096031     -1.056797     -0.933356
  H      -6.654850      0.853032     -2.389962
  H      -7.143503      3.101634     -1.434484
  H      -7.357001      4.705812      0.247093
  H      -6.399999      1.516468      2.530822
  H      -9.502887     -6.316186      7.462488
  H      -9.573141     -4.696782      6.725375
  H      -8.232518     -5.119984      7.809365
  H      -8.700186     -6.525850      5.105064
  H      -7.349168     -6.776355      6.231875
  H      -6.774332     -4.355090      6.042121
  H      -9.200964     -4.137862      4.524604
  H      -7.841551     -3.879571      3.367825
  H      -7.016756     -2.429783      5.499251
  H      -9.760525     -2.387404      3.064107
  H     -10.631343     -0.279408      2.138371
  H      -9.802280      1.909912      2.946899
  H      -8.339924      3.350918      4.111856
  H      -7.159858     -0.139949      5.673269
  H      -0.267845     -6.636534      6.724257
  H      -0.723515     -6.462767      8.449159
  H       0.648810     -5.546339      7.795644
  H      -1.259246     -4.023984      8.095748
  H      -0.853606     -4.163822      6.374943
  H      -3.272185     -4.057462      7.019122
  H      -2.858131     -6.933195      7.965933
  H      -3.269862     -5.523034      8.946819
  H      -4.908700     -6.326435      6.651087
  H      -5.801999     -8.496327      6.775196
  H      -7.117485    -10.127009      8.127355
  H      -7.474601     -9.736701     10.559000
  H      -7.333662     -8.559236     12.621742
  H      -5.312953     -5.992399     10.247551
  N      -4.632194     -3.032471      5.204116
  N      -4.876478     -1.996215      5.882231
  H      -4.829566     -1.152152      5.309847
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.629148352454
  N      -3.672988     -3.756643      2.629560
  C      -3.331450     -4.674992      1.541437
  C      -2.981516     -6.042690      2.114688
  N      -3.959422     -6.413764      3.167376
  C      -5.288983     -6.772643      2.613395
  C      -6.380595     -6.566749      3.659797
  N      -6.131602     -5.336048      4.417441
  Mo     -4.324664     -4.530387      4.359296
  N      -3.047436     -5.449493      5.576463
  C      -2.465872     -6.720354      5.116433
  C      -3.419839     -7.406498      4.131389
  H      -2.301686     -7.413043      5.959958
  H      -1.474145     -6.562046      4.650378
  H      -4.276077     -7.808861      4.692107
  H      -2.928503     -8.246244      3.602677
  H      -7.350554     -6.519539      3.128961
  H      -6.444375     -7.448201      4.328535
  H      -5.470672     -6.090040      1.770993
  H      -5.293617     -7.808244      2.225042
  H      -2.460030     -4.315217      0.968571
  H      -4.160348     -4.763120      0.808010
  H      -1.994958     -5.986405      2.598162
  H      -2.935115     -6.815399      1.323848
  C      -2.724569     -0.282883      1.270744
  C      -2.663371     -1.793464      1.463776
  C      -3.867947     -2.364816      2.218940
  C      -5.203847     -2.177848      1.462392
  N      -5.871355     -0.937552      1.787602
  C      -6.169790      0.083069      0.905279
  C      -6.252306     -0.106171     -0.497539
  C      -6.599827      0.962821     -1.325595
  C      -6.880409      2.233252     -0.813031
  C      -6.789949      2.426264      0.574292
  S      -7.122278      4.004198      1.325212
  C      -6.430947      1.375118      1.421004
  C      -8.942517     -5.482581      7.016667
  C      -8.099157     -5.988421      5.871171
  C      -7.266550     -4.858255      5.238897
  C      -8.128528     -3.823688      4.461686
  N      -7.934068     -2.491959      5.024409
  C      -8.413975     -1.348273      4.414493
  C      -9.377138     -1.384966      3.386272
  C      -9.851842     -0.187687      2.829970
  C      -9.401599      1.061200      3.264278
  C      -8.436760      1.097482      4.281563
  S      -7.780466      2.623172      4.906717
  C      -7.941961     -0.088021      4.843421
  C      -0.291546     -5.899859      7.547860
  C      -1.253991     -4.736963      7.240304
  C      -2.747277     -5.034562      6.956297
  C      -3.348606     -6.007797      7.974885
  N      -4.774583     -6.206768      7.681822
  C      -5.434977     -7.194189      8.426509
  C      -5.966435     -8.344097      7.806237
  C      -6.662994     -9.279981      8.568798
  C      -6.828316     -9.115174      9.949960
  C      -6.296162     -7.978913     10.569004
  S      -6.471755     -7.676661     12.311594
  C      -5.608066     -7.024163      9.813184
  H      -1.793253      0.090528      0.799231
  H      -2.847499      0.240086      2.239897
  H      -3.560998      0.003451      0.625355
  H      -1.763385     -2.055619      2.023057
  H      -2.578981     -2.276296      0.478877
  H      -3.965290     -1.784400      3.147238
  H      -5.026520     -2.209406      0.396206
  H      -5.840067     -3.035736      1.700325
  H      -5.937516     -0.707942      2.780535
  H      -6.081771     -1.090871     -0.934822
  H      -6.674563      0.797265     -2.398523
  H      -7.164829      3.053681     -1.472275
  H      -7.346436      4.668146      0.167179
  H      -6.362587      1.543998      2.506560
  H      -9.559467     -6.286732      7.445285
  H      -9.597333     -4.675946      6.702156
  H      -8.313604     -5.094841      7.802176
  H      -8.722884     -6.488633      5.121580
  H      -7.393730     -6.752422      6.265517
  H      -6.808961     -4.317019      6.086510
  H      -9.193693     -4.089218      4.513140
  H      -7.840273     -3.852002      3.393629
  H      -7.050115     -2.370697      5.521543
  H      -9.744657     -2.342675      3.019728
  H     -10.590668     -0.230759      2.028640
  H      -9.775248      1.988924      2.809989
  H      -8.361319      3.438401      3.978975
  H      -7.202250     -0.049399      5.642983
  H      -0.220273     -6.591918      6.719153
  H      -0.594917     -6.463014      8.442719
  H       0.723449     -5.532890      7.747281
  H      -1.228827     -4.057407      8.093184
  H      -0.885701     -4.165690      6.375550
  H      -3.286148     -4.085738      7.081389
  H      -2.800147     -6.974422      7.958083
  H      -3.226377     -5.595596      8.989591
  H      -4.894211     -6.350266      6.668633
  H      -5.823377     -8.498883      6.722595
  H      -7.079613    -10.166971      8.075057
  H      -7.368995     -9.858189     10.535416
  H      -7.194447     -8.764291     12.581605
  H      -5.220335     -6.119433     10.295708
  N      -4.692510     -3.018510      5.241467
  N      -4.984748     -2.006645      5.914316
  H      -4.971258     -1.147230      5.324018
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.627683715403
  N      -3.686645     -3.759398      2.624007
  C      -3.354678     -4.676215      1.538323
  C      -3.002373     -6.040796      2.107267
  N      -3.963972     -6.414144      3.164755
  C      -5.294180     -6.777140      2.628530
  C      -6.371515     -6.572527      3.685696
  N      -6.119778     -5.341164      4.432390
  Mo     -4.321085     -4.533322      4.356248
  N      -3.031791     -5.450164      5.555123
  C      -2.454410     -6.714711      5.090273
  C      -3.414992     -7.400957      4.118877
  H      -2.278199     -7.406287      5.931395
  H      -1.469299     -6.551417      4.611265
  H      -4.265060     -7.805856      4.687451
  H      -2.929097     -8.238955      3.583638
  H      -7.348947     -6.530873      3.167581
  H      -6.424024     -7.448418      4.360045
  H      -5.487337     -6.096524      1.786519
  H      -5.299669     -7.814261      2.242737
  H      -2.484685     -4.322163      0.961246
  H      -4.188693     -4.760057      0.811132
  H      -2.011929     -5.985152      2.582065
  H      -2.964034     -6.812272      1.315324
  C      -2.744118     -0.262834      1.311695
  C      -2.652669     -1.762483      1.482453
  C      -3.870062     -2.354620      2.225753
  C      -5.204885     -2.149652      1.435002
  N      -5.871381     -0.909343      1.749353
  C      -6.164894      0.119443      0.879103
  C      -6.234963     -0.052651     -0.522988
  C      -6.567848      1.028759     -1.335829
  C      -6.845772      2.293576     -0.809657
  C      -6.769643      2.466044      0.577429
  S      -7.098775      4.025471      1.347414
  C      -6.423494      1.404084      1.408439
  C      -8.875856     -5.467773      7.116747
  C      -8.063964     -5.989913      5.918895
  C      -7.241904     -4.868992      5.265896
  C      -8.116966     -3.857681      4.489434
  N      -7.929655     -2.508917      5.017585
  C      -8.433979     -1.379191      4.386728
  C      -9.408495     -1.444547      3.362284
  C      -9.893062     -0.260810      2.797186
  C      -9.442135      1.000234      3.211335
  C      -8.468663      1.064540      4.221356
  S      -7.796854      2.589916      4.822809
  C      -7.966412     -0.098484      4.794096
  C      -0.325525     -5.944543      7.522077
  C      -1.246861     -4.742718      7.232561
  C      -2.730763     -5.037428      6.936744
  C      -3.335263     -6.020564      7.970074
  N      -4.760391     -6.240423      7.680974
  C      -5.428767     -7.214794      8.435504
  C      -5.974895     -8.373699      7.835725
  C      -6.694966     -9.295068      8.598410
  C      -6.878562     -9.109287      9.946444
  C      -6.321057     -7.965906     10.549693
  S      -6.507299     -7.636575     12.253469
  C      -5.604612     -7.023697      9.806342
  H      -1.824869      0.115387      0.840701
  H      -2.875297      0.251428      2.284150
  H      -3.584254      0.016171      0.680016
  H      -1.747256     -2.019363      2.042450
  H      -2.553140     -2.227920      0.479355
  H      -3.977418     -1.791490      3.171110
  H      -5.005951     -2.169541      0.345332
  H      -5.866878     -3.007361      1.663083
  H      -5.952472     -0.685378      2.746253
  H      -6.063548     -1.032148     -0.975890
  H      -6.626564      0.878077     -2.414900
  H      -7.115780      3.122973     -1.461608
  H      -7.329651      4.715057      0.209069
  H      -6.358103      1.554161      2.486626
  H      -9.489799     -6.266556      7.551148
  H      -9.556854     -4.636922      6.837096
  H      -8.192711     -5.094305      7.906831
  H      -8.721521     -6.482036      5.179216
  H      -7.345996     -6.754338      6.289224
  H      -6.776663     -4.323549      6.098787
  H      -9.176320     -4.125120      4.557282
  H      -7.837104     -3.908182      3.424834
  H      -7.036711     -2.360518      5.514294
  H      -9.778126     -2.414379      3.011122
  H     -10.642083     -0.325888      2.003049
  H      -9.823524      1.909828      2.752770
  H      -8.390426      3.395111      3.901820
  H      -7.206611     -0.031198      5.591506
  H      -0.232035     -6.644449      6.655295
  H      -0.677058     -6.529057      8.399814
  H       0.678716     -5.581348      7.756607
  H      -1.241171     -4.058614      8.116168
  H      -0.847661     -4.150560      6.378765
  H      -3.268432     -4.077593      7.063444
  H      -2.777030     -6.997640      7.962262
  H      -3.220871     -5.592469      8.995677
  H      -4.884367     -6.392786      6.670435
  H      -5.824081     -8.545367      6.773758
  H      -7.121612    -10.187505      8.124452
  H      -7.443046     -9.841552     10.527146
  H      -7.274367     -8.697495     12.553273
  H      -5.206961     -6.112302     10.277935
  N      -4.662675     -3.017495      5.242438
  N      -4.932952     -1.994578      5.925864
  H      -4.923603     -1.126879      5.319558
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.629284587819
  N      -3.680145     -3.771471      2.618068
  C      -3.346490     -4.688816      1.528059
  C      -2.999884     -6.056027      2.100366
  N      -3.972367     -6.426959      3.152732
  C      -5.300573     -6.786971      2.602780
  C      -6.388080     -6.578956      3.648839
  N      -6.137928     -5.347567      4.403270
  Mo     -4.333477     -4.543700      4.339077
  N      -3.054103     -5.460213      5.549278
  C      -2.476449     -6.728010      5.093151
  C      -3.431659     -7.415827      4.115938
  H      -2.306951     -7.416794      5.935557
  H      -1.488995     -6.568573      4.622163
  H      -4.284549     -7.818478      4.678353
  H      -2.943016     -8.253386      3.588746
  H      -7.358047     -6.533394      3.122809
  H      -6.449088     -7.458543      4.319382
  H      -5.482369     -6.108493      1.760259
  H      -5.306347     -7.822743      2.218674
  H      -2.472261     -4.335336      0.956385
  H      -4.176320     -4.769153      0.794766
  H      -2.014645     -6.001083      2.581646
  H      -2.956610     -6.827667      1.311185
  C      -2.651622     -0.254368      1.309352
  C      -2.633805     -1.784140      1.485113
  C      -3.862451     -2.362894      2.222780
  C      -5.201122     -2.153810      1.436444
  N      -5.862926     -0.916027      1.766339
  C      -6.166334      0.108349      0.910581
  C      -6.250807     -0.061490     -0.482955
  C      -6.586440      1.016293     -1.298192
  C      -6.855649      2.272881     -0.778480
  C      -6.775032      2.444806      0.611877
  S      -7.101760      4.006794      1.376702
  C      -6.423200      1.384163      1.443060
  C      -8.906630     -5.456318      7.084649
  C      -8.091618     -5.984021      5.889237
  C      -7.262963     -4.866860      5.230899
  C      -8.137216     -3.850471      4.459411
  N      -7.932321     -2.526616      5.000172
  C      -8.418077     -1.399240      4.391292
  C      -9.382580     -1.446351      3.364231
  C      -9.864849     -0.265596      2.813262
  C      -9.422152      0.974616      3.246693
  C      -8.453393      1.023600      4.260829
  S      -7.804599      2.544403      4.882686
  C      -7.950957     -0.145555      4.819822
  C      -0.338491     -5.870414      7.526451
  C      -1.281134     -4.706073      7.223361
  C      -2.763916     -5.028599      6.922562
  C      -3.373717     -5.983930      7.941185
  N      -4.785897     -6.220390      7.648886
  C      -5.447024     -7.192720      8.418599
  C      -5.987212     -8.340280      7.830276
  C      -6.695341     -9.263162      8.599508
  C      -6.847196     -9.085430      9.974898
  C      -6.280883     -7.948585     10.584302
  S      -6.411429     -7.629078     12.330773
  C      -5.598353     -7.008743      9.807361
  H      -1.723627      0.090659      0.846012
  H      -2.747577      0.251814      2.267164
  H      -3.485359      0.092010      0.664810
  H      -1.728137     -2.091309      2.062110
  H      -2.553565     -2.245145      0.486636
  H      -3.959837     -1.801353      3.168224
  H      -5.006502     -2.172423      0.344455
  H      -5.863497     -3.018226      1.663494
  H      -5.926100     -0.693577      2.749517
  H      -6.081512     -1.036459     -0.932529
  H      -6.647909      0.864415     -2.382227
  H      -7.125699      3.101471     -1.434402
  H      -7.334954      4.693284      0.233339
  H      -6.352412      1.531745      2.518961
  H      -9.519483     -6.252649      7.532058
  H      -9.587717     -4.623210      6.801622
  H      -8.215822     -5.075013      7.873893
  H      -8.747254     -6.482696      5.148428
  H      -7.383305     -6.748428      6.268014
  H      -6.793510     -4.323774      6.063949
  H      -9.207951     -4.114082      4.537064
  H      -7.866428     -3.898176      3.387116
  H      -7.042227     -2.391618      5.497016
  H      -9.746653     -2.400497      2.998799
  H     -10.607761     -0.315871      2.014768
  H      -9.804045      1.886547      2.797765
  H      -8.393242      3.344987      3.970674
  H      -7.211397     -0.099868      5.616279
  H      -0.233257     -6.570876      6.680262
  H      -0.673971     -6.444917      8.399178
  H       0.669649     -5.477557      7.754689
  H      -1.280168     -4.020004      8.088640
  H      -0.893130     -4.123524      6.374636
  H      -3.302886     -4.083059      7.030437
  H      -2.832361     -6.928208      7.963635
  H      -3.265675     -5.539761      8.921033
  H      -4.897196     -6.382402      6.652157
  H      -5.839162     -8.502583      6.772779
  H      -7.114415    -10.145404      8.134147
  H      -7.387690     -9.818567     10.573481
  H      -7.199345     -8.725299     12.573483
  H      -5.202896     -6.108892     10.265197
  N      -4.661941     -3.028747      5.227617
  N      -4.928207     -2.003283      5.910754
  H      -4.901056     -1.155037      5.339458
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.629776764484
  N      -3.699981     -3.740674      2.643521
  C      -3.367071     -4.652952      1.548038
  C      -3.015306     -6.023135      2.113246
  N      -3.983367     -6.398616      3.172099
  C      -5.316188     -6.754873      2.626055
  C      -6.400288     -6.552009      3.680222
  N      -6.147566     -5.323033      4.439031
  Mo     -4.339882     -4.523076      4.375800
  N      -3.055437     -5.452481      5.577449
  C      -2.474809     -6.717547      5.102088
  C      -3.435503     -7.396880      4.124916
  H      -2.296411     -7.417238      5.938565
  H      -1.490025     -6.552085      4.623055
  H      -4.284936     -7.804126      4.689634
  H      -2.949207     -8.230975      3.586820
  H      -7.372691     -6.502776      3.156842
  H      -6.459636     -7.435819      4.346745
  H      -5.503446     -6.069819      1.787582
  H      -5.323060     -7.788464      2.234648
  H      -2.495946     -4.293751      0.972598
  H      -4.200503     -4.732134      0.819101
  H      -2.025314     -5.972071      2.589026
  H      -2.977610     -6.790584      1.318048
  C      -2.700006     -0.232291      1.346618
  C      -2.651622     -1.751539      1.523841
  C      -3.879077     -2.335199      2.250311
  C      -5.208662     -2.124630      1.458006
  N      -5.861622     -0.867439      1.765664
  C      -6.163825      0.131579      0.860356
  C      -6.236275     -0.096124     -0.539434
  C      -6.582787      0.952221     -1.403401
  C      -6.877739      2.238016     -0.925115
  C      -6.804941      2.469907      0.468731
  S      -7.171022      4.073561      1.186832
  C      -6.437738      1.438087      1.344573
  C      -8.936534     -5.432350      7.075527
  C      -8.101992     -5.956713      5.920471
  C      -7.278023     -4.836292      5.261342
  C      -8.155629     -3.824507      4.478055
  N      -7.927808     -2.494221      5.005331
  C      -8.398025     -1.367089      4.392320
  C      -9.365381     -1.410772      3.371835
  C      -9.834195     -0.225219      2.809870
  C      -9.373024      1.019375      3.225709
  C      -8.401205      1.066192      4.235903
  S      -7.725923      2.601216      4.829571
  C      -7.913894     -0.111496      4.807597
  C      -0.314214     -5.893594      7.537666
  C      -1.266574     -4.736128      7.244368
  C      -2.758605     -5.048738      6.963102
  C      -3.351224     -6.053476      7.983018
  N      -4.771142     -6.278657      7.697909
  C      -5.419761     -7.269964      8.448275
  C      -5.984557     -8.400871      7.814412
  C      -6.678409     -9.343148      8.573001
  C      -6.801094     -9.201048      9.974755
  C      -6.235269     -8.083335     10.604574
  S      -6.368525     -7.810959     12.352982
  C      -5.555473     -7.124288      9.847073
  H      -1.752808      0.140931      0.899704
  H      -2.842973      0.277845      2.322499
  H      -3.527811      0.074803      0.677769
  H      -1.753545     -2.027055      2.109154
  H      -2.546015     -2.221753      0.530310
  H      -3.985809     -1.775049      3.191751
  H      -5.010224     -2.148709      0.378424
  H      -5.876451     -2.981024      1.683987
  H      -5.936090     -0.621879      2.748154
  H      -6.057208     -1.092675     -0.947791
  H      -6.647116      0.755654     -2.478700
  H      -7.164635      3.042541     -1.611769
  H      -7.410135      4.711068      0.008458
  H      -6.371681      1.633439      2.421789
  H      -9.551096     -6.231098      7.515407
  H      -9.601615     -4.624962      6.760095
  H      -8.288326     -5.034881      7.858749
  H      -8.739801     -6.465555      5.183212
  H      -7.390360     -6.711509      6.314714
  H      -6.816423     -4.278830      6.092009
  H      -9.234279     -4.085249      4.569523
  H      -7.891577     -3.885202      3.393975
  H      -7.047193     -2.375386      5.492752
  H      -9.744915     -2.366828      3.019729
  H     -10.579873     -0.273567      2.016512
  H      -9.743568      1.936893      2.766779
  H      -8.312826      3.404470      3.910484
  H      -7.168968     -0.067694      5.598309
  H      -0.233427     -6.582197      6.701362
  H      -0.627256     -6.460951      8.414590
  H       0.699025     -5.513411      7.750817
  H      -1.245048     -4.059996      8.107310
  H      -0.897143     -4.156661      6.389596
  H      -3.306802     -4.099255      7.101495
  H      -2.785160     -7.020259      7.957131
  H      -3.241872     -5.646756      9.008365
  H      -4.898331     -6.409972      6.683473
  H      -5.876717     -8.537468      6.716257
  H      -7.122131    -10.214934      8.068433
  H      -7.339517     -9.948952     10.557919
  H      -7.134851     -8.893287     12.625907
  H      -5.152729     -6.236794     10.330425
  N      -4.667861     -3.015604      5.273138
  N      -4.932581     -1.997577      5.960254
  H      -4.914939     -1.148594      5.390800
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.628625375596
  N      -3.698748     -3.749304      2.643801
  C      -3.375914     -4.666057      1.551370
  C      -3.024940     -6.034108      2.117888
  N      -3.990834     -6.404699      3.182020
  C      -5.323752     -6.763018      2.643691
  C      -6.402811     -6.556753      3.699945
  N      -6.143883     -5.329007      4.453827
  Mo     -4.336858     -4.522833      4.380607
  N      -3.050006     -5.447300      5.580705
  C      -2.475898     -6.715425      5.109444
  C      -3.442491     -7.398084      4.137108
  H      -2.298635     -7.410676      5.947526
  H      -1.491270     -6.555013      4.628450
  H      -4.292692     -7.802048      4.706862
  H      -2.959805     -8.236499      3.599980
  H      -7.378004     -6.507495      3.178835
  H      -6.463324     -7.437097      4.370518
  H      -5.512811     -6.081708      1.802317
  H      -5.332504     -7.798255      2.257059
  H      -2.509748     -4.309876      0.967758
  H      -4.215057     -4.747802      0.830415
  H      -2.031814     -5.983954      2.587869
  H      -2.992688     -6.804202      1.324890
  C      -2.731602     -0.273787      1.325679
  C      -2.676801     -1.788914      1.504289
  C      -3.882812     -2.355576      2.240391
  C      -5.204148     -2.151146      1.464537
  N      -5.843321     -0.887432      1.773162
  C      -6.134454      0.130747      0.893181
  C      -6.220817     -0.045076     -0.503132
  C      -6.556506      1.029521     -1.317284
  C      -6.822093      2.290108     -0.796810
  C      -6.729017      2.467361      0.585033
  S      -7.049108      4.026584      1.349678
  C      -6.378801      1.412889      1.414610
  C      -8.951828     -5.470506      7.055833
  C      -8.106227     -5.979818      5.908058
  C      -7.279509     -4.853983      5.269845
  C      -8.144942     -3.839597      4.477224
  N      -7.951241     -2.494439      4.998988
  C      -8.436050     -1.365307      4.356501
  C      -9.389376     -1.438144      3.313854
  C      -9.863961     -0.257466      2.720186
  C      -9.422288      1.009395      3.128171
  C      -8.468957      1.083096      4.160843
  S      -7.826831      2.629521      4.756746
  C      -7.976119     -0.083658      4.762342
  C      -0.279757     -5.905831      7.496502
  C      -1.251063     -4.732221      7.238138
  C      -2.739874     -5.042423      6.958848
  C      -3.320316     -6.024259      7.978275
  N      -4.741130     -6.262998      7.689088
  C      -5.401511     -7.244646      8.439359
  C      -5.985664     -8.376742      7.828732
  C      -6.694517     -9.305611      8.592920
  C      -6.822104     -9.152956      9.964861
  C      -6.229388     -8.035915     10.579262
  S      -6.326619     -7.745845     12.334426
  C      -5.531420     -7.088627      9.820527
  H      -1.816454      0.093201      0.862571
  H      -2.847316      0.243214      2.287410
  H      -3.554773      0.025886      0.699004
  H      -1.786926     -2.063077      2.059578
  H      -2.593063     -2.262945      0.524101
  H      -3.988572     -1.783809      3.167375
  H      -5.013742     -2.192570      0.401598
  H      -5.866847     -2.992494      1.698353
  H      -5.906904     -0.653954      2.762864
  H      -6.061876     -1.022282     -0.947821
  H      -6.631308      0.876735     -2.387404
  H      -7.097513      3.113295     -1.445582
  H      -7.291590      4.699122      0.208129
  H      -6.305748      1.567263      2.491977
  H      -9.565275     -6.275801      7.479663
  H      -9.614185     -4.664652      6.738400
  H      -8.326096     -5.081987      7.847825
  H      -8.733548     -6.476810      5.160639
  H      -7.400958     -6.741480      6.302352
  H      -6.831700     -4.300902      6.111729
  H      -9.203625     -4.097127      4.541060
  H      -7.866495     -3.900259      3.417598
  H      -7.075110     -2.356277      5.516022
  H      -9.749988     -2.412194      2.967459
  H     -10.595325     -0.329179      1.909577
  H      -9.796752      1.919691      2.645476
  H      -8.410886      3.420238      3.803400
  H      -7.241385     -0.020201      5.573918
  H      -0.190494     -6.573714      6.631885
  H      -0.586395     -6.515247      8.370824
  H       0.725163     -5.528208      7.713143
  H      -1.234075     -4.071690      8.117892
  H      -0.889318     -4.125988      6.386543
  H      -3.281266     -4.099581      7.094792
  H      -2.750584     -6.976268      7.969076
  H      -3.202910     -5.600598      8.990375
  H      -4.869811     -6.408378      6.680291
  H      -5.872906     -8.525211      6.750394
  H      -7.149963    -10.178806      8.107748
  H      -7.369968     -9.890182     10.554716
  H      -7.044822     -8.810740     12.651472
  H      -5.095304     -6.197640     10.309141
  N      -4.695993     -3.009414      5.264465
  N      -4.995268     -1.989647      5.931233
  H      -4.984106     -1.123398      5.333036
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.631150603764
  N      -3.708693     -3.729236      2.666390
  C      -3.385821     -4.639122      1.567192
  C      -3.041723     -6.014294      2.120778
  N      -4.005022     -6.391940      3.177676
  C      -5.338972     -6.745270      2.638678
  C      -6.414917     -6.540121      3.698240
  N      -6.153209     -5.315394      4.456826
  Mo     -4.348183     -4.517500      4.384768
  N      -3.062397     -5.452247      5.576649
  C      -2.488810     -6.714845      5.097363
  C      -3.455848     -7.391474      4.123505
  H      -2.307141     -7.414545      5.929052
  H      -1.507871     -6.548328      4.615261
  H      -4.303990     -7.799569      4.690557
  H      -2.974350     -8.225732      3.580027
  H      -7.391891     -6.486842      3.181883
  H      -6.473175     -7.422501      4.364795
  H      -5.528438     -6.059571      1.800507
  H      -5.350888     -7.780596      2.247228
  H      -2.515635     -4.283321      0.991512
  H      -4.222533     -4.709949      0.841150
  H      -2.051607     -5.970453      2.593591
  H      -3.010525     -6.778646      1.322670
  C      -2.684816     -0.225515      1.387175
  C      -2.640509     -1.738611      1.564297
  C      -3.883216     -2.322971      2.275760
  C      -5.198524     -2.116463      1.467422
  N      -5.850054     -0.868627      1.758229
  C      -6.159426      0.125684      0.855219
  C      -6.247617     -0.103886     -0.538259
  C      -6.594050      0.943020     -1.394805
  C      -6.866650      2.228314     -0.922166
  C      -6.774406      2.459608      0.459118
  S      -7.095566      4.053718      1.159772
  C      -6.416388      1.433461      1.336694
  C      -8.916252     -5.405799      7.143907
  C      -8.099929     -5.944594      5.957258
  C      -7.274442     -4.831665      5.285548
  C      -8.149992     -3.825547      4.501787
  N      -7.929441     -2.476485      4.999921
  C      -8.411347     -1.352276      4.353263
  C      -9.356180     -1.414454      3.306606
  C      -9.820024     -0.232826      2.721348
  C      -9.380868      1.021483      3.140350
  C      -8.437818      1.082450      4.175773
  S      -7.795498      2.598595      4.792506
  C      -7.953688     -0.080364      4.766598
  C      -0.336639     -5.920108      7.512229
  C      -1.287215     -4.736391      7.260345
  C      -2.764914     -5.053073      6.961675
  C      -3.353335     -6.041306      7.968952
  N      -4.765422     -6.296844      7.673040
  C      -5.411576     -7.287494      8.421884
  C      -5.987726     -8.406703      7.806844
  C      -6.670041     -9.352459      8.569613
  C      -6.776510     -9.232187      9.945751
  C      -6.182535     -8.127572     10.574209
  S      -6.252342     -7.879336     12.330513
  C      -5.512059     -7.160738      9.820142
  H      -1.736088      0.137388      0.951956
  H      -2.833274      0.284825      2.354524
  H      -3.499218      0.085375      0.715280
  H      -1.752315     -2.018265      2.156634
  H      -2.521488     -2.202910      0.563492
  H      -4.003360     -1.765376      3.222930
  H      -4.980075     -2.156408      0.386105
  H      -5.871786     -2.960104      1.693640
  H      -5.925202     -0.612666      2.745128
  H      -6.076651     -1.102078     -0.951828
  H      -6.663239      0.746778     -2.470345
  H      -7.144207      3.030356     -1.610413
  H      -7.356834      4.686429     -0.009546
  H      -6.339935      1.631771      2.412768
  H      -9.530646     -6.198462      7.598215
  H      -9.597474     -4.583449      6.847514
  H      -8.235338     -5.014010      7.925784
  H      -8.757476     -6.450493      5.223899
  H      -7.387645     -6.704166      6.345012
  H      -6.804520     -4.277504      6.111224
  H      -9.217182     -4.077902      4.595636
  H      -7.889582     -3.903327      3.429202
  H      -7.047010     -2.338210      5.515724
  H      -9.716523     -2.377477      2.952105
  H     -10.544770     -0.293842      1.907913
  H      -9.749065      1.930825      2.664770
  H      -8.377164      3.397233      3.866988
  H      -7.226636     -0.022965      5.584470
  H      -0.236714     -6.587027      6.625997
  H      -0.663652     -6.540111      8.375053
  H       0.663589     -5.544578      7.748075
  H      -1.284917     -4.074769      8.154055
  H      -0.907800     -4.120625      6.421483
  H      -3.310483     -4.110250      7.100765
  H      -2.787384     -6.987446      7.968841
  H      -3.249042     -5.612381      8.972369
  H      -4.884886     -6.432647      6.668229
  H      -5.879554     -8.529655      6.739548
  H      -7.110217    -10.212835      8.087021
  H      -7.300728     -9.984117     10.534584
  H      -7.049037     -8.970574     12.549245
  H      -5.085247     -6.281914     10.312009
  N      -4.688266     -3.009438      5.288427
  N      -4.977303     -2.002394      5.981548
  H      -4.961638     -1.130128      5.399198
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.629205793904
  N      -3.704629     -3.756032      2.644291
  C      -3.383736     -4.672097      1.549684
  C      -3.038089     -6.041095      2.116078
  N      -4.003134     -6.411245      3.176028
  C      -5.335823     -6.768795      2.635615
  C      -6.415311     -6.560815      3.690015
  N      -6.157183     -5.332301      4.445851
  Mo     -4.349814     -4.532209      4.371750
  N      -3.065218     -5.458539      5.568502
  C      -2.490919     -6.722662      5.097970
  C      -3.456026     -7.404989      4.129874
  H      -2.308264     -7.416714      5.934085
  H      -1.509984     -6.559074      4.613395
  H      -4.304093     -7.809735      4.697716
  H      -2.974071     -8.240000      3.594327
  H      -7.388361     -6.510567      3.171004
  H      -6.475060     -7.442509      4.358084
  H      -5.523013     -6.090088      1.795338
  H      -5.345142     -7.803212      2.251174
  H      -2.512376     -4.321583      0.971081
  H      -4.220711     -4.745883      0.824756
  H      -2.047886     -5.992699      2.588378
  H      -3.006315     -6.809922      1.324120
  C      -2.651060     -0.241725      1.370379
  C      -2.630178     -1.764385      1.543749
  C      -3.875277     -2.342465      2.255756
  C      -5.200967     -2.115181      1.443498
  N      -5.837615     -0.852160      1.749430
  C      -6.139003      0.151504      0.870270
  C      -6.218469     -0.047036     -0.520516
  C      -6.560138      1.014296     -1.355653
  C      -6.843047      2.280798     -0.855948
  C      -6.764571      2.480992      0.532484
  S      -7.118997      4.057753      1.280012
  C      -6.401608      1.437114      1.378178
  C      -8.937878     -5.413182      7.108630
  C      -8.104258     -5.955143      5.943631
  C      -7.284951     -4.842863      5.266985
  C      -8.173194     -3.847574      4.479650
  N      -7.939363     -2.511342      4.974815
  C      -8.416691     -1.396289      4.351115
  C      -9.390723     -1.458708      3.336345
  C      -9.867747     -0.290173      2.773750
  C      -9.409205      0.954089      3.179888
  C      -8.429385      1.022113      4.182402
  S      -7.757618      2.563549      4.759409
  C      -7.935047     -0.137779      4.757374
  C      -0.298301     -5.827696      7.500021
  C      -1.270597     -4.692732      7.213721
  C      -2.764534     -5.038276      6.941624
  C      -3.347050     -6.029063      7.969894
  N      -4.756798     -6.292996      7.685782
  C      -5.409134     -7.272889      8.447823
  C      -6.009615     -8.393268      7.823534
  C      -6.720690     -9.326776      8.576929
  C      -6.823709     -9.188650      9.966518
  C      -6.213702     -8.081124     10.593972
  S      -6.325539     -7.814366     12.316953
  C      -5.519449     -7.129974      9.842237
  H      -1.706332      0.102834      0.933979
  H      -2.780840      0.264671      2.327176
  H      -3.469515      0.100338      0.700413
  H      -1.734702     -2.068490      2.139437
  H      -2.523587     -2.225424      0.547682
  H      -3.987055     -1.788988      3.202370
  H      -4.988180     -2.139866      0.350593
  H      -5.892387     -2.966960      1.664910
  H      -5.907262     -0.614031      2.728624
  H      -6.044641     -1.030709     -0.949415
  H      -6.623816      0.840316     -2.434388
  H      -7.124623      3.095704     -1.523083
  H      -7.363168      4.721071      0.121235
  H      -6.331329      1.604852      2.448444
  H      -9.544154     -6.207277      7.567879
  H      -9.622145     -4.603299      6.794074
  H      -8.265851     -4.999683      7.891054
  H      -8.746655     -6.476353      5.211671
  H      -7.395856     -6.701288      6.345069
  H      -6.821775     -4.278701      6.088758
  H      -9.252654     -4.106116      4.594371
  H      -7.928706     -3.931191      3.392459
  H      -7.056450     -2.376330      5.470602
  H      -9.769533     -2.417710      2.993413
  H     -10.618824     -0.351990      1.985815
  H      -9.785188      1.855830      2.719542
  H      -8.351705      3.347213      3.844876
  H      -7.187082     -0.083981      5.547251
  H      -0.210058     -6.514804      6.669101
  H      -0.598071     -6.397473      8.369269
  H       0.717727     -5.423489      7.704863
  H      -1.252854     -4.014218      8.069108
  H      -0.912575     -4.108565      6.361184
  H      -3.322570     -4.096126      7.066003
  H      -2.774163     -6.971422      7.977885
  H      -3.246603     -5.592605      8.965398
  H      -4.882250     -6.439155      6.682269
  H      -5.913088     -8.529050      6.739797
  H      -7.195372    -10.189648      8.074549
  H      -7.378706     -9.930663     10.543072
  H      -7.072832     -8.883432     12.632777
  H      -5.097096     -6.254556     10.315251
  N      -4.657686     -3.019761      5.266668
  N      -4.914498     -1.988763      5.951650
  H      -4.880671     -1.145319      5.392637
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.631658952381
  N      -3.727868     -3.723642      2.672628
  C      -3.417405     -4.633785      1.568846
  C      -3.068230     -6.007980      2.123292
  N      -4.027589     -6.381323      3.192755
  C      -5.364963     -6.733487      2.658180
  C      -6.438818     -6.527555      3.720460
  N      -6.172521     -5.303731      4.481298
  Mo     -4.361572     -4.506824      4.407090
  N      -3.070797     -5.445711      5.593849
  C      -2.497719     -6.709161      5.105638
  C      -3.472519     -7.383906      4.137033
  H      -2.307529     -7.412007      5.936208
  H      -1.518887     -6.542605      4.613649
  H      -4.317545     -7.791406      4.710047
  H      -2.994885     -8.217636      3.590042
  H      -7.415378     -6.471202      3.204725
  H      -6.499472     -7.412168      4.386130
  H      -5.556407     -6.048865      1.821098
  H      -5.377972     -7.766331      2.267622
  H      -2.552708     -4.278417      0.982096
  H      -4.262437     -4.703398      0.852762
  H      -2.070570     -5.966936      2.586215
  H      -3.046639     -6.772230      1.323813
  C      -2.687384     -0.205976      1.424408
  C      -2.665314     -1.737070      1.585556
  C      -3.897540     -2.316881      2.286134
  C      -5.206117     -2.095085      1.477004
  N      -5.828817     -0.814686      1.761095
  C      -6.131193      0.167762      0.844808
  C      -6.221054     -0.072702     -0.546125
  C      -6.565719      0.964593     -1.416573
  C      -6.842566      2.250254     -0.952583
  C      -6.751612      2.494084      0.432687
  S      -7.094524      4.096185      1.133415
  C      -6.383954      1.474444      1.311992
  C      -8.973102     -5.413892      7.093239
  C      -8.128868     -5.936282      5.947919
  C      -7.307226     -4.817050      5.293158
  C      -8.181556     -3.817629      4.493368
  N      -7.955337     -2.480229      4.986592
  C      -8.411349     -1.364923      4.343679
  C      -9.348499     -1.436348      3.293318
  C      -9.799472     -0.262349      2.680321
  C      -9.349034      0.996277      3.076116
  C      -8.410001      1.071385      4.120479
  S      -7.759642      2.632278      4.693021
  C      -7.942838     -0.095811      4.745004
  C      -0.308825     -5.900061      7.482709
  C      -1.280080     -4.733484      7.259328
  C      -2.764598     -5.055529      6.979231
  C      -3.328396     -6.071716      7.991755
  N      -4.741385     -6.336111      7.706337
  C      -5.380754     -7.331671      8.454302
  C      -6.001519     -8.430600      7.823004
  C      -6.680306     -9.378471      8.589422
  C      -6.736793     -9.276489      9.992721
  C      -6.113028     -8.191401     10.622098
  S      -6.127152     -7.968758     12.401845
  C      -5.447806     -7.226897      9.857883
  H      -1.743516      0.161740      0.999205
  H      -2.829914      0.296654      2.394668
  H      -3.492458      0.120944      0.756135
  H      -1.784515     -2.032762      2.173978
  H      -2.560731     -2.198719      0.596591
  H      -4.016894     -1.761181      3.227189
  H      -4.992891     -2.142638      0.408709
  H      -5.894081     -2.931560      1.702413
  H      -5.892380     -0.553257      2.734535
  H      -6.056403     -1.070301     -0.943034
  H      -6.641223      0.759488     -2.486084
  H      -7.128076      3.045126     -1.643832
  H      -7.370728      4.716057     -0.035561
  H      -6.306081      1.677719      2.381873
  H      -9.582659     -6.215475      7.529440
  H      -9.640169     -4.610550      6.768695
  H      -8.340259     -5.012079      7.881083
  H      -8.758092     -6.443156      5.207981
  H      -7.420537     -6.692651      6.347491
  H      -6.856191     -4.251106      6.124438
  H      -9.248438     -4.062872      4.584657
  H      -7.922757     -3.906163      3.427760
  H      -7.092225     -2.360003      5.506304
  H      -9.714796     -2.405977      2.954177
  H     -10.519031     -0.332219      1.861031
  H      -9.703209      1.904148      2.575339
  H      -8.338110      3.412633      3.731008
  H      -7.224564     -0.036568      5.561292
  H      -0.206942     -6.546318      6.598426
  H      -0.616079     -6.527229      8.331153
  H       0.691839     -5.508167      7.718591
  H      -1.266715     -4.094246      8.161629
  H      -0.927442     -4.105447      6.422709
  H      -3.317818     -4.117127      7.134721
  H      -2.735628     -7.018682      7.965373
  H      -3.222374     -5.663003      9.014464
  H      -4.875960     -6.460269      6.693321
  H      -5.943508     -8.540284      6.720193
  H      -7.164446    -10.226431      8.086722
  H      -7.257724    -10.028578     10.586535
  H      -6.907107     -9.050330     12.661788
  H      -4.990800     -6.366839     10.354186
  N      -4.701025     -3.004442      5.310921
  N      -4.990792     -1.995261      5.998049
  H      -4.979405     -1.140462      5.429636
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.630632552668
  N      -3.724956     -3.712154      2.692368
  C      -3.411034     -4.619179      1.586886
  C      -3.066859     -5.998950      2.132311
  N      -4.027896     -6.379401      3.193025
  C      -5.364730     -6.729392      2.656626
  C      -6.437463     -6.525821      3.720955
  N      -6.169025     -5.305303      4.483612
  Mo     -4.361551     -4.508590      4.409572
  N      -3.078510     -5.453754      5.598294
  C      -2.507542     -6.715473      5.107779
  C      -3.477977     -7.385181      4.132838
  H      -2.322624     -7.422173      5.933485
  H      -1.528909     -6.546843      4.622265
  H      -4.325377     -7.795726      4.699092
  H      -2.999697     -8.218325      3.583395
  H      -7.416658     -6.467339      3.207255
  H      -6.497000     -7.411339      4.384094
  H      -5.556007     -6.040541      1.819826
  H      -5.379139     -7.764298      2.262159
  H      -2.544349     -4.261338      1.005492
  H      -4.253386     -4.685942      0.867416
  H      -2.073662     -5.961417      2.600155
  H      -3.042208     -6.759279      1.329685
  C      -2.713238     -0.225735      1.426192
  C      -2.647322     -1.725119      1.607161
  C      -3.895467     -2.308576      2.301723
  C      -5.196367     -2.102470      1.480369
  N      -5.831603     -0.841897      1.752907
  C      -6.135229      0.141601      0.832839
  C      -6.222065     -0.103950     -0.559579
  C      -6.571293      0.934050     -1.423349
  C      -6.843906      2.226349     -0.961974
  C      -6.746151      2.473678      0.413258
  S      -7.067523      4.075175      1.101057
  C      -6.389824      1.457640      1.299377
  C      -8.933481     -5.391566      7.169819
  C      -8.109839     -5.931777      5.993753
  C      -7.289291     -4.819289      5.313188
  C      -8.172127     -3.820950      4.518724
  N      -7.929795     -2.453301      4.984268
  C      -8.406483     -1.331762      4.313013
  C      -9.349035     -1.407905      3.261773
  C      -9.811693     -0.231349      2.658450
  C      -9.375506      1.031796      3.065862
  C      -8.437422      1.107279      4.107998
  S      -7.804389      2.632997      4.710951
  C      -7.952716     -0.049576      4.715722
  C      -0.298254     -5.900236      7.492278
  C      -1.285011     -4.736270      7.262580
  C      -2.769846     -5.064841      6.982770
  C      -3.342199     -6.056810      7.989110
  N      -4.749501     -6.339276      7.690515
  C      -5.388462     -7.337872      8.430839
  C      -6.005750     -8.431566      7.798573
  C      -6.691669     -9.388165      8.546465
  C      -6.763686     -9.305624      9.924761
  C      -6.122994     -8.228316     10.574732
  S      -6.141232     -8.028324     12.342442
  C      -5.448513     -7.250275      9.833702
  H      -1.758090      0.148285      1.006859
  H      -2.895664      0.290717      2.395328
  H      -3.513092      0.057414      0.745549
  H      -1.772443     -1.983708      2.207267
  H      -2.502648     -2.196738      0.612290
  H      -4.030122     -1.751552      3.244001
  H      -4.968082     -2.153265      0.409732
  H      -5.881171     -2.932804      1.705164
  H      -5.915711     -0.577851      2.746340
  H      -6.053494     -1.107381     -0.961686
  H      -6.647467      0.727186     -2.489353
  H      -7.125532      3.020249     -1.653541
  H      -7.325565      4.690165     -0.078543
  H      -6.315063      1.669893      2.374506
  H      -9.542306     -6.185271      7.629678
  H      -9.618208     -4.587144      6.859156
  H      -8.268246     -4.985796      7.946214
  H      -8.765452     -6.444318      5.263911
  H      -7.397091     -6.684425      6.389160
  H      -6.821923     -4.253629      6.134800
  H      -9.245538     -4.072281      4.636151
  H      -7.931860     -3.918607      3.431682
  H      -7.055293     -2.312404      5.511942
  H      -9.709433     -2.376999      2.918691
  H     -10.533769     -0.303735      1.841889
  H      -9.743654      1.935636      2.576677
  H      -8.383647      3.420243      3.767262
  H      -7.229343      0.015169      5.540817
  H      -0.211072     -6.548245      6.611858
  H      -0.588924     -6.534932      8.356859
  H       0.705943     -5.518707      7.705837
  H      -1.269409     -4.087257      8.149501
  H      -0.932429     -4.112268      6.423458
  H      -3.318594     -4.129417      7.130345
  H      -2.760479     -6.986646      7.996168
  H      -3.245050     -5.621883      8.986481
  H      -4.874867     -6.462005      6.683570
  H      -5.921755     -8.529689      6.730930
  H      -7.155397    -10.229097      8.053928
  H      -7.291966    -10.066753     10.501425
  H      -6.885357     -9.102990     12.617285
  H      -4.984938     -6.391346     10.347033
  N      -4.703565     -3.001320      5.315330
  N      -5.003236     -1.992211      6.001009
  H      -4.980194     -1.111272      5.416230
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.631968846961
  N      -3.744786     -3.713478      2.696793
  C      -3.443597     -4.626227      1.594399
  C      -3.099363     -6.000214      2.144714
  N      -4.050802     -6.372623      3.216870
  C      -5.391345     -6.730297      2.698276
  C      -6.455071     -6.518666      3.768992
  N      -6.183561     -5.290436      4.517959
  Mo     -4.374017     -4.496326      4.425861
  N      -3.080555     -5.432074      5.603232
  C      -2.507024     -6.690279      5.113790
  C      -3.488461     -7.369931      4.157077
  H      -2.305869     -7.390061      5.941191
  H      -1.535011     -6.517380      4.612647
  H      -4.328495     -7.778198      4.737909
  H      -3.015017     -8.203022      3.607567
  H      -7.436789     -6.468076      3.263794
  H      -6.508775     -7.396494      4.442307
  H      -5.590271     -6.053702      1.858277
  H      -5.407602     -7.766097      2.316592
  H      -2.579860     -4.277051      1.005034
  H      -4.292398     -4.691777      0.883231
  H      -2.102179     -5.960343      2.601658
  H      -3.084276     -6.764686      1.347559
  C      -2.631387     -0.235594      1.434411
  C      -2.642639     -1.759596      1.621032
  C      -3.904188     -2.310791      2.305846
  C      -5.200996     -2.083078      1.483164
  N      -5.818035     -0.804247      1.744043
  C      -6.133903      0.164118      0.818902
  C      -6.242303     -0.096021     -0.564673
  C      -6.595119      0.930936     -1.441400
  C      -6.859692      2.222907     -0.995899
  C      -6.749776      2.483445      0.378436
  S      -7.072200      4.086144      1.054797
  C      -6.376149      1.478753      1.270668
  C      -8.952557     -5.357110      7.194264
  C      -8.125789     -5.907414      6.028276
  C      -7.305930     -4.800523      5.340631
  C      -8.182465     -3.812872      4.541839
  N      -7.938442     -2.453335      4.988628
  C      -8.408361     -1.343298      4.315717
  C      -9.336716     -1.423192      3.259728
  C      -9.780860     -0.253120      2.641768
  C      -9.337545      1.006234      3.036749
  C      -8.412298      1.086568      4.084391
  S      -7.764967      2.614327      4.670410
  C      -7.949505     -0.064810      4.708636
  C      -0.315324     -5.838117      7.490124
  C      -1.302557     -4.683125      7.274595
  C      -2.782537     -5.038984      6.986784
  C      -3.342382     -6.064395      7.989687
  N      -4.743700     -6.362818      7.691409
  C      -5.367542     -7.371692      8.423608
  C      -6.001829     -8.447595      7.768157
  C      -6.671645     -9.417804      8.503706
  C      -6.711041     -9.365181      9.890579
  C      -6.076957     -8.302812     10.542126
  S      -6.101712     -8.136396     12.276945
  C      -5.412797     -7.312738      9.821569
  H      -1.676234      0.086231      1.020507
  H      -2.764293      0.273241      2.379304
  H      -3.422534      0.126203      0.753910
  H      -1.770644     -2.083709      2.227631
  H      -2.529003     -2.220368      0.634546
  H      -4.034709     -1.753765      3.238711
  H      -4.968891     -2.150789      0.413915
  H      -5.899102     -2.902207      1.712839
  H      -5.880908     -0.520320      2.717480
  H      -6.080378     -1.101537     -0.955536
  H      -6.675237      0.711845     -2.512862
  H      -7.145885      3.008128     -1.698049
  H      -7.379393      4.691888     -0.119604
  H      -6.282757      1.698513      2.339763
  H      -9.561725     -6.148097      7.656973
  H      -9.636219     -4.550463      6.876330
  H      -8.286117     -4.944256      7.970899
  H      -8.775884     -6.429044      5.302716
  H      -7.414061     -6.656788      6.432429
  H      -6.840165     -4.231645      6.155913
  H      -9.247975     -4.043846      4.658315
  H      -7.938687     -3.934632      3.476032
  H      -7.068091     -2.312308      5.525739
  H      -9.699460     -2.391053      2.923119
  H     -10.492453     -0.328424      1.820390
  H      -9.689419      1.905405      2.534068
  H      -8.353771      3.394581      3.744966
  H      -7.234939      0.001751      5.534899
  H      -0.209786     -6.475715      6.594770
  H      -0.615778     -6.486388      8.333367
  H       0.681747     -5.439707      7.725852
  H      -1.303043     -4.042173      8.175492
  H      -0.950087     -4.040021      6.447734
  H      -3.353993     -4.106864      7.140867
  H      -2.741013     -6.999263      7.976975
  H      -3.253893     -5.644214      9.004712
  H      -4.869430     -6.480641      6.685026
  H      -5.957429     -8.520102      6.677068
  H      -7.168493    -10.246173      7.978633
  H      -7.233995    -10.135737     10.450916
  H      -6.881292     -9.227799     12.492195
  H      -4.959431     -6.468488     10.334293
  N      -4.700894     -2.988491      5.332600
  N      -4.991737     -1.980081      6.021827
  H      -4.962193     -1.110995      5.446986
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.630256224053
  N      -3.739336     -3.722568      2.672777
  C      -3.436453     -4.630317      1.563588
  C      -3.087420     -6.007734      2.113242
  N      -4.042876     -6.383570      3.183404
  C      -5.379545     -6.734597      2.648931
  C      -6.451110     -6.529610      3.711558
  N      -6.183859     -5.308334      4.475375
  Mo     -4.373192     -4.511695      4.400840
  N      -3.084741     -5.455881      5.585473
  C      -2.512068     -6.716082      5.091566
  C      -3.486964     -7.388557      4.124619
  H      -2.315349     -7.421097      5.918045
  H      -1.537130     -6.545430      4.595501
  H      -4.329988     -7.798311      4.696128
  H      -3.010299     -8.219690      3.576394
  H      -7.427516     -6.471134      3.198140
  H      -6.510811     -7.416774      4.373917
  H      -5.571453     -6.049591      1.812472
  H      -5.392710     -7.767301      2.258110
  H      -2.572718     -4.276095      0.974648
  H      -4.284559     -4.694373      0.850509
  H      -2.089072     -5.970462      2.573515
  H      -3.069801     -6.769071      1.312125
  C      -2.673418     -0.165861      1.489882
  C      -2.646439     -1.695481      1.628458
  C      -3.899019     -2.300176      2.300506
  C      -5.198408     -2.066385      1.454189
  N      -5.807643     -0.784014      1.734418
  C      -6.113503      0.193370      0.829859
  C      -6.205029     -0.043029     -0.553888
  C      -6.550149      0.994128     -1.416506
  C      -6.824584      2.273660     -0.950160
  C      -6.732683      2.512614      0.431883
  S      -7.075935      4.109478      1.139278
  C      -6.364767      1.492609      1.301099
  C      -8.983533     -5.410783      7.088766
  C      -8.130433     -5.939388      5.951387
  C      -7.318525     -4.820949      5.286512
  C      -8.209669     -3.832857      4.489085
  N      -7.960796     -2.501176      4.957802
  C      -8.408972     -1.396357      4.317991
  C      -9.356411     -1.474265      3.278652
  C      -9.809516     -0.313300      2.669973
  C      -9.349096      0.939864      3.054242
  C      -8.396743      1.025591      4.087241
  S      -7.729047      2.600466      4.629143
  C      -7.930979     -0.133480      4.713662
  C      -0.324730     -5.888199      7.451133
  C      -1.295034     -4.731721      7.241696
  C      -2.775993     -5.064409      6.969077
  C      -3.327287     -6.075344      7.989715
  N      -4.731696     -6.367566      7.707040
  C      -5.375725     -7.352477      8.469958
  C      -6.039646     -8.436481      7.858430
  C      -6.724045     -9.371767      8.642727
  C      -6.740248     -9.272654     10.050004
  C      -6.068891     -8.202582     10.662972
  S      -6.026127     -7.984260     12.444152
  C      -5.400904     -7.251462      9.878154
  H      -1.713431      0.213135      1.092438
  H      -2.849604      0.326717      2.470648
  H      -3.465808      0.159546      0.798256
  H      -1.772864     -1.989306      2.237211
  H      -2.510859     -2.145899      0.624206
  H      -4.035520     -1.759604      3.262137
  H      -4.961675     -2.105429      0.367792
  H      -5.914121     -2.902830      1.666561
  H      -5.875732     -0.527467      2.705042
  H      -6.039324     -1.037409     -0.953799
  H      -6.623842      0.791185     -2.487341
  H      -7.109274      3.069214     -1.636702
  H      -7.352715      4.734339     -0.022880
  H      -6.284036      1.690023      2.361818
  H      -9.582891     -6.212983      7.537572
  H      -9.663252     -4.616023      6.754456
  H      -8.348558     -4.988646      7.874320
  H      -8.751673     -6.460332      5.215901
  H      -7.422705     -6.683248      6.361052
  H      -6.868268     -4.248274      6.112784
  H      -9.283551     -4.073999      4.612586
  H      -7.978367     -3.936079      3.411706
  H      -7.103803     -2.382724      5.478472
  H      -9.732874     -2.442345      2.949327
  H     -10.538887     -0.387627      1.860229
  H      -9.702534      1.837946      2.553680
  H      -8.315863      3.365324      3.672836
  H      -7.207750     -0.072757      5.522070
  H      -0.229136     -6.529721      6.564586
  H      -0.621986     -6.511175      8.291076
  H       0.677659     -5.492592      7.681324
  H      -1.277434     -4.095006      8.146766
  H      -0.950815     -4.101559      6.409269
  H      -3.332876     -4.129207      7.124946
  H      -2.725655     -7.006093      7.984948
  H      -3.228714     -5.645834      8.996219
  H      -4.869949     -6.496596      6.697053
  H      -6.006142     -8.546386      6.760749
  H      -7.240827    -10.208298      8.153668
  H      -7.265245    -10.015852     10.657666
  H      -6.807694     -9.049759     12.751858
  H      -4.914070     -6.405976     10.357366
  N      -4.690226     -3.007467      5.307584
  N      -4.963457     -1.986014      5.997322
  H      -4.925698     -1.142977      5.445856
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.633689573949
  N      -3.747760     -3.702599      2.712519
  C      -3.453240     -4.608973      1.601563
  C      -3.111975     -5.989259      2.142160
  N      -4.064655     -6.364260      3.213649
  C      -5.406061     -6.714098      2.688878
  C      -6.470775     -6.504910      3.759139
  N      -6.195558     -5.282654      4.517076
  Mo     -4.382849     -4.494721      4.435657
  N      -3.093354     -5.445703      5.611542
  C      -2.523159     -6.702973      5.110912
  C      -3.505215     -7.371716      4.147593
  H      -2.322373     -7.410562      5.933035
  H      -1.551504     -6.529863      4.610118
  H      -4.346666     -7.781513      4.723491
  H      -3.033558     -8.203548      3.592091
  H      -7.452056     -6.446670      3.252134
  H      -6.528700     -7.387910      4.426011
  H      -5.602194     -6.030373      1.851907
  H      -5.424562     -7.748396      2.299673
  H      -2.590380     -4.257606      1.010635
  H      -4.304689     -4.666940      0.892482
  H      -2.111955     -5.958386      2.598739
  H      -3.101568     -6.748622      1.337906
  C      -2.670081     -0.187618      1.501869
  C      -2.654248     -1.712960      1.660867
  C      -3.907226     -2.292023      2.332323
  C      -5.197537     -2.066472      1.496518
  N      -5.805970     -0.778485      1.748887
  C      -6.114065      0.177592      0.805069
  C      -6.217363     -0.108175     -0.578347
  C      -6.572006      0.904288     -1.475378
  C      -6.845037      2.208472     -1.046930
  C      -6.738162      2.496619      0.329098
  S      -7.080505      4.119814      0.991572
  C      -6.359598      1.503619      1.235471
  C      -8.961457     -5.348096      7.195952
  C      -8.137800     -5.894693      6.022687
  C      -7.319982     -4.788157      5.337178
  C      -8.205131     -3.804826      4.532022
  N      -7.941277     -2.447655      4.969960
  C      -8.396421     -1.341577      4.296748
  C      -9.327374     -1.426990      3.238980
  C      -9.769065     -0.260735      2.609163
  C      -9.319720      1.002140      2.993763
  C      -8.391661      1.090240      4.046444
  S      -7.743744      2.641997      4.612423
  C      -7.930991     -0.064003      4.685437
  C      -0.288063     -5.844301      7.471727
  C      -1.300169     -4.707422      7.266993
  C      -2.787431     -5.063578      6.997042
  C      -3.336173     -6.090278      8.003044
  N      -4.737907     -6.393377      7.709359
  C      -5.363218     -7.404984      8.440055
  C      -6.030177     -8.463430      7.783231
  C      -6.703974     -9.435270      8.520364
  C      -6.716364     -9.400993      9.915829
  C      -6.034547     -8.357654     10.581520
  S      -5.976800     -8.220502     12.365113
  C      -5.370864     -7.367138      9.849498
  H      -1.712054      0.172466      1.102243
  H      -2.835404      0.313926      2.469393
  H      -3.455963      0.144763      0.816307
  H      -1.788081     -2.014063      2.266711
  H      -2.524848     -2.170110      0.669122
  H      -4.046337     -1.742090      3.275442
  H      -4.961576     -2.133485      0.431151
  H      -5.902478     -2.887445      1.721739
  H      -5.874281     -0.490055      2.720684
  H      -6.057816     -1.121059     -0.946102
  H      -6.660150      0.666113     -2.536210
  H      -7.139867      2.982879     -1.758861
  H      -7.386495      4.702391     -0.193939
  H      -6.270007      1.742579      2.300530
  H      -9.569517     -6.140876      7.652639
  H      -9.646153     -4.539793      6.882098
  H      -8.295391     -4.940313      7.976883
  H      -8.793174     -6.407446      5.295458
  H      -7.423470     -6.647460      6.417513
  H      -6.855752     -4.211374      6.152070
  H      -9.277732     -4.037533      4.662286
  H      -7.974757     -3.930996      3.454088
  H      -7.080157     -2.318023      5.502665
  H      -9.695396     -2.399330      2.910794
  H     -10.483454     -0.340473      1.786223
  H      -9.669555      1.900273      2.481946
  H      -8.322805      3.415472      3.649567
  H      -7.215526      0.005024      5.512094
  H      -0.188680     -6.473701      6.591927
  H      -0.564209     -6.489524      8.314084
  H       0.715621     -5.432869      7.691536
  H      -1.286307     -4.076111      8.161106
  H      -0.970020     -4.063926      6.436204
  H      -3.355360     -4.136495      7.156366
  H      -2.728165     -7.017693      7.988133
  H      -3.244718     -5.672827      9.015363
  H      -4.871377     -6.497431      6.697276
  H      -6.001431     -8.524847      6.691904
  H      -7.212191    -10.250532      8.002293
  H      -7.235255    -10.173871     10.484382
  H      -6.746187     -9.298004     12.625705
  H      -4.873657     -6.540355     10.376266
  N      -4.712338     -2.997422      5.352202
  N      -5.011043     -2.001169      6.052190
  H      -4.996213     -1.127301      5.494111
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.631109901649
  N      -3.766536     -3.698427      2.710398
  C      -3.469441     -4.606278      1.600255
  C      -3.116020     -5.984877      2.143759
  N      -4.064255     -6.363148      3.220034
  C      -5.406699     -6.716603      2.699012
  C      -6.468963     -6.512065      3.775541
  N      -6.193883     -5.289258      4.533935
  Mo     -4.385904     -4.490748      4.440981
  N      -3.095052     -5.436430      5.619291
  C      -2.521911     -6.694311      5.118657
  C      -3.502169     -7.367815      4.155947
  H      -2.319169     -7.401363      5.939962
  H      -1.551016     -6.518771      4.618329
  H      -4.342388     -7.779546      4.732619
  H      -3.028940     -8.198948      3.602598
  H      -7.453226     -6.456075      3.272299
  H      -6.520833     -7.397029      4.441415
  H      -5.608545     -6.031821      1.862490
  H      -5.422617     -7.751200      2.308561
  H      -2.611767     -4.248954      1.004596
  H      -4.323312     -4.672751      0.895203
  H      -2.116217     -5.947652      2.595562
  H      -3.104158     -6.745000      1.342394
  C      -2.656169     -0.223242      1.477719
  C      -2.641908     -1.730233      1.660677
  C      -3.919422     -2.292687      2.323127
  C      -5.203889     -2.063445      1.479684
  N      -5.803469     -0.777578      1.733185
  C      -6.118675      0.184501      0.803346
  C      -6.221382     -0.078183     -0.579491
  C      -6.573685      0.945562     -1.454452
  C      -6.834887      2.237177     -1.013674
  C      -6.723438      2.500180      0.353451
  S      -7.025933      4.103069      1.014016
  C      -6.361841      1.500405      1.250438
  C      -8.971579     -5.371042      7.191327
  C      -8.125539     -5.912139      6.052743
  C      -7.315548     -4.798109      5.357767
  C      -8.200641     -3.815646      4.543976
  N      -7.946728     -2.434986      4.964570
  C      -8.410798     -1.324675      4.271475
  C      -9.339056     -1.414257      3.211843
  C      -9.785279     -0.249384      2.580166
  C      -9.346142      1.015066      2.967899
  C      -8.422977      1.105978      4.020697
  S      -7.788651      2.645858      4.593182
  C      -7.956708     -0.040294      4.658223
  C      -0.335484     -5.884295      7.453759
  C      -1.315383     -4.711537      7.288563
  C      -2.784960     -5.054094      7.004338
  C      -3.328504     -6.070523      8.004457
  N      -4.724190     -6.395462      7.707490
  C      -5.341111     -7.406240      8.447547
  C      -6.002266     -8.463225      7.801181
  C      -6.660409     -9.435404      8.548345
  C      -6.659869     -9.404381      9.941814
  C      -6.002120     -8.361967     10.583681
  S      -5.987793     -8.222434     12.317978
  C      -5.348878     -7.370188      9.850144
  H      -1.678481      0.117733      1.090130
  H      -2.841815      0.289349      2.433239
  H      -3.433151      0.103454      0.768654
  H      -1.782132     -2.026091      2.287974
  H      -2.487207     -2.196854      0.670104
  H      -4.067498     -1.739788      3.259872
  H      -4.958495     -2.127365      0.409907
  H      -5.919245     -2.874862      1.701207
  H      -5.878476     -0.498493      2.716719
  H      -6.058657     -1.084228     -0.968811
  H      -6.653662      0.724352     -2.521112
  H      -7.115799      3.019579     -1.716028
  H      -7.317298      4.699295     -0.165017
  H      -6.271233      1.725773      2.317179
  H      -9.568934     -6.167588      7.663050
  H      -9.656205     -4.594640      6.849615
  H      -8.336524     -4.933885      7.958328
  H      -8.758469     -6.450045      5.330029
  H      -7.414813     -6.646567      6.473120
  H      -6.857170     -4.216612      6.174893
  H      -9.272571     -4.054711      4.683113
  H      -7.979927     -3.949856      3.460533
  H      -7.086309     -2.286238      5.520369
  H      -9.702162     -2.384636      2.883740
  H     -10.495815     -0.332467      1.755374
  H      -9.699500      1.910295      2.453550
  H      -8.367071      3.410287      3.643829
  H      -7.250445      0.031169      5.489795
  H      -0.230503     -6.495189      6.519332
  H      -0.632583     -6.568472      8.283826
  H       0.651349     -5.500162      7.697076
  H      -1.310751     -4.093319      8.217128
  H      -0.970963     -4.048795      6.473801
  H      -3.348397     -4.127183      7.170949
  H      -2.718680     -6.984144      8.009094
  H      -3.243377     -5.634991      9.003681
  H      -4.857152     -6.509846      6.704291
  H      -5.982938     -8.521004      6.709580
  H      -7.172615    -10.249304      8.031268
  H      -7.174266    -10.175654     10.511449
  H      -6.745009     -9.307603     12.554210
  H      -4.877574     -6.540955     10.356787
  N      -4.711549     -2.977141      5.350555
  N      -5.004452     -1.950994      6.024292
  H      -4.959783     -1.083667      5.434343
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.634537662700
  N      -3.764528     -3.692433      2.721054
  C      -3.475307     -4.598606      1.608357
  C      -3.129461     -5.978853      2.146855
  N      -4.076255     -6.356864      3.221877
  C      -5.417989     -6.708555      2.702500
  C      -6.478449     -6.500059      3.775607
  N      -6.202103     -5.278557      4.533886
  Mo     -4.390872     -4.487214      4.445015
  N      -3.099552     -5.437918      5.616986
  C      -2.527803     -6.692643      5.111830
  C      -3.512216     -7.363719      4.153057
  H      -2.319975     -7.400998      5.930823
  H      -1.559824     -6.514809      4.606411
  H      -4.350387     -7.776082      4.731857
  H      -3.041445     -8.193502      3.596095
  H      -7.460452     -6.441323      3.272069
  H      -6.533763     -7.383954      4.441453
  H      -5.617450     -6.025751      1.865692
  H      -5.436569     -7.743341      2.314699
  H      -2.616165     -4.246167      1.012775
  H      -4.330808     -4.657311      0.904549
  H      -2.129047     -5.946669      2.598066
  H      -3.121919     -6.737173      1.343540
  C      -2.647999     -0.191701      1.522298
  C      -2.639389     -1.708797      1.689804
  C      -3.915287     -2.281733      2.341955
  C      -5.193650     -2.049694      1.486981
  N      -5.791734     -0.760360      1.727387
  C      -6.111992      0.188955      0.787690
  C      -6.227004     -0.097698     -0.588974
  C      -6.587056      0.912297     -1.480466
  C      -6.850371      2.212809     -1.057057
  C      -6.731487      2.500071      0.310286
  S      -7.051626      4.116340      0.960807
  C      -6.352890      1.512342      1.216717
  C      -8.985149     -5.351666      7.180518
  C      -8.141338     -5.897110      6.035334
  C      -7.328853     -4.787537      5.350441
  C      -8.212828     -3.807002      4.546095
  N      -7.950110     -2.449279      4.966780
  C      -8.402311     -1.346269      4.284671
  C      -9.328081     -1.434354      3.228190
  C      -9.761325     -0.272418      2.594818
  C      -9.307112      0.988696      2.973273
  C      -8.384184      1.080005      4.023304
  S      -7.727970      2.623666      4.583256
  C      -7.935937     -0.067221      4.667796
  C      -0.308187     -5.843604      7.453061
  C      -1.311763     -4.698567      7.276708
  C      -2.791436     -5.058374      7.003043
  C      -3.328891     -6.093312      8.006023
  N      -4.724266     -6.414905      7.708280
  C      -5.350881     -7.422884      8.438172
  C      -6.043076     -8.468323      7.791670
  C      -6.713701     -9.437992      8.534903
  C      -6.697781     -9.416022      9.923836
  C      -5.995711     -8.385755     10.574268
  S      -5.900410     -8.263825     12.346323
  C      -5.333592     -7.397096      9.840796
  H      -1.674975      0.153701      1.141546
  H      -2.833074      0.313747      2.480949
  H      -3.420092      0.144515      0.814946
  H      -1.782254     -2.012067      2.317355
  H      -2.485827     -2.167614      0.696365
  H      -4.068508     -1.735906      3.286670
  H      -4.940397     -2.124386      0.417420
  H      -5.913586     -2.858677      1.708686
  H      -5.861939     -0.465972      2.700383
  H      -6.067781     -1.110662     -0.960201
  H      -6.675956      0.672709     -2.543926
  H      -7.142834      2.984584     -1.769634
  H      -7.370484      4.697809     -0.220515
  H      -6.254949      1.752983      2.278444
  H      -9.585231     -6.148026      7.643648
  H      -9.671689     -4.560554      6.844991
  H      -8.341248     -4.922797      7.956802
  H      -8.775175     -6.425617      5.309249
  H      -7.428874     -6.638795      6.448707
  H      -6.871418     -4.211320      6.166022
  H      -9.280193     -4.027392      4.683196
  H      -7.989139     -3.945870      3.478134
  H      -7.094695     -2.314005      5.515497
  H      -9.700396     -2.404720      2.905057
  H     -10.471232     -0.354398      1.773047
  H      -9.648245      1.881958      2.456581
  H      -8.309026      3.392508      3.641428
  H      -7.228139      0.002603      5.497150
  H      -0.210302     -6.455997      6.545293
  H      -0.584971     -6.509640      8.283980
  H       0.688133     -5.442623      7.682981
  H      -1.300956     -4.079160      8.190355
  H      -0.982970     -4.039480      6.456655
  H      -3.365536     -4.133503      7.171823
  H      -2.709065     -7.014682      7.994336
  H      -3.244575     -5.669979      9.021088
  H      -4.860406     -6.520379      6.699217
  H      -6.031577     -8.521343      6.708325
  H      -7.243068    -10.243505      8.022981
  H      -7.212658    -10.187300     10.497180
  H      -6.680001     -9.339320     12.598755
  H      -4.817032     -6.581022     10.362410
  N      -4.713022     -2.985835      5.360894
  N      -5.005890     -1.979746      6.055669
  H      -4.957674     -1.112988      5.496057
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.631654009399
  N      -3.775452     -3.694388      2.724227
  C      -3.490715     -4.597006      1.607241
  C      -3.144357     -5.978497      2.142249
  N      -4.092868     -6.354613      3.217559
  C      -5.436894     -6.699428      2.692988
  C      -6.498881     -6.492751      3.766803
  N      -6.216341     -5.276708      4.532622
  Mo     -4.403968     -4.489982      4.449992
  N      -3.116866     -5.451422      5.622831
  C      -2.548402     -6.705876      5.111957
  C      -3.532478     -7.367847      4.145976
  H      -2.345257     -7.419257      5.928480
  H      -1.578200     -6.530464      4.609657
  H      -4.373722     -7.779824      4.720109
  H      -3.062708     -8.198210      3.585694
  H      -7.482243     -6.427675      3.262573
  H      -6.557227     -7.380627      4.427634
  H      -5.634151     -6.011138      1.859199
  H      -5.457258     -7.732344      2.298560
  H      -2.633194     -4.243144      1.009123
  H      -4.348449     -4.653742      0.905911
  H      -2.140493     -5.950260      2.593314
  H      -3.139479     -6.735683      1.335370
  C      -2.679496     -0.140380      1.576594
  C      -2.675387     -1.679451      1.704538
  C      -3.925732     -2.272883      2.356824
  C      -5.205732     -2.035788      1.501512
  N      -5.788739     -0.733634      1.747637
  C      -6.096309      0.207381      0.791773
  C      -6.191502     -0.100267     -0.588678
  C      -6.543768      0.897911     -1.504124
  C      -6.822308      2.209820     -1.095085
  C      -6.721324      2.520721      0.279260
  S      -7.069656      4.157939      0.918710
  C      -6.345437      1.540169      1.200893
  C      -8.971361     -5.320077      7.232836
  C      -8.152197     -5.875274      6.050568
  C      -7.335758     -4.774590      5.355509
  C      -8.228253     -3.797034      4.545501
  N      -7.935330     -2.436664      4.956480
  C      -8.366272     -1.339824      4.262332
  C      -9.289303     -1.443446      3.191916
  C      -9.727381     -0.288221      2.533394
  C      -9.285667      0.981542      2.905677
  C      -8.367542      1.089712      3.974600
  S      -7.746494      2.664590      4.525851
  C      -7.906824     -0.057128      4.642043
  C      -0.292642     -5.840832      7.438383
  C      -1.319968     -4.709713      7.269959
  C      -2.804093     -5.073284      7.007335
  C      -3.335925     -6.098939      8.015977
  N      -4.730080     -6.440590      7.726740
  C      -5.336070     -7.462223      8.466163
  C      -6.037155     -8.494868      7.806623
  C      -6.686630     -9.477299      8.553448
  C      -6.645459     -9.479451      9.962513
  C      -5.941384     -8.461763     10.623803
  S      -5.864435     -8.366664     12.387022
  C      -5.293993     -7.462263      9.885424
  H      -1.730043      0.227621      1.189468
  H      -2.841585      0.348567      2.548125
  H      -3.455466      0.205875      0.899567
  H      -1.818101     -1.990456      2.308797
  H      -2.546936     -2.126452      0.710880
  H      -4.071072     -1.732323      3.311031
  H      -4.960613     -2.100340      0.435116
  H      -5.929991     -2.852907      1.716312
  H      -5.856919     -0.443116      2.711586
  H      -6.029009     -1.118468     -0.938155
  H      -6.629069      0.642497     -2.560423
  H      -7.117000      2.973758     -1.819500
  H      -7.371182      4.721035     -0.273567
  H      -6.260742      1.794822      2.258380
  H      -9.571682     -6.110083      7.705389
  H      -9.668202     -4.515174      6.921732
  H      -8.290761     -4.901100      8.008621
  H      -8.813038     -6.393165      5.326376
  H      -7.438444     -6.624227      6.445720
  H      -6.866039     -4.192201      6.166749
  H      -9.307676     -4.024244      4.705219
  H      -8.025553     -3.940979      3.451650
  H      -7.089755     -2.314807      5.501690
  H      -9.654829     -2.423753      2.876528
  H     -10.434250     -0.382447      1.698848
  H      -9.633112      1.871860      2.372290
  H      -8.306141      3.416333      3.509876
  H      -7.205870      0.023949      5.484669
  H      -0.182010     -6.450774      6.543750
  H      -0.558741     -6.508337      8.264279
  H       0.706737     -5.413789      7.664987
  H      -1.306555     -4.098091      8.180474
  H      -1.005905     -4.044228      6.447465
  H      -3.372417     -4.153124      7.172540
  H      -2.709112     -7.003721      8.017010
  H      -3.255270     -5.668879      9.012729
  H      -4.869403     -6.533050      6.714583
  H      -6.065682     -8.528146      6.690502
  H      -7.229232    -10.272085      8.024011
  H      -7.157339    -10.259143     10.530501
  H      -6.642312     -9.443763     12.649081
  H      -4.788138     -6.657267     10.402991
  N      -4.724883     -2.996867      5.373152
  N      -5.022400     -1.998390      6.074047
  H      -4.995684     -1.125754      5.524948
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.635185269144
  N      -3.783686     -3.684791      2.736143
  C      -3.501674     -4.589364      1.620565
  C      -3.153885     -5.970492      2.155525
  N      -4.097165     -6.346869      3.235848
  C      -5.443044     -6.695732      2.721072
  C      -6.500111     -6.486547      3.799897
  N      -6.217512     -5.266231      4.558600
  Mo     -4.404449     -4.479580      4.465358
  N      -3.111822     -5.436824      5.632377
  C      -2.541613     -6.689793      5.120317
  C      -3.530557     -7.356957      4.163243
  H      -2.329442     -7.400990      5.936321
  H      -1.575529     -6.510988      4.610278
  H      -4.367559     -7.769127      4.744346
  H      -3.062969     -8.186383      3.602432
  H      -7.485016     -6.426021      3.300456
  H      -6.554321     -7.370974      4.465747
  H      -5.645442     -6.012429      1.885836
  H      -5.464098     -7.729306      2.332197
  H      -2.646281     -4.236354      1.019466
  H      -4.361584     -4.646493      0.922366
  H      -2.149662     -5.941188      2.601177
  H      -3.152481     -6.727777      1.350422
  C      -2.647456     -0.185683      1.553074
  C      -2.652256     -1.707113      1.718546
  C      -3.929682     -2.273638      2.359559
  C      -5.201582     -2.032738      1.502429
  N      -5.779739     -0.727013      1.735595
  C      -6.100104      0.209053      0.782018
  C      -6.215568     -0.095646     -0.592295
  C      -6.574939      0.902132     -1.499812
  C      -6.840356      2.208036     -1.091225
  C      -6.721505      2.514225      0.276037
  S      -7.052104      4.141695      0.914382
  C      -6.338967      1.537149      1.192994
  C      -8.984852     -5.314619      7.234136
  C      -8.150853     -5.868948      6.078186
  C      -7.341018     -4.764901      5.374713
  C      -8.230883     -3.796500      4.553387
  N      -7.947425     -2.426220      4.945167
  C      -8.385607     -1.331596      4.244238
  C      -9.302043     -1.433293      3.175646
  C      -9.732815     -0.279246      2.518378
  C      -9.289152      0.986963      2.888779
  C      -8.376149      1.093291      3.953321
  S      -7.741416      2.657479      4.500723
  C      -7.925359     -0.048865      4.619365
  C      -0.309143     -5.831625      7.441419
  C      -1.323356     -4.694208      7.287894
  C      -2.801087     -5.062452      7.018562
  C      -3.326051     -6.105353      8.019750
  N      -4.715847     -6.447714      7.724312
  C      -5.325643     -7.469683      8.448653
  C      -6.042419     -8.488681      7.782986
  C      -6.704972     -9.473208      8.510500
  C      -6.655740     -9.492270      9.906760
  C      -5.927799     -8.488536     10.577985
  S      -5.802929     -8.417786     12.349983
  C      -5.274912     -7.485583      9.856565
  H      -1.661064      0.160548      1.189943
  H      -2.846376      0.316936      2.514178
  H      -3.409009      0.156921      0.829232
  H      -1.802588     -2.017258      2.352505
  H      -2.495385     -2.167328      0.732339
  H      -4.085682     -1.728029      3.299045
  H      -4.949234     -2.114025      0.440556
  H      -5.929980     -2.834975      1.723568
  H      -5.843673     -0.425669      2.699439
  H      -6.060179     -1.112075     -0.946459
  H      -6.668882      0.648728     -2.557421
  H      -7.137524      2.970605     -1.811865
  H      -7.375342      4.705343     -0.274053
  H      -6.240481      1.790522      2.250637
  H      -9.580065     -6.106976      7.710959
  H      -9.678388     -4.528129      6.901208
  H      -8.329328     -4.877893      8.003304
  H      -8.796506     -6.403033      5.358866
  H      -7.435708     -6.606830      6.489921
  H      -6.880024     -4.173634      6.182959
  H      -9.304394     -4.017715      4.711782
  H      -8.025469     -3.957194      3.472496
  H      -7.101104     -2.290546      5.504150
  H      -9.668471     -2.408495      2.860255
  H     -10.434575     -0.371940      1.685482
  H      -9.629651      1.875492      2.353768
  H      -8.314405      3.408792      3.524592
  H      -7.228782      0.030681      5.458274
  H      -0.201090     -6.429454      6.525572
  H      -0.580950     -6.513374      8.258389
  H       0.683325     -5.417718      7.678905
  H      -1.313337     -4.089497      8.210626
  H      -1.005835     -4.020425      6.475679
  H      -3.378929     -4.142981      7.193628
  H      -2.693973     -7.014608      8.009674
  H      -3.247651     -5.682685      9.029688
  H      -4.857208     -6.537837      6.714821
  H      -6.061947     -8.509959      6.689089
  H      -7.254624    -10.257683      7.980873
  H      -7.168130    -10.274800     10.465736
  H      -6.573917     -9.498212     12.592777
  H      -4.744453     -6.691626     10.389050
  N      -4.720364     -2.981223      5.390016
  N      -5.014845     -1.976666      6.087156
  H      -4.978813     -1.108752      5.526004
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.632330774820
  N      -3.776699     -3.676189      2.752028
  C      -3.502662     -4.577692      1.629667
  C      -3.163101     -5.965195      2.156656
  N      -4.107735     -6.345026      3.232154
  C      -5.451774     -6.690653      2.714349
  C      -6.508180     -6.478100      3.789765
  N      -6.223748     -5.260338      4.550692
  Mo     -4.410233     -4.478051      4.463074
  N      -3.125790     -5.442614      5.632467
  C      -2.557733     -6.695046      5.117516
  C      -3.545069     -7.358870      4.156456
  H      -2.347614     -7.409571      5.929865
  H      -1.592397     -6.515050      4.611101
  H      -4.383153     -7.773163      4.732914
  H      -3.077500     -8.187523      3.594129
  H      -7.491046     -6.412527      3.288804
  H      -6.566988     -7.362889      4.453236
  H      -5.650501     -6.005338      1.878123
  H      -5.475643     -7.726459      2.324877
  H      -2.646057     -4.226985      1.029583
  H      -4.364294     -4.626512      0.931846
  H      -2.161207     -5.942048      2.604693
  H      -3.163135     -6.719379      1.348736
  C      -2.634559     -0.135102      1.626819
  C      -2.629652     -1.657729      1.760111
  C      -3.917994     -2.254152      2.385720
  C      -5.179813     -2.027214      1.497443
  N      -5.774897     -0.741659      1.705564
  C      -6.100725      0.184261      0.743134
  C      -6.222095     -0.140798     -0.626911
  C      -6.591934      0.847137     -1.538913
  C      -6.850817      2.162232     -1.149134
  C      -6.720928      2.486595      0.207215
  S      -7.029611      4.120192      0.813754
  C      -6.341495      1.523398      1.141020
  C      -9.016244     -5.322002      7.180218
  C      -8.162449     -5.870352      6.047002
  C      -7.348076     -4.764403      5.367080
  C      -8.228350     -3.782642      4.563233
  N      -7.954668     -2.426090      4.961935
  C      -8.393190     -1.324089      4.264630
  C      -9.306437     -1.414628      3.200432
  C      -9.726893     -0.255856      2.560823
  C      -9.271383      1.006075      2.937815
  C      -8.364525      1.100603      3.996462
  S      -7.720997      2.637975      4.566860
  C      -7.929630     -0.041517      4.647600
  C      -0.305223     -5.841363      7.420407
  C      -1.329052     -4.703949      7.279478
  C      -2.807954     -5.069161      7.017993
  C      -3.328309     -6.104891      8.020869
  N      -4.716453     -6.454907      7.716916
  C      -5.333363     -7.472711      8.438597
  C      -6.054709     -8.494654      7.796173
  C      -6.689322     -9.482156      8.551059
  C      -6.619159     -9.500919      9.941249
  C      -5.909513     -8.493188     10.573637
  S      -5.765968     -8.420267     12.331545
  C      -5.269994     -7.488530      9.837378
  H      -1.685373      0.212370      1.249534
  H      -2.806849      0.359305      2.583662
  H      -3.394567      0.210749      0.948150
  H      -1.785023     -1.966885      2.392479
  H      -2.464837     -2.099886      0.751973
  H      -4.090940     -1.719794      3.346273
  H      -4.898779     -2.113942      0.423935
  H      -5.915369     -2.826396      1.715948
  H      -5.869854     -0.428043      2.690885
  H      -6.065435     -1.166551     -0.972997
  H      -6.691415      0.579087     -2.592261
  H      -7.147724      2.915842     -1.880022
  H      -7.363769      4.668328     -0.380248
  H      -6.243496      1.795442      2.201579
  H      -9.613649     -6.120241      7.640211
  H      -9.704885     -4.536822      6.833024
  H      -8.387570     -4.885894      7.958183
  H      -8.789897     -6.395220      5.318447
  H      -7.452761     -6.614059      6.463978
  H      -6.892986     -4.190520      6.182493
  H      -9.291133     -3.986092      4.708135
  H      -8.013012     -3.933541      3.504804
  H      -7.112491     -2.292461      5.530871
  H      -9.682236     -2.384671      2.880760
  H     -10.428153     -0.339847      1.735972
  H      -9.604120      1.894258      2.418108
  H      -8.279186      3.407941      3.609494
  H      -7.232449      0.029937      5.487151
  H      -0.220561     -6.428746      6.500363
  H      -0.554719     -6.529470      8.246188
  H       0.690267     -5.444823      7.638563
  H      -1.308498     -4.102292      8.201027
  H      -1.021981     -4.029396      6.465067
  H      -3.384195     -4.150636      7.194368
  H      -2.691045     -7.013241      8.016374
  H      -3.251762     -5.671970      9.035642
  H      -4.854848     -6.544448      6.705219
  H      -6.085834     -8.517000      6.709144
  H      -7.233718    -10.270950      8.043841
  H      -7.107814    -10.285202     10.521890
  H      -6.536652     -9.495476     12.591282
  H      -4.733060     -6.692659     10.357919
  N      -4.733906     -2.982776      5.386522
  N      -5.036371     -1.991156      6.094957
  H      -4.965347     -1.109455      5.553205
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.635801936017
  N      -3.796142     -3.670614      2.752882
  C      -3.524687     -4.573642      1.632591
  C      -3.178556     -5.957474      2.161174
  N      -4.116827     -6.336746      3.244858
  C      -5.463147     -6.688257      2.736223
  C      -6.515658     -6.477641      3.817487
  N      -6.232318     -5.255908      4.572082
  Mo     -4.418245     -4.470506      4.476579
  N      -3.126749     -5.431137      5.640769
  C      -2.553892     -6.680055      5.122267
  C      -3.544809     -7.347398      4.167793
  H      -2.334372     -7.394062      5.933986
  H      -1.591554     -6.494871      4.607677
  H      -4.378546     -7.763278      4.751019
  H      -3.077799     -8.174400      3.602959
  H      -7.502084     -6.419277      3.321475
  H      -6.567168     -7.360172      4.485784
  H      -5.668534     -6.007542      1.899421
  H      -5.484830     -7.723302      2.350842
  H      -2.671771     -4.222505      1.027017
  H      -4.389713     -4.625915      0.940143
  H      -2.172342     -5.931477      2.602238
  H      -3.182593     -6.712679      1.354071
  C      -2.648697     -0.159751      1.608187
  C      -2.649858     -1.679702      1.760591
  C      -3.936564     -2.256261      2.382059
  C      -5.195359     -2.018564      1.504307
  N      -5.767713     -0.710603      1.713547
  C      -6.090870      0.209828      0.744731
  C      -6.222724     -0.120513     -0.623178
  C      -6.586577      0.863400     -1.543779
  C      -6.839978      2.180057     -1.155864
  C      -6.701978      2.510499      0.201996
  S      -7.006495      4.148534      0.810205
  C      -6.315298      1.548653      1.132713
  C      -9.013177     -5.305788      7.226513
  C      -8.166158     -5.861228      6.087432
  C      -7.356027     -4.757974      5.389034
  C      -8.245484     -3.787738      4.578343
  N      -7.947566     -2.425915      4.957477
  C      -8.382862     -1.332571      4.253230
  C      -9.293389     -1.433091      3.182385
  C      -9.706633     -0.277562      2.517341
  C      -9.249515      0.989272      2.879905
  C      -8.346790      1.092983      3.949490
  S      -7.695820      2.645459      4.495452
  C      -7.916693     -0.048726      4.624568
  C      -0.306318     -5.807411      7.426892
  C      -1.338551     -4.677895      7.295142
  C      -2.815020     -5.058902      7.027387
  C      -3.331571     -6.103483      8.025645
  N      -4.712983     -6.472394      7.723965
  C      -5.314508     -7.501474      8.443804
  C      -6.057841     -8.501928      7.781245
  C      -6.706446     -9.496266      8.510166
  C      -6.624154     -9.544308      9.899803
  C      -5.873154     -8.559627     10.565293
  S      -5.707007     -8.524747     12.327177
  C      -5.226572     -7.547754      9.848336
  H      -1.665276      0.189443      1.255340
  H      -2.856883      0.339148      2.570827
  H      -3.399565      0.181725      0.887138
  H      -1.810557     -1.986809      2.401966
  H      -2.477066     -2.134297      0.768743
  H      -4.108707     -1.717055      3.328679
  H      -4.927582     -2.114684      0.443118
  H      -5.933326     -2.811143      1.726321
  H      -5.837332     -0.392611      2.678400
  H      -6.074838     -1.146574     -0.963170
  H      -6.689245      0.590804     -2.598816
  H      -7.137703      2.931056     -1.888771
  H      -7.355500      4.693237     -0.378533
  H      -6.200127      1.821774      2.182428
  H      -9.607369     -6.100573      7.699201
  H      -9.706908     -4.526459      6.880539
  H      -8.373784     -4.860535      7.997341
  H      -8.801271     -6.398180      5.366614
  H      -7.451919     -6.596212      6.506982
  H      -6.894892     -4.172299      6.196568
  H      -9.317691     -3.991529      4.746304
  H      -8.047531     -3.956521      3.503939
  H      -7.105438     -2.292296      5.520176
  H      -9.668048     -2.407852      2.871834
  H     -10.402980     -0.368981      1.683074
  H      -9.575625      1.877525      2.338142
  H      -8.266081      3.404875      3.532100
  H      -7.222462      0.028710      5.467088
  H      -0.200448     -6.388819      6.501944
  H      -0.563163     -6.507634      8.237987
  H       0.685378     -5.389325      7.661234
  H      -1.329521     -4.083880      8.223815
  H      -1.032260     -3.988657      6.489242
  H      -3.397494     -4.145538      7.204777
  H      -2.688442     -6.999682      8.024451
  H      -3.264272     -5.673238      9.030447
  H      -4.854096     -6.552330      6.713769
  H      -6.107799     -8.501510      6.687753
  H      -7.278844    -10.266623      7.979969
  H      -7.128744    -10.334246     10.457487
  H      -6.490104     -9.599622     12.571771
  H      -4.674457     -6.770879     10.382439
  N      -4.735645     -2.975375      5.402671
  N      -5.035378     -1.981188      6.108240
  H      -4.976960     -1.101777      5.565595
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.634100104673
  N      -3.808633     -3.667797      2.759724
  C      -3.536728     -4.569197      1.638249
  C      -3.185595     -5.952712      2.167456
  N      -4.125302     -6.330129      3.250024
  C      -5.472772     -6.674959      2.735294
  C      -6.526789     -6.468856      3.818811
  N      -6.239642     -5.253286      4.584020
  Mo     -4.427850     -4.465714      4.488412
  N      -3.137839     -5.433992      5.652935
  C      -2.568624     -6.684670      5.130706
  C      -3.558530     -7.346125      4.171905
  H      -2.353515     -7.401433      5.940912
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  H      -3.092936     -8.173797      3.607410
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  H      -5.494983     -7.708202      2.341016
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  H      -4.402337     -4.624580      0.947473
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  C      -8.162975     -5.845446      6.123318
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  N      -4.699734     -6.490523      7.752637
  C      -5.305828     -7.523098      8.460028
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  C      -5.849390     -8.609705     10.576130
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  C      -5.210371     -7.590522      9.863874
  H      -1.623475      0.157605      1.256371
  H      -2.792249      0.331708      2.558964
  H      -3.358571      0.213351      0.887193
  H      -1.813774     -2.030403      2.408466
  H      -2.496458     -2.147651      0.782242
  H      -4.107377     -1.707598      3.325911
  H      -4.940883     -2.087513      0.443639
  H      -5.954983     -2.794064      1.728808
  H      -5.820596     -0.372027      2.685035
  H      -6.060235     -1.118327     -0.938381
  H      -6.686292      0.612347     -2.570675
  H      -7.142268      2.946492     -1.870790
  H      -7.374162      4.706825     -0.362910
  H      -6.226212      1.842712      2.207529
  H      -9.582390     -6.073108      7.778307
  H      -9.708819     -4.509134      6.942911
  H      -8.337302     -4.824282      8.041626
  H      -8.809967     -6.393014      5.409854
  H      -7.447297     -6.573331      6.543236
  H      -6.894323     -4.145240      6.205348
  H      -9.325700     -4.002519      4.748598
  H      -8.067994     -3.973851      3.479103
  H      -7.118437     -2.260213      5.506129
  H      -9.644865     -2.411420      2.807064
  H     -10.403000     -0.394311      1.594385
  H      -9.611604      1.858419      2.250482
  H      -8.300889      3.414484      3.394255
  H      -7.230538      0.063324      5.406640
  H      -0.233898     -6.403426      6.494892
  H      -0.579765     -6.508970      8.227809
  H       0.663610     -5.413471      7.648976
  H      -1.324604     -4.102385      8.228700
  H      -1.042912     -4.008965      6.491395
  H      -3.409196     -4.150296      7.235759
  H      -2.655979     -7.047001      8.025121
  H      -3.238272     -5.718921      9.078222
  H      -4.852673     -6.560398      6.739286
  H      -6.094131     -8.494234      6.708446
  H      -7.254044    -10.270579      7.982518
  H      -7.093956    -10.376807     10.458843
  H      -6.424305     -9.691810     12.573860
  H      -4.651046     -6.826678     10.404758
  N      -4.733468     -2.967891      5.422459
  N      -5.027962     -1.953279      6.113240
  H      -4.968594     -1.087470      5.551691
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.636330795018
  N      -3.806435     -3.656533      2.781275
  C      -3.544087     -4.556208      1.657347
  C      -3.200336     -5.942800      2.179433
  N      -4.137517     -6.321516      3.262140
  C      -5.485754     -6.666178      2.752777
  C      -6.536310     -6.454461      3.836051
  N      -6.246987     -5.237842      4.596755
  Mo     -4.431817     -4.459326      4.500236
  N      -3.141222     -5.430422      5.659387
  C      -2.573834     -6.677515      5.134713
  C      -3.567909     -7.338166      4.179765
  H      -2.353757     -7.394120      5.942246
  H      -1.613220     -6.493720      4.619432
  H      -4.402269     -7.753478      4.761555
  H      -3.104308     -8.164794      3.611434
  H      -7.523037     -6.388853      3.341319
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  H      -5.690514     -5.981559      1.918115
  H      -5.511247     -7.700708      2.363330
  H      -2.693690     -4.204992      1.048250
  H      -4.412161     -4.603953      0.968989
  H      -2.193811     -5.922089      2.618528
  H      -3.208768     -6.695225      1.370250
  C      -2.629530     -0.148813      1.656560
  C      -2.650334     -1.671305      1.807011
  C      -3.943515     -2.240931      2.413955
  C      -5.192480     -2.000136      1.529069
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  C      -9.021555     -5.260650      7.269191
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  C      -5.164657     -7.636217      9.839755
  H      -1.633711      0.191808      1.324341
  H      -2.849781      0.347543      2.615916
  H      -3.365680      0.206256      0.918209
  H      -1.820620     -1.990362      2.459529
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  H      -4.122264     -1.702423      3.356815
  H      -4.919208     -2.109610      0.472631
  H      -5.937942     -2.783355      1.754079
  H      -5.816875     -0.353066      2.681430
  H      -6.091052     -1.178169     -0.926360
  H      -6.723565      0.521488     -2.595636
  H      -7.158582      2.875649     -1.945200
  H      -7.387638      4.671464     -0.462821
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  H      -9.607730     -6.052536      7.756893
  H      -9.727110     -4.484132      6.924326
  H      -8.370499     -4.804622      8.036181
  H      -8.819361     -6.368939      5.403261
  H      -7.463099     -6.557569      6.541362
  H      -6.911370     -4.129830      6.210665
  H      -9.325847     -3.970407      4.745403
  H      -8.067360     -3.964120      3.502126
  H      -7.125207     -2.254999      5.509164
  H      -9.643853     -2.391467      2.808208
  H     -10.368687     -0.366997      1.600093
  H      -9.552753      1.876850      2.254419
  H      -8.246252      3.420654      3.431249
  H      -7.225870      0.058987      5.416083
  H      -0.212240     -6.367998      6.469175
  H      -0.567550     -6.523172      8.204653
  H       0.668501     -5.388840      7.649978
  H      -1.337838     -4.107764      8.250752
  H      -1.058275     -3.979709      6.513840
  H      -3.409326     -4.156643      7.234347
  H      -2.666343     -7.014922      8.035083
  H      -3.255157     -5.695121      9.055762
  H      -4.846695     -6.559391      6.730553
  H      -6.160971     -8.467475      6.674735
  H      -7.311353    -10.260627      7.943393
  H      -7.071629    -10.419221     10.422508
  H      -6.329542     -9.781209     12.542963
  H      -4.580480     -6.889548     10.383112
  N      -4.739534     -2.968406      5.441278
  N      -5.042332     -1.978300      6.155822
  H      -4.977643     -1.098558      5.618636
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.634646723021
  N      -3.842029     -3.658098      2.784871
  C      -3.583289     -4.556666      1.656858
  C      -3.234676     -5.944084      2.176172
  N      -4.163671     -6.322708      3.270333
  C      -5.518849     -6.666537      2.773295
  C      -6.560657     -6.454264      3.865986
  N      -6.263501     -5.235782      4.622625
  Mo     -4.445423     -4.459636      4.516452
  N      -3.153189     -5.435120      5.670216
  C      -2.582497     -6.680341      5.132947
  C      -3.586497     -7.340715      4.184106
  H      -2.350065     -7.401837      5.936276
  H      -1.626058     -6.490352      4.605491
  H      -4.417296     -7.755708      4.773956
  H      -3.127839     -8.167798      3.610576
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  H      -6.609540     -7.339109      4.531309
  H      -5.731073     -5.982253      1.940925
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  H      -2.736879     -4.203351      1.043049
  H      -4.456460     -4.605433      0.974146
  H      -2.222277     -5.923775      2.605137
  H      -3.251598     -6.696615      1.366044
  C      -2.621111     -0.135383      1.702364
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  C      -3.958098     -2.233702      2.424725
  C      -5.197120     -1.974673      1.511746
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  C      -7.382576     -4.726805      5.439760
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  S      -5.511413     -8.779844     12.302748
  C      -5.105598     -7.713618      9.861558
  H      -1.634267      0.200927      1.377376
  H      -2.843060      0.360451      2.657897
  H      -3.347858      0.222693      0.972739
  H      -1.825270     -1.983405      2.505808
  H      -2.451768     -2.109186      0.848025
  H      -4.146338     -1.703321      3.376569
  H      -4.903449     -2.078597      0.450023
  H      -5.968867     -2.749527      1.724445
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  H      -6.056003     -1.144816     -0.980128
  H      -6.691181      0.557025     -2.643612
  H      -7.159664      2.912389     -1.962844
  H      -7.368563      4.699116     -0.492345
  H      -6.172847      1.887848      2.107314
  H      -9.628968     -6.055107      7.750601
  H      -9.737320     -4.508348      6.895491
  H      -8.425733     -4.790214      8.021669
  H      -8.810846     -6.377482      5.440801
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  H      -9.346602     -3.948477      4.823339
  H      -8.106696     -3.973539      3.542422
  H      -7.118915     -2.257694      5.528370
  H      -9.639011     -2.432154      2.847346
  H     -10.340870     -0.422094      1.576897
  H      -9.508836      1.848511      2.171084
  H      -8.225132      3.402764      3.339474
  H      -7.208761      0.081210      5.395654
  H      -0.162593     -6.295987      6.447309
  H      -0.506029     -6.480474      8.176482
  H       0.704568     -5.292955      7.619851
  H      -1.350079     -4.074406      8.240791
  H      -1.083767     -3.925450      6.510063
  H      -3.438836     -4.175739      7.251128
  H      -2.639201     -7.012271      8.050374
  H      -3.256381     -5.713823      9.048643
  H      -4.839695     -6.611171      6.743205
  H      -6.168294     -8.495307      6.710255
  H      -7.337581    -10.280568      7.968611
  H      -7.098274    -10.458315     10.414861
  H      -6.346555     -9.841842     12.511680
  H      -4.496812     -6.983324     10.407944
  N      -4.753446     -2.969634      5.446965
  N      -5.051514     -1.971256      6.144403
  H      -4.981593     -1.092441      5.595099
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.636663608368
  N      -3.837647     -3.634772      2.805169
  C      -3.585032     -4.535259      1.678294
  C      -3.245332     -5.923441      2.196696
  N      -4.177393     -6.301582      3.286890
  C      -5.527360     -6.653847      2.789457
  C      -6.571848     -6.439379      3.878455
  N      -6.283374     -5.215770      4.626816
  Mo     -4.465413     -4.438048      4.524173
  N      -3.174177     -5.408362      5.680729
  C      -2.599777     -6.649961      5.148533
  C      -3.598770     -7.315405      4.202498
  H      -2.364698     -7.368334      5.952432
  H      -1.645235     -6.456943      4.621703
  H      -4.427516     -7.733390      4.791678
  H      -3.136622     -8.139554      3.631212
  H      -7.561908     -6.384327      3.390768
  H      -6.617838     -7.319091      4.551098
  H      -5.738288     -5.978977      1.951030
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  H      -2.736279     -4.187833      1.064509
  H      -4.457420     -4.578751      0.995669
  H      -2.235566     -5.906103      2.628620
  H      -3.261667     -6.675284      1.387510
  C      -2.632351     -0.142008      1.695544
  C      -2.657066     -1.658680      1.851592
  C      -3.964333     -2.220963      2.435987
  C      -5.198930     -1.980073      1.533032
  N      -5.733627     -0.649217      1.693233
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  C      -6.257439      1.580879      1.020862
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  C      -7.405510     -4.707760      5.439015
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  C      -1.390858     -4.629375      7.325077
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  N      -4.698307     -6.538710      7.754827
  C      -5.268269     -7.602634      8.441423
  C      -6.074722     -8.531840      7.764415
  C      -6.684659     -9.569997      8.460848
  C      -6.508044     -9.732194      9.833567
  C      -5.694250     -8.819731     10.513782
  S      -5.400133     -8.931058     12.256281
  C      -5.078902     -7.766971      9.828631
  H      -1.630059      0.191370      1.384742
  H      -2.876951      0.360567      2.648079
  H      -3.348658      0.207923      0.945548
  H      -1.842373     -1.974215      2.518238
  H      -2.456436     -2.120572      0.871634
  H      -4.159871     -1.682839      3.375354
  H      -4.916839     -2.117412      0.483186
  H      -5.960522     -2.746011      1.767739
  H      -5.793590     -0.291916      2.642029
  H      -6.121909     -1.205857     -0.954688
  H      -6.752116      0.465186     -2.649000
  H      -7.150405      2.838984     -2.025794
  H      -7.330806      4.665472     -0.577409
  H      -6.104358      1.895527      2.049160
  H      -9.654659     -6.028703      7.767516
  H      -9.776221     -4.473987      6.918132
  H      -8.443449     -4.761890      8.049039
  H      -8.843368     -6.354872      5.443217
  H      -7.496235     -6.525871      6.590577
  H      -6.942577     -4.107943      6.235047
  H      -9.377572     -3.927214      4.826722
  H      -8.136847     -3.966880      3.539811
  H      -7.134342     -2.259943      5.523277
  H      -9.614012     -2.392557      2.806340
  H     -10.274236     -0.368539      1.541872
  H      -9.435227      1.875380      2.171832
  H      -8.177294      3.407440      3.396405
  H      -7.220121      0.052250      5.425954
  H      -0.218757     -6.263927      6.438610
  H      -0.547934     -6.473183      8.169398
  H       0.657854     -5.294067      7.628281
  H      -1.379189     -4.072702      8.275706
  H      -1.122445     -3.900868      6.541705
  H      -3.465271     -4.147927      7.268184
  H      -2.655281     -6.998894      8.054136
  H      -3.285980     -5.695670      9.078927
  H      -4.849474     -6.571667      6.742564
  H      -6.195632     -8.443509      6.685099
  H      -7.294824    -10.285688      7.921109
  H      -6.983842    -10.555709     10.365589
  H      -6.154758    -10.016616     12.486467
  H      -4.469940     -7.054689     10.378699
  N      -4.772535     -2.951827      5.466942
  N      -5.082955     -1.976641      6.188899
  H      -5.003443     -1.078626      5.676490
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.635516850995
  N      -3.848735     -3.631358      2.820709
  C      -3.597348     -4.527533      1.692763
  C      -3.251077     -5.916330      2.208029
  N      -4.180460     -6.294942      3.296300
  C      -5.530788     -6.637057      2.792591
  C      -6.574386     -6.427153      3.882723
  N      -6.282552     -5.211042      4.642430
  Mo     -4.466333     -4.435798      4.543087
  N      -3.176538     -5.420114      5.696569
  C      -2.608007     -6.659914      5.156350
  C      -3.606665     -7.316555      4.205399
  H      -2.375239     -7.381407      5.955403
  H      -1.654395     -6.467756      4.632808
  H      -4.437787     -7.734334      4.788979
  H      -3.146498     -8.140915      3.630782
  H      -7.564822     -6.362172      3.393760
  H      -6.623190     -7.314433      4.545085
  H      -5.740879     -5.948852      1.959571
  H      -5.558403     -7.672105      2.400194
  H      -2.751856     -4.174587      1.077254
  H      -4.471277     -4.573070      1.011945
  H      -2.240178     -5.900796      2.638049
  H      -3.269577     -6.666265      1.396672
  C      -2.597526     -0.117632      1.755692
  C      -2.652603     -1.644629      1.893772
  C      -3.967090     -2.209252      2.461155
  C      -5.193338     -1.956785      1.545405
  N      -5.714050     -0.621174      1.704456
  C      -6.058419      0.240771      0.690584
  C      -6.226942     -0.170598     -0.648647
  C      -6.612016      0.757364     -1.621627
  C      -6.846462      2.094962     -1.317526
  C      -6.682419      2.509985      0.021746
  S      -7.002115      4.189287      0.562917
  C      -6.274811      1.604208      1.004516
  C      -9.066953     -5.213816      7.313195
  C      -8.213207     -5.789304      6.171564
  C      -7.403641     -4.699564      5.451974
  C      -8.285242     -3.751038      4.599907
  N      -7.960371     -2.362473      4.895973
  C      -8.368158     -1.284663      4.145166
  C      -9.257442     -1.405111      3.054237
  C      -9.643983     -0.268701      2.356826
  C      -9.182458      0.997761      2.701926
  C      -8.301958      1.125163      3.790007
  S      -7.639988      2.696912      4.297787
  C      -7.898917      0.002547      4.499885
  C      -0.332542     -5.782036      7.378409
  C      -1.382070     -4.672261      7.334337
  C      -2.845496     -5.069701      7.084941
  C      -3.307895     -6.143373      8.079597
  N      -4.668844     -6.565033      7.773704
  C      -5.239392     -7.630849      8.451202
  C      -6.099692     -8.535018      7.769116
  C      -6.727915     -9.568650      8.460623
  C      -6.498771     -9.755566      9.840425
  C      -5.644575     -8.868226     10.512316
  S      -5.290531     -9.015088     12.253268
  C      -5.024656     -7.816426      9.826219
  H      -1.581774      0.208824      1.462874
  H      -2.838080      0.370230      2.709323
  H      -3.303468      0.264248      0.992337
  H      -1.846642     -1.982190      2.570620
  H      -2.450943     -2.095444      0.912255
  H      -4.165665     -1.677487      3.404936
  H      -4.901803     -2.088225      0.494303
  H      -5.966819     -2.718220      1.770147
  H      -5.777716     -0.265077      2.648017
  H      -6.103375     -1.211643     -0.915905
  H      -6.759049      0.425442     -2.637038
  H      -7.168017      2.801722     -2.086359
  H      -7.407669      4.654843     -0.644426
  H      -6.152381      1.946482      2.052367
  H      -9.646908     -6.004216      7.810561
  H      -9.783316     -4.445141      6.959015
  H      -8.415953     -4.740441      8.079287
  H      -8.845556     -6.346860      5.457775
  H      -7.497654     -6.508554      6.606489
  H      -6.948633     -4.093610      6.253022
  H      -9.348913     -3.930821      4.787855
  H      -8.114938     -3.979543      3.536144
  H      -7.148448     -2.206143      5.517407
  H      -9.641277     -2.381417      2.761476
  H     -10.324486     -0.373962      1.510306
  H      -9.484928      1.869421      2.135191
  H      -8.173096      3.428614      3.291853
  H      -7.221875      0.097622      5.358255
  H      -0.240905     -6.303765      6.414612
  H      -0.551568     -6.526276      8.153199
  H       0.648867     -5.365334      7.613554
  H      -1.357026     -4.127645      8.296084
  H      -1.118482     -3.943747      6.556463
  H      -3.440863     -4.173307      7.291556
  H      -2.622778     -7.013601      8.074457
  H      -3.254079     -5.712872      9.092712
  H      -4.838021     -6.587071      6.765612
  H      -6.252243     -8.432526      6.689157
  H      -7.391400    -10.262615      7.913994
  H      -6.980689    -10.576983     10.373528
  H      -6.087027    -10.094070     12.467213
  H      -4.377087     -7.124906     10.374380
  N      -4.765767     -2.940677      5.493827
  N      -5.072780     -1.942154      6.208028
  H      -4.985936     -1.057387      5.681078
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.637934867879
  N      -3.850305     -3.621968      2.833072
  C      -3.605940     -4.517912      1.701471
  C      -3.265078     -5.909386      2.212583
  N      -4.195043     -6.288497      3.302227
  C      -5.546801     -6.632933      2.801726
  C      -6.589780     -6.420042      3.892093
  N      -6.296792     -5.202221      4.648860
  Mo     -4.478278     -4.429514      4.547588
  N      -3.189053     -5.412276      5.701508
  C      -2.619008     -6.651748      5.161218
  C      -3.619185     -7.309527      4.211824
  H      -2.384266     -7.374005      5.959770
  H      -1.665767     -6.458836      4.635805
  H      -4.449184     -7.728191      4.797543
  H      -3.159072     -8.133042      3.636236
  H      -7.580587     -6.357270      3.404562
  H      -6.637901     -7.304906      4.557672
  H      -5.757355     -5.950400      1.966432
  H      -5.574707     -7.668489      2.415067
  H      -2.760717     -4.168300      1.083909
  H      -4.482229     -4.558059      1.023002
  H      -2.253947     -5.897209      2.642077
  H      -3.285941     -6.658060      1.399899
  C      -2.606002     -0.114698      1.770413
  C      -2.654318     -1.638453      1.908633
  C      -3.971537     -2.203216      2.471503
  C      -5.193343     -1.960409      1.552240
  N      -5.716011     -0.627286      1.696677
  C      -6.066120      0.227192      0.681869
  C      -6.250279     -0.194467     -0.652820
  C      -6.639325      0.728760     -1.624428
  C      -6.867036      2.071439     -1.319831
  C      -6.676650      2.492741      0.006137
  S      -6.941391      4.170745      0.516088
  C      -6.264152      1.592393      0.986084
  C      -9.084032     -5.206210      7.314206
  C      -8.222729     -5.780048      6.185406
  C      -7.417051     -4.689134      5.459830
  C      -8.305649     -3.739785      4.618367
  N      -7.954833     -2.363714      4.908544
  C      -8.349247     -1.287342      4.156472
  C      -9.227723     -1.405573      3.058392
  C      -9.595228     -0.266681      2.344390
  C      -9.127205      1.001012      2.685270
  C      -8.260135      1.124957      3.784278
  S      -7.601876      2.689185      4.301855
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  C      -0.326302     -5.725639      7.367212
  C      -1.397870     -4.632958      7.335680
  C      -2.862073     -5.057209      7.088896
  C      -3.316326     -6.139876      8.082892
  N      -4.673730     -6.567941      7.776191
  C      -5.240917     -7.640397      8.444896
  C      -6.109721     -8.526775      7.763363
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  C      -6.487962     -9.786981      9.809070
  C      -5.619440     -8.917972     10.485903
  S      -5.247023     -9.100366     12.212443
  C      -4.997235     -7.857503      9.816201
  H      -1.594740      0.213530      1.482278
  H      -2.857663      0.377728      2.723134
  H      -3.305576      0.256446      1.008692
  H      -1.852244     -1.970115      2.587985
  H      -2.444259     -2.093178      0.926257
  H      -4.177075     -1.669766      3.413919
  H      -4.898399     -2.107911      0.504069
  H      -5.964762     -2.716750      1.786446
  H      -5.779959     -0.257881      2.641489
  H      -6.121561     -1.243774     -0.927883
  H      -6.778164      0.385222     -2.656433
  H      -7.182284      2.773669     -2.093772
  H      -7.370587      4.633841     -0.681649
  H      -6.107126      1.935072      2.009429
  H      -9.659021     -5.999113      7.814953
  H      -9.800908     -4.454567      6.946476
  H      -8.451331     -4.719537      8.074816
  H      -8.853039     -6.340197      5.472443
  H      -7.506890     -6.497842      6.623563
  H      -6.957258     -4.081743      6.255914
  H      -9.376949     -3.908206      4.826701
  H      -8.149252     -3.974167      3.547224
  H      -7.148101     -2.217643      5.522918
  H      -9.614395     -2.381574      2.767518
  H     -10.265710     -0.371251      1.488962
  H      -9.416669      1.875398      2.105786
  H      -8.125113      3.425438      3.292312
  H      -7.209364      0.091538      5.373600
  H      -0.219079     -6.239248      6.400959
  H      -0.539894     -6.485860      8.129825
  H       0.651348     -5.284642      7.610040
  H      -1.382603     -4.094789      8.299306
  H      -1.143637     -3.888042      6.565039
  H      -3.471548     -4.166099      7.296973
  H      -2.624942     -7.006203      8.073180
  H      -3.265334     -5.712192      9.097260
  H      -4.841486     -6.577336      6.766737
  H      -6.282659     -8.397407      6.686457
  H      -7.379239    -10.255897      7.904337
  H      -6.966063    -10.616930     10.331263
  H      -6.029875    -10.183811     12.419346
  H      -4.334156     -7.183622     10.368803
  N      -4.778976     -2.944697      5.500402
  N      -5.091774     -1.970016      6.228043
  H      -4.997033     -1.075412      5.721642
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.637375554627
  N      -3.888146     -3.622200      2.845376
  C      -3.651874     -4.522759      1.716145
  C      -3.311856     -5.911097      2.230533
  N      -4.235671     -6.283442      3.329426
  C      -5.591931     -6.628439      2.841910
  C      -6.625619     -6.409081      3.939096
  N      -6.325082     -5.186674      4.684899
  Mo     -4.503025     -4.419315      4.573227
  N      -3.216076     -5.402625      5.724004
  C      -2.646014     -6.641270      5.178551
  C      -3.656037     -7.301833      4.238757
  H      -2.401761     -7.363491      5.975596
  H      -1.697012     -6.445866      4.641493
  H      -4.483785     -7.716542      4.833395
  H      -3.202488     -8.128400      3.662282
  H      -7.620231     -6.350266      3.459566
  H      -6.668847     -7.288592      4.611449
  H      -5.807579     -5.951342      2.005888
  H      -5.624398     -7.664358      2.461696
  H      -2.809680     -4.178213      1.091959
  H      -4.532997     -4.564179      1.045051
  H      -2.296696     -5.899180      2.650751
  H      -3.341867     -6.662529      1.421270
  C      -2.605346     -0.131961      1.790651
  C      -2.654795     -1.649034      1.939990
  C      -3.987675     -2.200160      2.482152
  C      -5.198707     -1.936707      1.542827
  N      -5.685020     -0.576288      1.661165
  C      -6.028683      0.265728      0.631952
  C      -6.224207     -0.166058     -0.699312
  C      -6.610553      0.751745     -1.677235
  C      -6.822755      2.098074     -1.384427
  C      -6.623792      2.528567     -0.060618
  S      -6.899257      4.213600      0.457027
  C      -6.213102      1.634083      0.924765
  C      -9.118961     -5.188630      7.319388
  C      -8.247675     -5.759280      6.212813
  C      -7.445127     -4.668863      5.492834
  C      -8.332818     -3.721420      4.656748
  N      -7.958828     -2.355243      4.922166
  C      -8.336080     -1.288835      4.157157
  C      -9.196820     -1.418427      3.048521
  C      -9.544663     -0.287729      2.302393
  C      -9.077831      0.983604      2.626471
  C      -8.232143      1.120092      3.739978
  S      -7.595103      2.688477      4.252411
  C      -7.860534      0.002496      4.492418
  C      -0.322203     -5.653292      7.347085
  C      -1.429188     -4.587026      7.347557
  C      -2.891857     -5.044575      7.108723
  C      -3.329955     -6.139390      8.100133
  N      -4.672152     -6.616511      7.789343
  C      -5.209007     -7.708475      8.453303
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  C      -6.676553     -9.638991      8.445435
  C      -6.416962     -9.888929      9.789558
  C      -5.527667     -9.042134     10.469922
  S      -5.114761     -9.266597     12.178302
  C      -4.933422     -7.964053      9.808311
  H      -1.588059      0.186804      1.522363
  H      -2.880643      0.369890      2.733600
  H      -3.288129      0.232453      1.014634
  H      -1.865048     -1.979394      2.633630
  H      -2.428772     -2.110895      0.965456
  H      -4.201556     -1.667639      3.419873
  H      -4.895671     -2.095761      0.496971
  H      -5.996876     -2.677291      1.774435
  H      -5.746018     -0.195623      2.601133
  H      -6.122405     -1.214635     -0.955086
  H      -6.777240      0.404081     -2.689862
  H      -7.146354      2.796911     -2.154489
  H      -7.344682      4.667266     -0.738287
  H      -6.061634      1.983552      1.955711
  H      -9.694580     -5.984401      7.808234
  H      -9.828551     -4.444565      6.938552
  H      -8.508117     -4.699060      8.082031
  H      -8.866697     -6.319761      5.500282
  H      -7.533339     -6.475472      6.655567
  H      -6.988252     -4.061500      6.286158
  H      -9.405305     -3.868567      4.885459
  H      -8.193269     -3.975434      3.590541
  H      -7.171025     -2.215628      5.544692
  H      -9.584780     -2.397565      2.770408
  H     -10.200868     -0.403500      1.436746
  H      -9.355666      1.851159      2.024200
  H      -8.124949      3.407126      3.228241
  H      -7.217188      0.104956      5.369973
  H      -0.214806     -6.143984      6.373414
  H      -0.503900     -6.438691      8.099330
  H       0.652587     -5.190770      7.583177
  H      -1.415268     -4.063062      8.315025
  H      -1.201867     -3.822586      6.584699
  H      -3.517210     -4.164874      7.320804
  H      -2.615989     -6.981844      8.101337
  H      -3.303223     -5.705979      9.104906
  H      -4.843968     -6.614164      6.782782
  H      -6.262756     -8.419423      6.725480
  H      -7.351183    -10.303500      7.898797
  H      -6.885021    -10.729768     10.297262
  H      -5.887051    -10.349328     12.384784
  H      -4.274768     -7.304780     10.353792
  N      -4.797961     -2.935059      5.519431
  N      -5.105518     -1.950001      6.234757
  H      -4.990939     -1.048386      5.726650
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.638750436930
  N      -3.889768     -3.598355      2.868713
  C      -3.658217     -4.494465      1.733278
  C      -3.319299     -5.887759      2.240353
  N      -4.244165     -6.264957      3.336894
  C      -5.597731     -6.611634      2.844103
  C      -6.634862     -6.397016      3.939241
  N      -6.340117     -5.175764      4.689770
  Mo     -4.518592     -4.404280      4.584811
  N      -3.231259     -5.392932      5.736829
  C      -2.656780     -6.627487      5.185554
  C      -3.662947     -7.286700      4.242924
  H      -2.407713     -7.352841      5.979111
  H      -1.709608     -6.426503      4.648831
  H      -4.489067     -7.706919      4.833991
  H      -3.205743     -8.108770      3.663570
  H      -7.628415     -6.339281      3.457275
  H      -6.677084     -7.279634      4.608453
  H      -5.812438     -5.933283      2.007574
  H      -5.626572     -7.647742      2.462458
  H      -2.816962     -4.147727      1.108511
  H      -4.540666     -4.531094      1.062960
  H      -2.304633     -5.880024      2.661892
  H      -3.349366     -6.635268      1.427190
  C      -2.590591     -0.098812      1.846055
  C      -2.657087     -1.620630      1.979875
  C      -3.994089     -2.176945      2.508800
  C      -5.196003     -1.927615      1.562655
  N      -5.682603     -0.573535      1.663748
  C      -6.034228      0.249646      0.623309
  C      -6.251532     -0.210247     -0.695586
  C      -6.645655      0.688176     -1.687129
  C      -6.848549      2.042493     -1.416311
  C      -6.622369      2.500369     -0.108663
  S      -6.861156      4.195904      0.368155
  C      -6.198346      1.624471      0.884769
  C      -9.138471     -5.188597      7.335733
  C      -8.261573     -5.756759      6.224301
  C      -7.460665     -4.664515      5.499524
  C      -8.351483     -3.720240      4.659697
  N      -7.965100     -2.352718      4.910309
  C      -8.339877     -1.285399      4.140668
  C      -9.198831     -1.409840      3.028819
  C      -9.529613     -0.278303      2.279996
  C      -9.046029      0.988432      2.602098
  C      -8.204202      1.118490      3.719328
  S      -7.526170      2.678745      4.214532
  C      -7.853369      0.000415      4.476690
  C      -0.335179     -5.656347      7.325768
  C      -1.438148     -4.590971      7.356226
  C      -2.897414     -5.042216      7.123951
  C      -3.319052     -6.140254      8.116113
  N      -4.659032     -6.613529      7.805848
  C      -5.198757     -7.711802      8.452075
  C      -6.126543     -8.540923      7.780598
  C      -6.715614     -9.614429      8.439183
  C      -6.403337     -9.911619      9.769070
  C      -5.469872     -9.102295     10.437335
  S      -4.997556     -9.389044     12.117972
  C      -4.868829     -8.016973      9.789207
  H      -1.568961      0.217279      1.592682
  H      -2.869590      0.394570      2.790220
  H      -3.260028      0.280478      1.066134
  H      -1.877011     -1.961053      2.679162
  H      -2.424988     -2.077178      1.003426
  H      -4.219375     -1.646195      3.448761
  H      -4.888500     -2.105147      0.521608
  H      -5.993098     -2.661190      1.803778
  H      -5.742178     -0.177737      2.599326
  H      -6.153837     -1.266729     -0.935128
  H      -6.820499      0.317898     -2.696779
  H      -7.175487      2.725669     -2.198337
  H      -7.337534      4.626388     -0.821760
  H      -6.012188      1.994086      1.892709
  H      -9.704746     -5.987353      7.833629
  H      -9.860761     -4.453886      6.953119
  H      -8.527566     -4.687498      8.097101
  H      -8.881384     -6.321958      5.510596
  H      -7.544016     -6.468920      6.669037
  H      -7.003498     -4.054280      6.293002
  H      -9.425762     -3.863200      4.896551
  H      -8.221812     -3.980916      3.590755
  H      -7.178659     -2.205494      5.543276
  H      -9.594856     -2.384271      2.750029
  H     -10.181348     -0.388047      1.411148
  H      -9.304038      1.857327      1.992872
  H      -8.035073      3.406088      3.193548
  H      -7.204661      0.098296      5.351728
  H      -0.246439     -6.127064      6.341261
  H      -0.502867     -6.449513      8.069829
  H       0.639360     -5.207848      7.556099
  H      -1.411550     -4.085066      8.335173
  H      -1.222745     -3.817165      6.602547
  H      -3.521177     -4.165679      7.346911
  H      -2.601370     -6.981429      8.109876
  H      -3.285241     -5.709313      9.127065
  H      -4.843126     -6.587725      6.798261
  H      -6.356511     -8.346211      6.732820
  H      -7.421748    -10.251412      7.900727
  H      -6.867538    -10.760275     10.271402
  H      -5.789088    -10.470399     12.312742
  H      -4.153318     -7.394883     10.333930
  N      -4.817896     -2.922176      5.542195
  N      -5.137445     -1.950055      6.269789
  H      -5.017557     -1.041945      5.778218
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.638385475147
  N      -3.899012     -3.591939      2.889240
  C      -3.666218     -4.486485      1.756096
  C      -3.327696     -5.878820      2.262856
  N      -4.256161     -6.255578      3.353242
  C      -5.610215     -6.593909      2.853148
  C      -6.650587     -6.377863      3.944635
  N      -6.352536     -5.162709      4.703172
  Mo     -4.531454     -4.399838      4.601857
  N      -3.249984     -5.394820      5.756500
  C      -2.680016     -6.628329      5.206039
  C      -3.682958     -7.281363      4.258639
  H      -2.439338     -7.354221      5.998306
  H      -1.730879     -6.431137      4.676814
  H      -4.513488     -7.699747      4.843791
  H      -3.225867     -8.104487      3.680213
  H      -7.641552     -6.310676      3.459219
  H      -6.699660     -7.264378      4.607385
  H      -5.819815     -5.909365      2.018627
  H      -5.642248     -7.629821      2.465283
  H      -2.824715     -4.137867      1.131905
  H      -4.546975     -4.524780      1.084826
  H      -2.315875     -5.871700      2.688156
  H      -3.355016     -6.625703      1.449885
  C      -2.591002     -0.096298      1.882298
  C      -2.666441     -1.619689      2.010090
  C      -4.003477     -2.172133      2.529394
  C      -5.194939     -1.925916      1.577172
  N      -5.672137     -0.573479      1.671010
  C      -6.040429      0.232332      0.626350
  C      -6.256678     -0.255329     -0.680769
  C      -6.664754      0.622448     -1.687371
  C      -6.879036      1.982357     -1.445498
  C      -6.652540      2.468565     -0.148403
  S      -6.875067      4.170498      0.273246
  C      -6.223948      1.615122      0.867887
  C      -9.154903     -5.126051      7.359167
  C      -8.284758     -5.714532      6.238079
  C      -7.471995     -4.634960      5.507637
  C      -8.348867     -3.689930      4.651152
  N      -7.954060     -2.312198      4.883764
  C      -8.313894     -1.245551      4.099408
  C      -9.180832     -1.371903      2.992373
  C      -9.514020     -0.244784      2.251725
  C      -9.023941      1.021722      2.573459
  C      -8.170945      1.156413      3.681295
  S      -7.500416      2.723046      4.182660
  C      -7.818317      0.041800      4.432552
  C      -0.353482     -5.619158      7.328100
  C      -1.466633     -4.571281      7.376103
  C      -2.916556     -5.045763      7.143283
  C      -3.322292     -6.158036      8.133598
  N      -4.655984     -6.640266      7.820952
  C      -5.179370     -7.756273      8.444370
  C      -6.122047     -8.563424      7.773292
  C      -6.693411     -9.655651      8.415820
  C      -6.352087     -9.991974      9.727479
  C      -5.411334     -9.204519     10.390451
  S      -4.874998     -9.554308     12.057160
  C      -4.824672     -8.100493      9.757888
  H      -1.558306      0.219176      1.648547
  H      -2.883666      0.394500      2.825114
  H      -3.248784      0.289820      1.085834
  H      -1.893940     -1.964192      2.715908
  H      -2.428307     -2.078106      1.037477
  H      -4.234801     -1.639582      3.465071
  H      -4.882497     -2.116238      0.543135
  H      -5.992547     -2.649372      1.820182
  H      -5.732928     -0.167257      2.597102
  H      -6.132853     -1.322002     -0.911214
  H      -6.821574      0.224718     -2.705816
  H      -7.203023      2.647228     -2.252033
  H      -7.358799      4.574341     -0.926928
  H      -6.039576      2.007221      1.869638
  H      -9.722640     -5.915806      7.874689
  H      -9.883491     -4.388378      6.978673
  H      -8.523352     -4.616140      8.114659
  H      -8.911288     -6.282817      5.525406
  H      -7.572682     -6.427793      6.685317
  H      -7.015443     -4.021874      6.301153
  H      -9.416067     -3.822303      4.883636
  H      -8.222125     -3.968255      3.586468
  H      -7.178555     -2.157552      5.537568
  H      -9.590275     -2.346583      2.720081
  H     -10.176366     -0.356470      1.391684
  H      -9.286383      1.885557      1.975482
  H      -7.974645      3.441906      3.133327
  H      -7.168535      0.144104      5.311494
  H      -0.239139     -6.079313      6.331662
  H      -0.524058     -6.431126      8.049290
  H       0.610954     -5.142558      7.577795
  H      -1.451997     -4.075803      8.362799
  H      -1.258617     -3.779600      6.637626
  H      -3.552641     -4.175833      7.371620
  H      -2.592104     -6.995383      8.122654
  H      -3.293506     -5.730347      9.151252
  H      -4.849842     -6.586893      6.819869
  H      -6.394222     -8.330754      6.729896
  H      -7.415988    -10.273303      7.876925
  H      -6.803055    -10.855337     10.218625
  H      -5.639832    -10.649473     12.235718
  H      -4.096274     -7.497498     10.297684
  N      -4.815314     -2.919713      5.565986
  N      -5.128046     -1.958536      6.311238
  H      -4.986987     -1.060226      5.840745
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.639631973461
  N      -3.897379     -3.585286      2.907007
  C      -3.670290     -4.480339      1.772589
  C      -3.339409     -5.874643      2.278026
  N      -4.272625     -6.247394      3.365191
  C      -5.624285     -6.583781      2.860122
  C      -6.667462     -6.366015      3.947423
  N      -6.371414     -5.151123      4.706500
  Mo     -4.547972     -4.389857      4.611120
  N      -3.272427     -5.387954      5.772036
  C      -2.703564     -6.622338      5.222402
  C      -3.705894     -7.273986      4.273003
  H      -2.463845     -7.348954      6.014370
  H      -1.753523     -6.427038      4.693824
  H      -4.539467     -7.689691      4.855987
  H      -3.249084     -8.098826      3.696264
  H      -7.657255     -6.299172      3.458717
  H      -6.718464     -7.252192      4.610246
  H      -5.829830     -5.900877      2.023641
  H      -5.656114     -7.620161      2.474424
  H      -2.827977     -4.135877      1.147865
  H      -4.551957     -4.513933      1.101841
  H      -2.328147     -5.872511      2.706188
  H      -3.368305     -6.621225      1.464190
  C      -2.570201     -0.090343      1.911282
  C      -2.654437     -1.612205      2.032676
  C      -3.999165     -2.163766      2.544399
  C      -5.190342     -1.924404      1.584961
  N      -5.662197     -0.566218      1.653853
  C      -6.027573      0.224482      0.595629
  C      -6.270076     -0.281843     -0.698346
  C      -6.678603      0.582622     -1.714998
  C      -6.867143      1.947307     -1.495710
  C      -6.619886      2.453520     -0.207425
  S      -6.834553      4.168666      0.207241
  C      -6.188023      1.612213      0.815658
  C      -9.191797     -5.150677      7.337992
  C      -8.299024     -5.722443      6.236529
  C      -7.490428     -4.632812      5.514622
  C      -8.370518     -3.680880      4.669559
  N      -7.964836     -2.312834      4.901226
  C      -8.317162     -1.243655      4.121142
  C      -9.171323     -1.363327      3.002702
  C      -9.482358     -0.233763      2.248490
  C      -8.986486      1.028689      2.572311
  C      -8.149244      1.156326      3.694092
  S      -7.474587      2.717860      4.200852
  C      -7.814378      0.038908      4.456575
  C      -0.360863     -5.581993      7.296681
  C      -1.481086     -4.545883      7.374427
  C      -2.928887     -5.031382      7.153268
  C      -3.318572     -6.140932      8.150291
  N      -4.649846     -6.629998      7.842898
  C      -5.168717     -7.756642      8.452088
  C      -6.150236     -8.528940      7.789894
  C      -6.712978     -9.634682      8.417006
  C      -6.330543    -10.016626      9.705652
  C      -5.342074     -9.267222     10.361414
  S      -4.766655     -9.670775     11.989991
  C      -4.757167     -8.153044      9.743373
  H      -1.537881      0.220280      1.686604
  H      -2.868479      0.398793      2.853159
  H      -3.217477      0.299814      1.116167
  H      -1.889440     -1.960903      2.744471
  H      -2.409440     -2.070471      1.059025
  H      -4.234473     -1.629517      3.479857
  H      -4.878316     -2.130977      0.550569
  H      -5.993194     -2.642336      1.842814
  H      -5.723481     -0.145936      2.575383
  H      -6.175388     -1.349427     -0.903093
  H      -6.866516      0.173665     -2.713030
  H      -7.198484      2.602601     -2.303565
  H      -7.350876      4.553482     -0.984038
  H      -5.991839      2.018185      1.814230
  H      -9.746928     -5.950334      7.851347
  H      -9.926856     -4.437799      6.940186
  H      -8.589630     -4.622442      8.093771
  H      -8.909730     -6.294519      5.516832
  H      -7.587694     -6.429847      6.691059
  H      -7.033856     -4.025372      6.311952
  H      -9.440973     -3.807220      4.911013
  H      -8.251741     -3.955118      3.603857
  H      -7.200875     -2.159951      5.562477
  H      -9.582795     -2.334529      2.726558
  H     -10.131662     -0.340440      1.376420
  H      -9.231206      1.895388      1.962775
  H      -7.946435      3.437030      3.154974
  H      -7.174071      0.137567      5.339618
  H      -0.259017     -6.026056      6.294137
  H      -0.512623     -6.402756      8.008184
  H       0.602281     -5.103470      7.539162
  H      -1.457849     -4.064428      8.367669
  H      -1.290492     -3.743526      6.644302
  H      -3.568776     -4.167039      7.382646
  H      -2.583239     -6.972420      8.137539
  H      -3.285511     -5.708717      9.168033
  H      -4.854903     -6.556357      6.845001
  H      -6.450258     -8.258687      6.769981
  H      -7.458525    -10.226799      7.886645
  H      -6.781681    -10.887478     10.184105
  H      -5.543390    -10.765944     12.164085
  H      -3.994030     -7.582247     10.272543
  N      -4.834367     -2.914325      5.579742
  N      -5.157053     -1.957258      6.325092
  H      -4.998815     -1.041277      5.864511
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.639077404681
  N      -3.940212     -3.570978      2.925593
  C      -3.710720     -4.465214      1.787367
  C      -3.375552     -5.861231      2.290781
  N      -4.303830     -6.237286      3.387061
  C      -5.660987     -6.572153      2.891731
  C      -6.698867     -6.353718      3.985953
  N      -6.395855     -5.136979      4.741719
  Mo     -4.567600     -4.379059      4.643834
  N      -3.288868     -5.385124      5.796589
  C      -2.716192     -6.617294      5.232245
  C      -3.729091     -7.267766      4.289623
  H      -2.462455     -7.349388      6.020916
  H      -1.770359     -6.414846      4.689811
  H      -4.557795     -7.685003      4.880811
  H      -3.276704     -8.090427      3.706602
  H      -7.690411     -6.286714      3.502313
  H      -6.748454     -7.238814      4.650972
  H      -5.869439     -5.890271      2.058486
  H      -5.696119     -7.605429      2.507004
  H      -2.870295     -4.117190      1.161890
  H      -4.593468     -4.500327      1.117761
  H      -2.360982     -5.858278      2.712170
  H      -3.408176     -6.606410      1.475959
  C      -2.586707     -0.081305      1.955518
  C      -2.671491     -1.603636      2.078205
  C      -4.026093     -2.148451      2.567868
  C      -5.199885     -1.892339      1.593049
  N      -5.640726     -0.518839      1.647142
  C      -6.012454      0.263961      0.584214
  C      -6.250536     -0.245491     -0.714991
  C      -6.657623      0.617443     -1.731834
  C      -6.850217      1.981408     -1.506965
  C      -6.598738      2.486674     -0.222601
  S      -6.811310      4.201804      0.187936
  C      -6.166806      1.646898      0.796815
  C      -9.208093     -5.129478      7.366566
  C      -8.328479     -5.696525      6.254714
  C      -7.521340     -4.610039      5.534840
  C      -8.401074     -3.670175      4.676701
  N      -7.971411     -2.306574      4.874967
  C      -8.305538     -1.253471      4.072246
  C      -9.146163     -1.389113      2.949260
  C      -9.442502     -0.273006      2.160095
  C      -8.946854      0.992834      2.459540
  C      -8.122400      1.136616      3.586969
  S      -7.453117      2.705464      4.064594
  C      -7.800520      0.031487      4.382233
  C      -0.343264     -5.568857      7.260571
  C      -1.489699     -4.550034      7.385790
  C      -2.939434     -5.042055      7.183457
  C      -3.308768     -6.164475      8.171620
  N      -4.633004     -6.678541      7.865426
  C      -5.136601     -7.813668      8.468828
  C      -6.143867     -8.565895      7.821993
  C      -6.699805     -9.675271      8.445412
  C      -6.271465    -10.084224      9.719587
  C      -5.263839     -9.351238     10.357072
  S      -4.651107     -9.777725     11.957628
  C      -4.695819     -8.232219      9.738983
  H      -1.555222      0.224161      1.749072
  H      -2.900980      0.413201      2.888033
  H      -3.219021      0.308434      1.150679
  H      -1.917948     -1.955614      2.800857
  H      -2.415353     -2.063481      1.109498
  H      -4.273291     -1.618071      3.501418
  H      -4.878168     -2.106363      0.564338
  H      -6.022639     -2.595157      1.840163
  H      -5.708556     -0.092922      2.574030
  H      -6.164474     -1.309040     -0.913806
  H      -6.856422      0.211640     -2.718782
  H      -7.187118      2.636957     -2.305602
  H      -7.330020      4.583088     -1.000907
  H      -5.964685      2.047123      1.783862
  H      -9.761466     -5.931308      7.868756
  H      -9.942515     -4.402519      6.981677
  H      -8.602580     -4.618816      8.127310
  H      -8.945551     -6.257156      5.537138
  H      -7.611663     -6.413967      6.696287
  H      -7.071543     -3.993975      6.329121
  H      -9.476491     -3.780928      4.940171
  H      -8.301659     -3.968269      3.613069
  H      -7.220606     -2.151069      5.542443
  H      -9.556749     -2.360914      2.689700
  H     -10.078293     -0.394480      1.280628
  H      -9.178587      1.851071      1.818989
  H      -7.908796      3.400309      2.998289
  H      -7.175008      0.143741      5.267960
  H      -0.287485     -5.977976      6.252928
  H      -0.437209     -6.406887      7.974719
  H       0.623958     -5.108148      7.467532
  H      -1.440722     -4.092404      8.386092
  H      -1.339052     -3.735991      6.657538
  H      -3.585125     -4.189627      7.432203
  H      -2.562127     -6.976785      8.156531
  H      -3.284943     -5.738435      9.182326
  H      -4.853877     -6.590833      6.867455
  H      -6.451806     -8.282802      6.827166
  H      -7.474497    -10.250430      7.924762
  H      -6.712713    -10.957343     10.197139
  H      -5.432900    -10.866800     12.128316
  H      -3.905036     -7.677827     10.256552
  N      -4.853356     -2.906646      5.612456
  N      -5.165084     -1.941786      6.351397
  H      -5.000085     -1.035990      5.879898
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.640278297554
  N      -3.938812     -3.564872      2.942889
  C      -3.709255     -4.460431      1.806944
  C      -3.381126     -5.856423      2.312432
  N      -4.316848     -6.228363      3.401332
  C      -5.669793     -6.562399      2.895634
  C      -6.713813     -6.344154      3.983713
  N      -6.416976     -5.127196      4.740772
  Mo     -4.589288     -4.369315      4.651574
  N      -3.318224     -5.375447      5.814273
  C      -2.743888     -6.606746      5.255062
  C      -3.750319     -7.257609      4.308442
  H      -2.494653     -7.336850      6.044551
  H      -1.796579     -6.405213      4.718489
  H      -4.583162     -7.672910      4.893982
  H      -3.295082     -8.081569      3.729666
  H      -7.703579     -6.278562      3.495029
  H      -6.764883     -7.229555      4.648123
  H      -5.873032     -5.879249      2.060179
  H      -5.702744     -7.597132      2.510134
  H      -2.865307     -4.116034      1.184154
  H      -4.589591     -4.493312      1.134143
  H      -2.369250     -5.856541      2.740474
  H      -3.411341     -6.602361      1.497908
  C      -2.565047     -0.077163      1.982187
  C      -2.663834     -1.598052      2.099831
  C      -4.023759     -2.140680      2.582143
  C      -5.196113     -1.895666      1.599643
  N      -5.633100     -0.522085      1.630335
  C      -6.001846      0.238822      0.549618
  C      -6.263065     -0.301803     -0.731421
  C      -6.675046      0.538325     -1.766799
  C      -6.851093      1.910898     -1.576453
  C      -6.577253      2.448257     -0.308195
  S      -6.767569      4.177392      0.066807
  C      -6.137763      1.630235      0.727289
  C      -9.251355     -5.125482      7.352949
  C      -8.354025     -5.692744      6.255901
  C      -7.539546     -4.605042      5.541099
  C      -8.412968     -3.654315      4.691005
  N      -7.972158     -2.293253      4.889513
  C      -8.306989     -1.230635      4.094159
  C      -9.159813     -1.349803      2.975950
  C      -9.446311     -0.226706      2.201720
  C      -8.925895      1.030657      2.505752
  C      -8.090526      1.157591      3.627628
  S      -7.370247      2.712685      4.097692
  C      -7.781944      0.046039      4.410572
  C      -0.371354     -5.508420      7.257382
  C      -1.524757     -4.508788      7.398126
  C      -2.966206     -5.023705      7.197544
  C      -3.319715     -6.148659      8.191775
  N      -4.638496     -6.673922      7.887731
  C      -5.119811     -7.830961      8.466602
  C      -6.147245     -8.557009      7.828122
  C      -6.684741     -9.687957      8.427356
  C      -6.228556    -10.140380      9.666767
  C      -5.194491     -9.437716     10.294533
  S      -4.509726     -9.935452     11.858950
  C      -4.640347     -8.298006      9.699277
  H      -1.525543      0.220847      1.789764
  H      -2.885293      0.414008      2.912317
  H      -3.185937      0.323384      1.170306
  H      -1.917775     -1.956269      2.828160
  H      -2.402441     -2.057933      1.133408
  H      -4.275314     -1.607903      3.514470
  H      -4.874941     -2.127780      0.572400
  H      -6.021169     -2.592872      1.862336
  H      -5.700216     -0.081453      2.547149
  H      -6.187383     -1.373604     -0.904158
  H      -6.885947      0.106262     -2.746351
  H      -7.190346      2.548436     -2.391659
  H      -7.316957      4.530878     -1.116751
  H      -5.917569      2.056986      1.705940
  H      -9.802139     -5.929021      7.859882
  H      -9.990402     -4.415712      6.953581
  H      -8.657115     -4.595709      8.111739
  H      -8.961503     -6.261596      5.532999
  H      -7.643197     -6.402852      6.709226
  H      -7.086584     -3.997501      6.340042
  H      -9.486041     -3.757866      4.953291
  H      -8.316168     -3.948002      3.627234
  H      -7.224223     -2.136493      5.567419
  H      -9.589628     -2.315050      2.713858
  H     -10.092903     -0.333984      1.328884
  H      -9.147066      1.893601      1.876600
  H      -7.804259      3.422733      3.030644
  H      -7.136071      0.146544      5.287563
  H      -0.299575     -5.910142      6.240494
  H      -0.465875     -6.358150      7.951882
  H       0.588557     -5.021391      7.478411
  H      -1.482126     -4.057509      8.402101
  H      -1.382454     -3.683342      6.683294
  H      -3.622176     -4.176499      7.445457
  H      -2.563939     -6.955235      8.176467
  H      -3.298155     -5.719438      9.203571
  H      -4.872515     -6.554688      6.897360
  H      -6.510319     -8.225108      6.849077
  H      -7.477667    -10.240991      7.913773
  H      -6.658870    -11.028808     10.127014
  H      -5.286716    -11.032795     12.014674
  H      -3.835187     -7.766680     10.203637
  N      -4.872560     -2.893148      5.623962
  N      -5.191265     -1.935207      6.371506
  H      -5.011407     -1.016178      5.924086
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.638716496945
  N      -3.939490     -3.570080      2.946236
  C      -3.707407     -4.464975      1.816423
  C      -3.380091     -5.857848      2.322687
  N      -4.315737     -6.227029      3.406053
  C      -5.668326     -6.550201      2.896837
  C      -6.711190     -6.327630      3.981919
  N      -6.410115     -5.117032      4.744217
  Mo     -4.582241     -4.371956      4.655855
  N      -3.316027     -5.383511      5.816632
  C      -2.751783     -6.614811      5.260373
  C      -3.758014     -7.258802      4.311648
  H      -2.512367     -7.342419      6.048384
  H      -1.804382     -6.419709      4.730781
  H      -4.595443     -7.667680      4.893622
  H      -3.306713     -8.086790      3.734576
  H      -7.699186     -6.252198      3.491163
  H      -6.768732     -7.214943      4.641879
  H      -5.866999     -5.859974      2.063079
  H      -5.707621     -7.585801      2.505100
  H      -2.862745     -4.119983      1.195153
  H      -4.585875     -4.499713      1.142559
  H      -2.369979     -5.858776      2.752407
  H      -3.410369     -6.604335      1.509024
  C      -2.563851     -0.076816      1.992687
  C      -2.662263     -1.599938      2.105986
  C      -4.020862     -2.146955      2.584462
  C      -5.185359     -1.901853      1.598221
  N      -5.615870     -0.530754      1.630501
  C      -6.002177      0.224936      0.557609
  C      -6.267227     -0.325993     -0.708278
  C      -6.689293      0.502846     -1.749557
  C      -6.866082      1.875110     -1.585366
  C      -6.600237      2.428946     -0.319374
  S      -6.793853      4.160130      0.029378
  C      -6.161080      1.624758      0.733643
  C      -9.252989     -5.078709      7.351768
  C      -8.362730     -5.663112      6.251322
  C      -7.535908     -4.583491      5.535838
  C      -8.396420     -3.628587      4.678194
  N      -7.958997     -2.262878      4.871662
  C      -8.291923     -1.200966      4.072517
  C      -9.147315     -1.326028      2.954613
  C      -9.445658     -0.204546      2.187599
  C      -8.936942      1.057223      2.497220
  C      -8.097955      1.190373      3.615900
  S      -7.420701      2.751440      4.118384
  C      -7.774930      0.081877      4.389892
  C      -0.394523     -5.514064      7.279871
  C      -1.534699     -4.513207      7.414875
  C      -2.965979     -5.034147      7.197177
  C      -3.316468     -6.167651      8.183824
  N      -4.634204     -6.689542      7.876922
  C      -5.114446     -7.849904      8.449280
  C      -6.158094     -8.572622      7.817932
  C      -6.682515     -9.709470      8.424943
  C      -6.209444    -10.170546      9.659849
  C      -5.153327     -9.476182     10.280131
  S      -4.483335     -9.973931     11.831039
  C      -4.593640     -8.335134      9.683873
  H      -1.517772      0.232582      1.808506
  H      -2.894125      0.410166      2.927201
  H      -3.180733      0.316557      1.173766
  H      -1.918356     -1.954692      2.834928
  H      -2.399152     -2.056792      1.137400
  H      -4.276509     -1.613229      3.515167
  H      -4.862085     -2.142916      0.578637
  H      -6.007421     -2.589905      1.858109
  H      -5.673729     -0.089164      2.529791
  H      -6.176878     -1.404672     -0.875492
  H      -6.891692      0.054888     -2.733313
  H      -7.202885      2.500690     -2.418958
  H      -7.340238      4.497121     -1.164724
  H      -5.962197      2.070895      1.729225
  H      -9.813895     -5.873928      7.869126
  H      -9.985322     -4.362728      6.951911
  H      -8.645173     -4.547707      8.105145
  H      -8.975175     -6.232543      5.529745
  H      -7.657917     -6.376361      6.707613
  H      -7.087381     -3.976493      6.337599
  H      -9.458012     -3.720306      4.931428
  H      -8.295956     -3.931071      3.622295
  H      -7.220843     -2.104018      5.560907
  H      -9.576353     -2.297767      2.693910
  H     -10.098318     -0.316892      1.318847
  H      -9.175232      1.915604      1.884081
  H      -7.864940      3.450873      3.045252
  H      -7.136679      0.190481      5.275891
  H      -0.286854     -5.920492      6.253873
  H      -0.521255     -6.363095      7.955493
  H       0.557031     -5.005090      7.536044
  H      -1.515186     -4.066192      8.430113
  H      -1.375028     -3.675437      6.714557
  H      -3.623674     -4.188406      7.443545
  H      -2.552746     -6.980182      8.156711
  H      -3.292895     -5.746624      9.213301
  H      -4.872098     -6.562682      6.896652
  H      -6.530526     -8.239976      6.842188
  H      -7.461203    -10.261973      7.926546
  H      -6.642245    -11.061155     10.123373
  H      -5.244576    -11.077187     12.000761
  H      -3.773422     -7.810450     10.182109
  N      -4.859623     -2.897895      5.627741
  N      -5.176674     -1.944939      6.381272
  H      -4.988568     -1.030298      5.940624
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.640597776461
  N      -3.925640     -3.570771      2.960104
  C      -3.693901     -4.466940      1.826570
  C      -3.376329     -5.864000      2.333326
  N      -4.323057     -6.231276      3.411755
  C      -5.675461     -6.549122      2.894228
  C      -6.724780     -6.323443      3.973920
  N      -6.420947     -5.113598      4.739895
  Mo     -4.588796     -4.372342      4.661222
  N      -3.330188     -5.389802      5.830007
  C      -2.769305     -6.627834      5.276062
  C      -3.775896     -7.267435      4.321593
  H      -2.536485     -7.359667      6.065960
  H      -1.816069     -6.439464      4.749312
  H      -4.618506     -7.672508      4.900053
  H      -3.325515     -8.097658      3.746762
  H      -7.709553     -6.244108      3.477601
  H      -6.789832     -7.211071      4.632848
  H      -5.865765     -5.859488      2.060582
  H      -5.716420     -7.582829      2.503117
  H      -2.845742     -4.125399      1.208234
  H      -4.570530     -4.496746      1.148961
  H      -2.369213     -5.868397      2.770683
  H      -3.402496     -6.609910      1.518925
  C      -2.545022     -0.084974      2.005357
  C      -2.647211     -1.605747      2.116255
  C      -4.008340     -2.146605      2.596112
  C      -5.178225     -1.904295      1.610297
  N      -5.611157     -0.530250      1.629565
  C      -5.994370      0.220111      0.548359
  C      -6.258394     -0.333780     -0.724047
  C      -6.679633      0.494989     -1.764212
  C      -6.860451      1.868968     -1.587378
  C      -6.587451      2.419995     -0.324126
  S      -6.773754      4.150799      0.025971
  C      -6.143863      1.613930      0.719064
  C      -9.273778     -5.093668      7.332360
  C      -8.371081     -5.664757      6.238313
  C      -7.544034     -4.580910      5.532315
  C      -8.404660     -3.620034      4.679654
  N      -7.959433     -2.259697      4.873214
  C      -8.292592     -1.196419      4.074251
  C      -9.143378     -1.325117      2.951809
  C      -9.445138     -0.205223      2.178973
  C      -8.951789      1.060060      2.495763
  C      -8.119399      1.198359      3.620790
  S      -7.486631      2.772626      4.142236
  C      -7.779009      0.089058      4.392950
  C      -0.379520     -5.492603      7.235360
  C      -1.532693     -4.502192      7.399762
  C      -2.967901     -5.029644      7.206505
  C      -3.306207     -6.154496      8.204188
  N      -4.628441     -6.672650      7.909098
  C      -5.110620     -7.836417      8.472074
  C      -6.165853     -8.538612      7.849074
  C      -6.695012     -9.679987      8.439221
  C      -6.201538    -10.166290      9.654909
  C      -5.136996     -9.489806     10.265325
  S      -4.414839    -10.028762     11.794766
  C      -4.589335     -8.340493      9.678199
  H      -1.501562      0.215266      1.825143
  H      -2.875442      0.403953      2.936442
  H      -3.157624      0.314970      1.187713
  H      -1.904950     -1.967017      2.845084
  H      -2.385040     -2.064588      1.148584
  H      -4.261195     -1.610360      3.525588
  H      -4.858266     -2.149127      0.586449
  H      -6.003348     -2.594731      1.880462
  H      -5.681666     -0.082476      2.538583
  H      -6.174820     -1.408341     -0.889117
  H      -6.890008      0.050974     -2.741370
  H      -7.201576      2.496854     -2.410504
  H      -7.341321      4.488005     -1.155943
  H      -5.930907      2.048187      1.695913
  H      -9.819464     -5.896495      7.850018
  H     -10.018542     -4.393279      6.925770
  H      -8.682876     -4.551034      8.086032
  H      -8.975650     -6.228611      5.508412
  H      -7.668336     -6.381302      6.693213
  H      -7.093198     -3.980082      6.336051
  H      -9.476072     -3.712938      4.944459
  H      -8.310818     -3.918253      3.616345
  H      -7.225941     -2.097289      5.565144
  H      -9.561927     -2.297315      2.686523
  H     -10.089960     -0.321544      1.303739
  H      -9.197238      1.919685      1.878051
  H      -7.917045      3.459770      3.056680
  H      -7.147887      0.201166      5.280750
  H      -0.310848     -5.883158      6.211822
  H      -0.467271     -6.349188      7.916914
  H       0.576541     -5.000103      7.458099
  H      -1.488185     -4.063667      8.412020
  H      -1.401024     -3.665364      6.696635
  H      -3.629614     -4.188631      7.454298
  H      -2.548503     -6.963781      8.175933
  H      -3.270928     -5.726511      9.224585
  H      -4.876672     -6.533480      6.926470
  H      -6.555101     -8.178524      6.892239
  H      -7.512810    -10.213000      7.939063
  H      -6.631302    -11.060319     10.108864
  H      -5.186156    -11.133501     11.945613
  H      -3.761117     -7.829826     10.164526
  N      -4.864413     -2.904593      5.639677
  N      -5.180404     -1.953950      6.396367
  H      -4.957979     -1.037093      5.968658
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.640633953824
  N      -3.973628     -3.551631      2.978432
  C      -3.746578     -4.445292      1.839988
  C      -3.420767     -5.844016      2.341232
  N      -4.354670     -6.215431      3.433011
  C      -5.712491     -6.539822      2.931090
  C      -6.752131     -6.316926      4.023563
  N      -6.446731     -5.100726      4.779300
  Mo     -4.613296     -4.357934      4.690196
  N      -3.347136     -5.376975      5.848725
  C      -2.777463     -6.607217      5.280792
  C      -3.790473     -7.250985      4.335681
  H      -2.525584     -7.341242      6.065341
  H      -1.832773     -6.405444      4.740353
  H      -4.623866     -7.662526      4.923222
  H      -3.341562     -8.076364      3.753866
  H      -7.743310     -6.247100      3.538368
  H      -6.804534     -7.201769      4.688921
  H      -5.914552     -5.853182      2.098556
  H      -5.753100     -7.573074      2.542793
  H      -2.903447     -4.099840      1.216792
  H      -4.627965     -4.475577      1.168274
  H      -2.407294     -5.848416      2.765677
  H      -3.456339     -6.588197      1.525099
  C      -2.553884     -0.064207      2.063533
  C      -2.667452     -1.586418      2.174460
  C      -4.041947     -2.125133      2.623089
  C      -5.188589     -1.873400      1.615183
  N      -5.592606     -0.491572      1.615598
  C      -5.981803      0.242749      0.525768
  C      -6.269015     -0.327701     -0.733482
  C      -6.693092      0.488174     -1.782704
  C      -6.852335      1.863655     -1.630123
  C      -6.559214      2.432369     -0.378128
  S      -6.733743      4.172676     -0.045223
  C      -6.112642      1.639689      0.674042
  C      -9.282557     -5.057047      7.390722
  C      -8.392558     -5.638276      6.293535
  C      -7.570469     -4.561165      5.567083
  C      -8.434960     -3.616303      4.700960
  N      -7.960862     -2.259541      4.855704
  C      -8.282678     -1.210914      4.040442
  C      -9.127250     -1.344338      2.918641
  C      -9.403455     -0.234564      2.121722
  C      -8.883389      1.025011      2.408715
  C      -8.056438      1.167648      3.534065
  S      -7.349187      2.736179      3.987893
  C      -7.755636      0.067412      4.338458
  C      -0.384147     -5.440164      7.237657
  C      -1.562546     -4.479128      7.427789
  C      -2.991846     -5.032154      7.232264
  C      -3.311081     -6.178324      8.214357
  N      -4.618016     -6.726075      7.907470
  C      -5.078362     -7.901320      8.459306
  C      -6.160261     -8.578771      7.853543
  C      -6.676609     -9.729254      8.433058
  C      -6.152724    -10.247184      9.619456
  C      -5.066138     -9.593182     10.211055
  S      -4.296838    -10.173612     11.703405
  C      -4.524596     -8.437634      9.634968
  H      -1.507621      0.228431      1.906008
  H      -2.900799      0.428120      2.983717
  H      -3.145010      0.339844      1.232443
  H      -1.942243     -1.951641      2.920304
  H      -2.387661     -2.045740      1.212130
  H      -4.313825     -1.595557      3.553191
  H      -4.851460     -2.132616      0.599796
  H      -6.032967     -2.545478      1.873778
  H      -5.661509     -0.031139      2.524927
  H      -6.204160     -1.403014     -0.878025
  H      -6.924589      0.033779     -2.744625
  H      -7.197862      2.481610     -2.457538
  H      -7.315257      4.493453     -1.223112
  H      -5.884829      2.090049      1.644668
  H      -9.830489     -5.853960      7.914148
  H     -10.024715     -4.354463      6.987466
  H      -8.683138     -4.515400      8.137109
  H      -9.005833     -6.212260      5.577170
  H      -7.683716     -6.348532      6.750774
  H      -7.118364     -3.944813      6.361572
  H      -9.506064     -3.690638      4.983661
  H      -8.361664     -3.941771      3.643564
  H      -7.233654     -2.091570      5.552835
  H      -9.559241     -2.309816      2.670148
  H     -10.042227     -0.354231      1.245327
  H      -9.097738      1.878808      1.761881
  H      -7.761878      3.421139      2.897619
  H      -7.120285      0.180562      5.218879
  H      -0.305407     -5.802400      6.203847
  H      -0.455022     -6.321536      7.895434
  H       0.562858     -4.928805      7.473999
  H      -1.519904     -4.057968      8.444291
  H      -1.453538     -3.626062      6.738996
  H      -3.668497     -4.204894      7.495551
  H      -2.536167     -6.967551      8.184295
  H      -3.294487     -5.762773      9.233201
  H      -4.875295     -6.572025      6.927992
  H      -6.581089     -8.192844      6.916333
  H      -7.507527    -10.244963      7.946965
  H      -6.572341    -11.148078     10.065742
  H      -5.065492    -11.274084     11.843485
  H      -3.671847     -7.948906     10.108567
  N      -4.888446     -2.884973      5.669333
  N      -5.204577     -1.929135      6.420047
  H      -5.002446     -1.013640      5.978599
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.641028016285
  N      -3.951647     -3.558242      2.976400
  C      -3.713367     -4.454206      1.844749
  C      -3.395494     -5.850271      2.352810
  N      -4.342730     -6.218994      3.430141
  C      -5.694224     -6.536949      2.912769
  C      -6.744025     -6.313434      3.993365
  N      -6.442503     -5.103302      4.758010
  Mo     -4.610609     -4.362324      4.681484
  N      -3.352799     -5.381761      5.849220
  C      -2.787915     -6.616354      5.291558
  C      -3.793375     -7.255008      4.338191
  H      -2.551344     -7.350138      6.080871
  H      -1.835597     -6.423830      4.762113
  H      -4.634351     -7.662855      4.916760
  H      -3.341443     -8.082388      3.761479
  H      -7.729004     -6.235668      3.497096
  H      -6.807399     -7.200791      4.653884
  H      -5.884257     -5.846724      2.079689
  H      -5.733886     -7.569561      2.521355
  H      -2.862224     -4.111913      1.230289
  H      -4.586591     -4.484883      1.163038
  H      -2.388983     -5.853583      2.792456
  H      -3.418948     -6.596066      1.538272
  C      -2.555779     -0.078060      2.035256
  C      -2.663224     -1.599766      2.143607
  C      -4.028569     -2.135473      2.613072
  C      -5.189286     -1.889733      1.618525
  N      -5.605781     -0.509881      1.626217
  C      -5.997324      0.226968      0.537152
  C      -6.264108     -0.344792     -0.728158
  C      -6.686123      0.470230     -1.780724
  C      -6.863865      1.847363     -1.623598
  C      -6.587726      2.416067     -0.368055
  S      -6.773441      4.155337     -0.039561
  C      -6.145693      1.623409      0.687885
  C      -9.307842     -5.074234      7.330545
  C      -8.402912     -5.646904      6.243916
  C      -7.569355     -4.566491      5.542260
  C      -8.421843     -3.606756      4.683579
  N      -7.957310     -2.251362      4.864418
  C      -8.279045     -1.191246      4.059525
  C      -9.134395     -1.314384      2.943187
  C      -9.420653     -0.195061      2.163816
  C      -8.900255      1.065775      2.463650
  C      -8.061616      1.196889      3.581483
  S      -7.364328      2.762931      4.061478
  C      -7.746745      0.087511      4.365910
  C      -0.394959     -5.463577      7.227277
  C      -1.558432     -4.487172      7.413723
  C      -2.990033     -5.024639      7.228476
  C      -3.314900     -6.155807      8.226118
  N      -4.630443     -6.694986      7.933777
  C      -5.086386     -7.877624      8.479980
  C      -6.154103     -8.567110      7.863587
  C      -6.662944     -9.723999      8.437791
  C      -6.141665    -10.237083      9.630753
  C      -5.065072     -9.573854     10.232539
  S      -4.312150    -10.144756     11.731377
  C      -4.534119     -8.410262      9.661269
  H      -1.510757      0.218252      1.866419
  H      -2.893115      0.410572      2.962664
  H      -3.159893      0.327320      1.212907
  H      -1.925998     -1.965839      2.876700
  H      -2.396740     -2.057965      1.177725
  H      -4.287805     -1.599313      3.539241
  H      -4.866324     -2.144062      0.597681
  H      -6.022313     -2.572487      1.888047
  H      -5.680260     -0.056590      2.531893
  H      -6.181869     -1.421994     -0.877599
  H      -6.899625      0.013072     -2.751722
  H      -7.205028      2.464889     -2.455778
  H      -7.343653      4.474651     -1.223433
  H      -5.934974      2.070978      1.661142
  H      -9.852556     -5.875559      7.847288
  H     -10.051809     -4.377438      6.920261
  H      -8.719554     -4.528350      8.082704
  H      -9.003234     -6.211668      5.513654
  H      -7.701555     -6.362082      6.703142
  H      -7.122238     -3.964442      6.347661
  H      -9.491682     -3.686549      4.949433
  H      -8.333135     -3.912929      3.625623
  H      -7.232121     -2.090829      5.565058
  H      -9.570701     -2.280993      2.688058
  H     -10.068923     -0.307137      1.292801
  H      -9.124883      1.926536      1.833945
  H      -7.756037      3.456581      2.966762
  H      -7.098135      0.196288      5.241745
  H      -0.336326     -5.839418      6.198385
  H      -0.463991     -6.329846      7.901372
  H       0.558948     -4.966350      7.444788
  H      -1.505194     -4.058157      8.428981
  H      -1.445388     -3.643811      6.715395
  H      -3.657292     -4.189448      7.484103
  H      -2.547670     -6.952275      8.200638
  H      -3.288750     -5.727721      9.240466
  H      -4.895127     -6.530537      6.958868
  H      -6.564424     -8.186412      6.928001
  H      -7.479848    -10.248707      7.946257
  H      -6.556354    -11.141952     10.074153
  H      -5.069555    -11.256694     11.874372
  H      -3.693503     -7.910538     10.140632
  N      -4.878497     -2.891669      5.660732
  N      -5.184043     -1.942038      6.424715
  H      -4.959571     -1.024540      5.996107
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.640994253195
  N      -3.952240     -3.565249      2.990798
  C      -3.713583     -4.461873      1.859580
  C      -3.401930     -5.859192      2.368071
  N      -4.353117     -6.222393      3.443806
  C      -5.706120     -6.528387      2.923423
  C      -6.755922     -6.297986      4.001413
  N      -6.450019     -5.087045      4.763422
  Mo     -4.610118     -4.363533      4.696578
  N      -3.362128     -5.392967      5.866375
  C      -2.804201     -6.630353      5.307901
  C      -3.814016     -7.262439      4.353268
  H      -2.572438     -7.364444      6.095836
  H      -1.851812     -6.442999      4.779884
  H      -4.659482     -7.660862      4.931677
  H      -3.368539     -8.095099      3.778405
  H      -7.739197     -6.217318      3.502600
  H      -6.824525     -7.182423      4.664572
  H      -5.889357     -5.833635      2.092183
  H      -5.753986     -7.560140      2.528179
  H      -2.860380     -4.121895      1.247831
  H      -4.585539     -4.489002      1.175817
  H      -2.395608     -5.867330      2.809366
  H      -3.427899     -6.605209      1.552661
  C      -2.533594     -0.081583      2.065740
  C      -2.642886     -1.602617      2.172613
  C      -4.015469     -2.139353      2.629261
  C      -5.165944     -1.891616      1.623323
  N      -5.565900     -0.508385      1.615837
  C      -5.967230      0.218277      0.527066
  C      -6.249656     -0.362330     -0.725950
  C      -6.681652      0.443372     -1.778590
  C      -6.852752      1.820188     -1.635870
  C      -6.563234      2.399411     -0.390492
  S      -6.735868      4.139514     -0.082262
  C      -6.112301      1.616934      0.668364
  C      -9.322971     -5.039952      7.336599
  C      -8.427804     -5.618751      6.238442
  C      -7.578917     -4.543178      5.540618
  C      -8.421982     -3.576637      4.678472
  N      -7.940677     -2.221496      4.838716
  C      -8.279791     -1.163949      4.035360
  C      -9.141633     -1.299739      2.921940
  C      -9.450894     -0.185702      2.141078
  C      -8.956844      1.081571      2.443891
  C      -8.113204      1.224171      3.559105
  S      -7.470489      2.796982      4.064364
  C      -7.762145      0.121512      4.334219
  C      -0.394735     -5.430635      7.210182
  C      -1.569701     -4.476647      7.424942
  C      -2.992302     -5.037389      7.242769
  C      -3.293720     -6.182331      8.229260
  N      -4.614008     -6.709090      7.946389
  C      -5.071702     -7.897135      8.476640
  C      -6.170242     -8.564237      7.885550
  C      -6.676561     -9.726133      8.457131
  C      -6.111601    -10.269963      9.621185
  C      -5.006055     -9.630012     10.193514
  S      -4.203670    -10.241287     11.652005
  C      -4.483311     -8.458928      9.626034
  H      -1.485151      0.217637      1.911713
  H      -2.885640      0.407719      2.990153
  H      -3.124997      0.317287      1.235529
  H      -1.913771     -1.966444      2.912057
  H      -2.367435     -2.059284      1.205264
  H      -4.281655     -1.603237      3.556276
  H      -4.838654     -2.161805      0.609894
  H      -6.006180     -2.559554      1.894750
  H      -5.641277     -0.050133      2.513846
  H      -6.171862     -1.441854     -0.866624
  H      -6.907146     -0.022359     -2.742094
  H      -7.199169      2.429771     -2.471480
  H      -7.334297      4.444178     -1.258316
  H      -5.891444      2.074569      1.638796
  H      -9.875676     -5.839698      7.851618
  H     -10.063952     -4.328528      6.935471
  H      -8.722675     -4.504968      8.091118
  H      -9.038241     -6.172868      5.504855
  H      -7.734108     -6.346612      6.692136
  H      -7.131548     -3.945846      6.349593
  H      -9.490353     -3.639098      4.957493
  H      -8.346305     -3.895115      3.618053
  H      -7.222197     -2.054072      5.542968
  H      -9.565719     -2.273873      2.670512
  H     -10.105160     -0.309723      1.272826
  H      -9.211529      1.936492      1.825156
  H      -7.873373      3.468670      2.960750
  H      -7.115256      0.242975      5.207938
  H      -0.329530     -5.787123      6.170599
  H      -0.455310     -6.311896      7.861492
  H       0.551253     -4.913645      7.439443
  H      -1.518844     -4.064655      8.449427
  H      -1.474143     -3.614457      6.743757
  H      -3.671219     -4.214517      7.509296
  H      -2.522126     -6.981662      8.171404
  H      -3.248042     -5.773731      9.261155
  H      -4.898680     -6.523359      6.983816
  H      -6.612993     -8.158278      6.976641
  H      -7.534587    -10.226792      7.988375
  H      -6.525277    -11.177393     10.064874
  H      -4.974071    -11.349770     11.789209
  H      -3.618545     -7.977344     10.081745
  N      -4.880011     -2.896230      5.673543
  N      -5.187836     -1.937164      6.421144
  H      -4.938302     -1.026275      6.002780
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.641490985106
  N      -3.963087     -3.558093      3.000006
  C      -3.720570     -4.454509      1.868876
  C      -3.409952     -5.852202      2.377970
  N      -4.363666     -6.217136      3.451085
  C      -5.715913     -6.521879      2.927703
  C      -6.767055     -6.293229      4.005289
  N      -6.461368     -5.083748      4.770810
  Mo     -4.622145     -4.358903      4.705696
  N      -3.374651     -5.390250      5.874967
  C      -2.817502     -6.628643      5.316430
  C      -3.826324     -7.258960      4.359944
  H      -2.587949     -7.364101      6.104186
  H      -1.863911     -6.442227      4.789724
  H      -4.672453     -7.658278      4.936579
  H      -3.380529     -8.090826      3.784487
  H      -7.749832     -6.210650      3.505645
  H      -6.836242     -7.179323      4.666560
  H      -5.897587     -5.825349      2.097587
  H      -5.763550     -7.552778      2.530550
  H      -2.865090     -4.114225      1.259935
  H      -4.590131     -4.481436      1.182199
  H      -2.405451     -5.859656      2.822174
  H      -3.432627     -6.597544      1.562567
  C      -2.533902     -0.080186      2.078935
  C      -2.650930     -1.601960      2.184726
  C      -4.024823     -2.132855      2.638698
  C      -5.172917     -1.882809      1.630490
  N      -5.568297     -0.497626      1.617137
  C      -5.972052      0.222807      0.522934
  C      -6.251470     -0.365611     -0.729913
  C      -6.682107      0.434408     -1.788615
  C      -6.854607      1.812802     -1.651628
  C      -6.569284      2.399309     -0.406171
  S      -6.743063      4.142384     -0.106993
  C      -6.120516      1.621996      0.657607
  C      -9.340055     -5.036650      7.332960
  C      -8.441035     -5.613549      6.239726
  C      -7.591372     -4.538401      5.544397
  C      -8.431148     -3.573814      4.678248
  N      -7.942119     -2.222496      4.834317
  C      -8.272093     -1.166389      4.028531
  C      -9.133543     -1.298069      2.916424
  C      -9.432759     -0.184150      2.133294
  C      -8.923950      1.079864      2.428460
  C      -8.075779      1.218800      3.539165
  S      -7.409009      2.789972      4.028806
  C      -7.741640      0.114738      4.322065
  C      -0.402815     -5.418543      7.202143
  C      -1.580382     -4.469381      7.427807
  C      -3.002733     -5.032962      7.251371
  C      -3.299598     -6.176197      8.241204
  N      -4.617462     -6.713489      7.961741
  C      -5.061610     -7.909417      8.485321
  C      -6.161361     -8.572125      7.896998
  C      -6.654509     -9.742969      8.458917
  C      -6.086595    -10.296250      9.609843
  C      -4.974173     -9.662657     10.179756
  S      -4.156353    -10.289141     11.623274
  C      -4.457814     -8.485088      9.621990
  H      -1.483500      0.212655      1.930174
  H      -2.885570      0.408648      3.001038
  H      -3.121445      0.326740      1.245423
  H      -1.922997     -1.973441      2.923673
  H      -2.378767     -2.057532      1.219474
  H      -4.292370     -1.596359      3.563315
  H      -4.844876     -2.156166      0.616470
  H      -6.016999     -2.549865      1.901898
  H      -5.651541     -0.036583      2.518814
  H      -6.175381     -1.444162     -0.862622
  H      -6.909482     -0.035071     -2.746946
  H      -7.200594      2.418628     -2.489617
  H      -7.338480      4.441206     -1.285453
  H      -5.901426      2.082785      1.622943
  H      -9.888439     -5.836779      7.849891
  H     -10.083115     -4.332490      6.927727
  H      -8.744829     -4.496075      8.085220
  H      -9.047653     -6.168365      5.505225
  H      -7.747125     -6.339970      6.695605
  H      -7.146765     -3.939406      6.353949
  H      -9.500253     -3.631274      4.956558
  H      -8.356695     -3.895152      3.621472
  H      -7.229489     -2.056575      5.546229
  H      -9.566041     -2.267681      2.668071
  H     -10.087552     -0.304559      1.267132
  H      -9.168033      1.935926      1.804294
  H      -7.795073      3.462471      2.919398
  H      -7.091877      0.232154      5.192953
  H      -0.348035     -5.768019      6.162009
  H      -0.451953     -6.303104      7.852340
  H       0.543406     -4.905031      7.424388
  H      -1.522149     -4.061305      8.452678
  H      -1.493759     -3.606988      6.747846
  H      -3.682588     -4.212003      7.518448
  H      -2.525866     -6.969324      8.188049
  H      -3.256566     -5.763084      9.266893
  H      -4.910093     -6.517566      7.002019
  H      -6.622487     -8.152286      6.996452
  H      -7.506624    -10.241767      7.992972
  H      -6.493965    -11.208968     10.046312
  H      -4.912320    -11.403527     11.756438
  H      -3.589411     -8.007927     10.075287
  N      -4.886764     -2.889673      5.686132
  N      -5.187488     -1.931843      6.441320
  H      -4.932155     -1.020627      6.023218
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.622096721891
  N      -3.966674     -3.555466      3.015570
  C      -3.718191     -4.449948      1.884379
  C      -3.413341     -5.848935      2.392982
  N      -4.372229     -6.214301      3.461240
  C      -5.723563     -6.516039      2.933940
  C      -6.778328     -6.286610      4.008734
  N      -6.473802     -5.077545      4.774978
  Mo     -4.633369     -4.358522      4.716738
  N      -3.388432     -5.391944      5.886464
  C      -2.830878     -6.630123      5.328537
  C      -3.838028     -7.257210      4.370089
  H      -2.603358     -7.367988      6.117061
  H      -1.875077     -6.444725      4.802669
  H      -4.685408     -7.656562      4.945134
  H      -3.391443     -8.088089      3.793940
  H      -7.759493     -6.203051      3.506095
  H      -6.850260     -7.171790      4.671270
  H      -5.901292     -5.819722      2.104103
  H      -5.771717     -7.545541      2.536608
  H      -2.857157     -4.110866      1.282343
  H      -4.582482     -4.472691      1.190906
  H      -2.411292     -5.857916      2.843646
  H      -3.431241     -6.593373      1.576258
  C      -2.537903     -0.074378      2.107982
  C      -2.654127     -1.597221      2.206532
  C      -4.029459     -2.130852      2.657324
  C      -5.175247     -1.884769      1.646130
  N      -5.571731     -0.501780      1.626678
  C      -5.986759      0.208957      0.529268
  C      -6.266533     -0.390637     -0.717782
  C      -6.696975      0.399185     -1.785103
  C      -6.870288      1.778085     -1.659371
  C      -6.587289      2.375286     -0.418251
  S      -6.765006      4.122602     -0.131909
  C      -6.139222      1.607208      0.652252
  C      -9.364788     -5.013599      7.321634
  C      -8.464601     -5.595879      6.235184
  C      -7.605489     -4.525533      5.540460
  C      -8.435008     -3.559791      4.668915
  N      -7.927259     -2.215947      4.819959
  C      -8.259492     -1.158779      4.018810
  C      -9.136522     -1.283441      2.919234
  C      -9.431324     -0.167432      2.138140
  C      -8.896892      1.093146      2.417229
  C      -8.029333      1.223951      3.512059
  S      -7.307727      2.790477      3.965228
  C      -7.707202      0.116392      4.298908
  C      -0.408963     -5.382591      7.189597
  C      -1.597271     -4.449420      7.429279
  C      -3.015455     -5.030922      7.263142
  C      -3.298686     -6.177017      8.255598
  N      -4.618880     -6.713451      7.989891
  C      -5.049730     -7.921533      8.494621
  C      -6.156376     -8.573208      7.903044
  C      -6.642789     -9.755131      8.442713
  C      -6.050915    -10.333766      9.575847
  C      -4.937859     -9.708195     10.147181
  S      -4.101297    -10.362134     11.568609
  C      -4.438715     -8.515253      9.610200
  H      -1.490502      0.219260      1.961700
  H      -2.891371      0.412296      3.030544
  H      -3.124118      0.334496      1.277113
  H      -1.925400     -1.969345      2.945587
  H      -2.379106     -2.049813      1.237717
  H      -4.299936     -1.595551      3.584093
  H      -4.845669     -2.165769      0.633628
  H      -6.018241     -2.551008      1.921505
  H      -5.664238     -0.036694      2.526013
  H      -6.184544     -1.470713     -0.844161
  H      -6.917430     -0.080368     -2.745905
  H      -7.213319      2.376445     -2.503992
  H      -7.366312      4.409367     -1.308106
  H      -5.926777      2.075770      1.616636
  H      -9.913029     -5.810025      7.844323
  H     -10.106429     -4.317698      6.910582
  H      -8.770759     -4.464746      8.068143
  H      -9.070922     -6.151451      5.499069
  H      -7.774928     -6.322185      6.696700
  H      -7.161461     -3.926054      6.351249
  H      -9.504661     -3.605137      4.946423
  H      -8.362095     -3.886730      3.614864
  H      -7.214404     -2.052263      5.532894
  H      -9.582985     -2.247202      2.678336
  H     -10.097532     -0.281699      1.281868
  H      -9.130975      1.953826      1.787020
  H      -7.658859      3.466486      2.844859
  H      -7.031900      0.229221      5.152918
  H      -0.355574     -5.723828      6.146633
  H      -0.444743     -6.276364      7.832731
  H       0.532851     -4.857846      7.409951
  H      -1.534427     -4.043479      8.452143
  H      -1.526850     -3.584340      6.752570
  H      -3.704713     -4.215917      7.534116
  H      -2.528463     -6.968403      8.192940
  H      -3.244238     -5.766171      9.276640
  H      -4.928835     -6.494980      7.039321
  H      -6.620133     -8.138846      7.022290
  H      -7.499815    -10.244957      7.976164
  H      -6.447134    -11.256484      9.997637
  H      -4.844932    -11.485914     11.681242
  H      -3.574469     -8.041841     10.064024
  N      -4.889720     -2.887286      5.701287
  N      -5.182829     -1.938515      6.469105
  H      -4.934547     -1.020204      6.046717
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.641585783043
  N      -3.991311     -3.552433      3.038614
  C      -3.741435     -4.448538      1.909139
  C      -3.442493     -5.847786      2.419377
  N      -4.403058     -6.209526      3.488001
  C      -5.756649     -6.505200      2.963148
  C      -6.807830     -6.271074      4.041529
  N      -6.499026     -5.057489      4.799531
  Mo     -4.654174     -4.351635      4.744473
  N      -3.415654     -5.391714      5.912618
  C      -2.861470     -6.631035      5.352656
  C      -3.872417     -7.254172      4.396090
  H      -2.634299     -7.370868      6.140081
  H      -1.905924     -6.447013      4.824159
  H      -4.720686     -7.649974      4.972850
  H      -3.430288     -8.086701      3.819012
  H      -7.791544     -6.190233      3.541748
  H      -6.877743     -7.151366      4.711489
  H      -5.933194     -5.807735      2.134306
  H      -5.810396     -7.533648      2.565388
  H      -2.876591     -4.113450      1.310397
  H      -4.603489     -4.467482      1.212755
  H      -2.440076     -5.859710      2.870992
  H      -3.461975     -6.592684      1.602377
  C      -2.528578     -0.080569      2.150222
  C      -2.654514     -1.603111      2.246480
  C      -4.038840     -2.127889      2.681287
  C      -5.170578     -1.872244      1.655457
  N      -5.538604     -0.479458      1.615485
  C      -5.960469      0.213181      0.506485
  C      -6.244778     -0.402681     -0.732303
  C      -6.677311      0.372674     -1.810866
  C      -6.849098      1.752603     -1.703616
  C      -6.562002      2.364746     -0.471950
  S      -6.746670      4.118204     -0.201576
  C      -6.110630      1.610761      0.607852
  C      -9.401350     -4.976074      7.329233
  C      -8.501343     -5.562936      6.248020
  C      -7.628890     -4.498251      5.561008
  C      -8.444643     -3.529850      4.682794
  N      -7.908644     -2.193213      4.807370
  C      -8.243868     -1.141576      4.001316
  C      -9.114282     -1.281141      2.896220
  C      -9.414092     -0.172499      2.101706
  C      -8.892372      1.094151      2.372468
  C      -8.033127      1.237210      3.471405
  S      -7.322397      2.812759      3.915358
  C      -7.699121      0.139352      4.267743
  C      -0.424025     -5.337356      7.166201
  C      -1.625163     -4.428635      7.443029
  C      -3.036263     -5.029640      7.287707
  C      -3.296637     -6.181126      8.276904
  N      -4.614075     -6.733781      8.022791
  C      -5.018013     -7.960578      8.500400
  C      -6.152279     -8.589020      7.929832
  C      -6.613130     -9.790960      8.444897
  C      -5.977872    -10.410023      9.530329
  C      -4.847273     -9.804301     10.077389
  S      -3.955801    -10.509502     11.438637
  C      -4.363398     -8.594395      9.567323
  H      -1.476596      0.207695      2.022324
  H      -2.894929      0.405962      3.067518
  H      -3.099854      0.331823      1.309855
  H      -1.933384     -1.982994      2.990059
  H      -2.375239     -2.051524      1.278379
  H      -4.318430     -1.592214      3.603378
  H      -4.835976     -2.170594      0.649742
  H      -6.027639     -2.523168      1.928792
  H      -5.639156     -0.007204      2.508883
  H      -6.163463     -1.484040     -0.844452
  H      -6.900434     -0.119196     -2.765753
  H      -7.194234      2.340818     -2.554840
  H      -7.365683      4.386354     -1.372681
  H      -5.895027      2.091510      1.565459
  H      -9.955399     -5.770470      7.846362
  H     -10.137147     -4.274371      6.916325
  H      -8.807848     -4.432882      8.077686
  H      -9.106592     -6.111555      5.508459
  H      -7.818294     -6.295871      6.712260
  H      -7.186700     -3.902013      6.374130
  H      -9.512812     -3.549795      4.967527
  H      -8.384486     -3.873176      3.633356
  H      -7.209886     -2.026471      5.533182
  H      -9.551517     -2.250390      2.661178
  H     -10.074389     -0.298588      1.242491
  H      -9.132067      1.949481      1.735603
  H      -7.664874      3.470225      2.781208
  H      -7.030251      0.278699      5.139912
  H      -0.384205     -5.653711      6.116291
  H      -0.434546     -6.245583      7.790774
  H       0.513355     -4.804990      7.382409
  H      -1.551518     -4.040025      8.471471
  H      -1.581547     -3.550658      6.780483
  H      -3.734570     -4.226018      7.567371
  H      -2.519066     -6.961198      8.203103
  H      -3.236285     -5.774101      9.295052
  H      -4.954804     -6.485332      7.089788
  H      -6.656622     -8.120195      7.089290
  H      -7.485816    -10.262725      7.999078
  H      -6.355636    -11.346851      9.935347
  H      -4.691719    -11.637442     11.536775
  H      -3.470507     -8.141200     10.004468
  N      -4.903923     -2.877357      5.724639
  N      -5.187088     -1.920057      6.487061
  H      -4.907981     -1.010954      6.076531
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.641700544568
  N      -3.992573     -3.551489      3.049273
  C      -3.736727     -4.449532      1.921958
  C      -3.441622     -5.849026      2.435350
  N      -4.409875     -6.209289      3.496457
  C      -5.760308     -6.493729      2.960751
  C      -6.815122     -6.258584      4.032839
  N      -6.505350     -5.048964      4.798410
  Mo     -4.657239     -4.349986      4.755379
  N      -3.427649     -5.398388      5.925767
  C      -2.883132     -6.644159      5.369399
  C      -3.892860     -7.259615      4.406163
  H      -2.669218     -7.384849      6.156298
  H      -1.924348     -6.468764      4.849202
  H      -4.746641     -7.649443      4.977009
  H      -3.454042     -8.095313      3.831932
  H      -7.794335     -6.169857      3.526968
  H      -6.892181     -7.141733      4.697614
  H      -5.926957     -5.787719      2.134834
  H      -5.818955     -7.520793      2.555265
  H      -2.868371     -4.115099      1.327812
  H      -4.595199     -4.468678      1.221583
  H      -2.443238     -5.862068      2.893306
  H      -3.456564     -6.593469      1.618774
  C      -2.512564     -0.087157      2.163273
  C      -2.648306     -1.611313      2.253443
  C      -4.031415     -2.128160      2.688949
  C      -5.159028     -1.869568      1.662514
  N      -5.514230     -0.474341      1.611217
  C      -5.937908      0.210747      0.499483
  C      -6.217819     -0.412100     -0.738153
  C      -6.662429      0.358649     -1.810980
  C      -6.841786      1.739566     -1.708660
  C      -6.554700      2.357888     -0.482776
  S      -6.726929      4.106180     -0.235182
  C      -6.101325      1.611793      0.600568
  C      -9.421217     -4.973201      7.314785
  C      -8.523216     -5.554069      6.221878
  C      -7.639501     -4.488630      5.552367
  C      -8.446347     -3.512540      4.669593
  N      -7.898791     -2.177313      4.781407
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  C      -0.431655     -5.334206      7.140455
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  C      -4.791942     -9.838140     10.062583
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  H      -1.456287      0.199098      2.042591
  H      -2.879300      0.394944      3.082734
  H      -3.078312      0.331770      1.320553
  H      -1.927665     -2.001016      2.989551
  H      -2.378840     -2.053830      1.283610
  H      -4.310701     -1.588740      3.605842
  H      -4.827977     -2.177066      0.659544
  H      -6.020248     -2.513865      1.938240
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  H      -6.134263     -1.493882     -0.845212
  H      -6.898263     -0.134233     -2.749786
  H      -7.193071      2.323273     -2.558918
  H      -7.347591      4.365966     -1.408611
  H      -5.885606      2.099214      1.553782
  H      -9.980037     -5.771537      7.820471
  H     -10.156378     -4.253487      6.912876
  H      -8.821879     -4.447674      8.074423
  H      -9.130660     -6.084245      5.472797
  H      -7.846274     -6.302340      6.676338
  H      -7.204062     -3.898607      6.373448
  H      -9.514130     -3.519880      4.957363
  H      -8.392683     -3.859797      3.620712
  H      -7.214828     -2.011036      5.519496
  H      -9.541509     -2.239685      2.639811
  H     -10.088165     -0.288619      1.230950
  H      -9.180292      1.962652      1.742773
  H      -7.752411      3.475340      2.810934
  H      -7.061068      0.297482      5.128904
  H      -0.407665     -5.637571      6.085818
  H      -0.431933     -6.244244      7.755325
  H       0.506118     -4.805099      7.351473
  H      -1.544824     -4.056534      8.480873
  H      -1.595890     -3.543038      6.791231
  H      -3.733746     -4.233315      7.583556
  H      -2.504291     -6.974758      8.186035
  H      -3.200594     -5.789910      9.314436
  H      -4.969873     -6.458531      7.128835
  H      -6.700937     -8.087967      7.154458
  H      -7.506768    -10.247014      8.066949
  H      -6.342015    -11.361382      9.951162
  H      -4.610771    -11.694957     11.491921
  H      -3.410866     -8.176441      9.971093
  N      -4.907948     -2.879495      5.736077
  N      -5.184825     -1.911432      6.490177
  H      -4.868869     -1.011813      6.095072
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642114725428
  N      -3.983307     -3.556567      3.048444
  C      -3.732115     -4.453532      1.919126
  C      -3.439221     -5.853971      2.430569
  N      -4.406103     -6.212185      3.493955
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  C      -6.811807     -6.260189      4.033950
  N      -6.500537     -5.049855      4.797986
  Mo     -4.651194     -4.352942      4.753263
  N      -3.420074     -5.401008      5.921948
  C      -2.876174     -6.646903      5.365253
  C      -3.887984     -7.262429      4.403493
  H      -2.660539     -7.387365      6.152222
  H      -1.917957     -6.472099      4.843108
  H      -4.741397     -7.651142      4.976276
  H      -3.450579     -8.098984      3.828695
  H      -7.791138     -6.171658      3.529283
  H      -6.888931     -7.142428      4.699315
  H      -5.926599     -5.793218      2.134449
  H      -5.817635     -7.524406      2.557201
  H      -2.864381     -4.120643      1.323543
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  H      -2.439458     -5.869383      2.886150
  H      -3.457754     -6.598143      1.613301
  C      -2.503481     -0.091220      2.160935
  C      -2.636454     -1.612617      2.256562
  C      -4.022047     -2.130363      2.691293
  C      -5.152050     -1.871343      1.664486
  N      -5.512603     -0.477503      1.615938
  C      -5.940522      0.209589      0.508319
  C      -6.226148     -0.411785     -0.726128
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  C      -9.414463     -4.960410      7.318300
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  C      -7.634258     -4.486924      5.552061
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  H      -1.447779      0.191802      2.037584
  H      -2.870514      0.395008      3.077181
  H      -3.070719      0.325111      1.317444
  H      -1.915343     -1.997710      2.997006
  H      -2.361168     -2.059099      1.288026
  H      -4.299891     -1.592901      3.611588
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  H      -6.012842     -2.517463      1.940314
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  H      -6.144529     -1.491923     -0.831802
  H      -6.896875     -0.138177     -2.750501
  H      -7.195911      2.320424     -2.555849
  H      -7.375628      4.369471     -1.382528
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  H     -10.144726     -4.246494      6.910222
  H      -8.815053     -4.428302      8.072430
  H      -9.126181     -6.088143      5.487290
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  H      -9.509706     -3.521130      4.955558
  H      -8.387172     -3.866895      3.620720
  H      -7.204402     -2.011223      5.510047
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  H     -10.119642     -0.296244      1.247560
  H      -9.200906      1.956580      1.747464
  H      -7.752826      3.476374      2.791617
  H      -7.054623      0.294138      5.116923
  H      -0.391868     -5.636071      6.091114
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  H      -1.544849     -4.052353      8.477741
  H      -1.591086     -3.544712      6.789271
  H      -3.729888     -4.236796      7.578632
  H      -2.511540     -6.979648      8.180593
  H      -3.197180     -5.793771      9.307198
  H      -4.965074     -6.463601      7.121384
  H      -6.688436     -8.092190      7.127309
  H      -7.499825    -10.248607      8.031914
  H      -6.340411    -11.358973      9.932493
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  H      -3.442366     -8.156014      9.987925
  N      -4.901304     -2.882143      5.734951
  N      -5.181491     -1.917362      6.488944
  H      -4.883159     -1.011192      6.085863
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642138344427
  N      -3.980914     -3.557662      3.044666
  C      -3.728937     -4.453854      1.916020
  C      -3.436552     -5.853904      2.427435
  N      -4.403861     -6.213434      3.489403
  C      -5.754849     -6.502870      2.956943
  C      -6.810422     -6.267028      4.028851
  N      -6.502184     -5.055916      4.791247
  Mo     -4.654589     -4.356069      4.745930
  N      -3.420662     -5.398083      5.914841
  C      -2.873423     -6.642479      5.360892
  C      -3.882579     -7.260440      4.399616
  H      -2.657424     -7.382868      6.149823
  H      -1.913546     -6.466558      4.838932
  H      -4.734770     -7.653036      4.972337
  H      -3.441442     -8.094660      3.824606
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  H      -5.811003     -7.530628      2.557372
  H      -2.859874     -4.121577      1.321855
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  H      -2.437471     -5.868322      2.885123
  H      -3.452572     -6.598050      1.610177
  C      -2.514014     -0.083594      2.168937
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  C      -4.027211     -2.133720      2.688207
  C      -5.160897     -1.879649      1.665677
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  H      -1.463067      0.205982      2.036108
  H      -2.872542      0.393896      3.095585
  H      -3.089357      0.336786      1.338270
  H      -1.918202     -1.995838      2.980632
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  H      -6.140168     -1.498316     -0.839754
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  H      -7.383192      4.359597     -1.369526
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  H      -9.979849     -5.763808      7.821613
  H     -10.145630     -4.256868      6.902754
  H      -8.817967     -4.439857      8.067784
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  H      -7.194038     -2.024493      5.508775
  H      -9.564187     -2.234337      2.659860
  H     -10.107565     -0.277742      1.259791
  H      -9.160946      1.969183      1.749907
  H      -7.676944      3.479290      2.783696
  H      -7.028380      0.280423      5.118326
  H      -0.395212     -5.645331      6.093308
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  H       0.509362     -4.799125      7.357352
  H      -1.545544     -4.037749      8.462791
  H      -1.586490     -3.545032      6.772231
  H      -3.732473     -4.225116      7.567743
  H      -2.521847     -6.971751      8.184776
  H      -3.196082     -5.775382      9.302907
  H      -4.978936     -6.445186      7.133084
  H      -6.666311     -8.090688      7.118880
  H      -7.490658    -10.247275      8.008168
  H      -6.338879    -11.355834      9.918198
  H      -4.658028    -11.661299     11.507057
  H      -3.473454     -8.129462     10.018580
  N      -4.898212     -2.882135      5.728129
  N      -5.172580     -1.923238      6.492097
  H      -4.880943     -1.015252      6.084815
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642383905507
  N      -3.984267     -3.559597      3.051428
  C      -3.732589     -4.457385      1.923295
  C      -3.443173     -5.858004      2.436048
  N      -4.412089     -6.214094      3.498459
  C      -5.764341     -6.498783      2.965281
  C      -6.818749     -6.260360      4.038075
  N      -6.507191     -5.048475      4.799499
  Mo     -4.656369     -4.354652      4.756352
  N      -3.425891     -5.400406      5.924862
  C      -2.883181     -6.647868      5.370858
  C      -3.895074     -7.263233      4.409438
  H      -2.669792     -7.388535      6.159471
  H      -1.923078     -6.475368      4.848986
  H      -4.748866     -7.651982      4.982303
  H      -3.457455     -8.099971      3.835264
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  H      -5.932158     -5.796854      2.137674
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  H      -2.862659     -4.126599      1.329578
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  H      -2.443781     -5.874652      2.893152
  H      -3.461576     -6.602625      1.619110
  C      -2.496812     -0.094378      2.178697
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  C      -4.021144     -2.134901      2.694321
  C      -5.149145     -1.874225      1.666632
  N      -5.506154     -0.479728      1.616765
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  H      -1.441635      0.188860      2.053424
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  H      -7.204978     -3.889499      6.370248
  H      -9.511831     -3.503626      4.949943
  H      -8.392073     -3.865201      3.617107
  H      -7.191747     -2.010002      5.496562
  H      -9.574724     -2.231889      2.659162
  H     -10.141752     -0.279757      1.264711
  H      -9.209951      1.970785      1.753472
  H      -7.732752      3.486407      2.775373
  H      -7.033465      0.293688      5.092588
  H      -0.396094     -5.619742      6.080917
  H      -0.424783     -6.233541      7.747676
  H       0.508204     -4.780325      7.350816
  H      -1.546725     -4.043697      8.472156
  H      -1.601628     -3.536207      6.785883
  H      -3.736746     -4.233658      7.582700
  H      -2.515641     -6.977217      8.180705
  H      -3.184253     -5.788707      9.308440
  H      -4.985356     -6.446017      7.150435
  H      -6.678516     -8.087913      7.142025
  H      -7.484531    -10.254961      8.022596
  H      -6.310592    -11.383363      9.905165
  H      -4.616409    -11.700463     11.471009
  H      -3.438819     -8.159435     10.002585
  N      -4.900146     -2.879685      5.736195
  N      -5.171686     -1.914837      6.493884
  H      -4.868753     -1.012120      6.091075
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642440658162
  N      -3.985189     -3.553842      3.072766
  C      -3.733931     -4.449877      1.942943
  C      -3.451105     -5.852993      2.452868
  N      -4.424261     -6.207433      3.510565
  C      -5.775376     -6.482984      2.971505
  C      -6.830317     -6.243614      4.042253
  N      -6.515700     -5.036147      4.809753
  Mo     -4.662156     -4.349422      4.772901
  N      -3.436776     -5.402549      5.939045
  C      -2.904237     -6.654603      5.385993
  C      -3.916944     -7.261846      4.420831
  H      -2.699662     -7.396906      6.173496
  H      -1.942479     -6.489881      4.868452
  H      -4.774248     -7.645806      4.990234
  H      -3.483506     -8.101022      3.847116
  H      -7.808032     -6.149004      3.535601
  H      -6.912103     -7.127381      4.705233
  H      -5.937618     -5.775333      2.146214
  H      -5.839663     -7.509488      2.564572
  H      -2.861609     -4.120201      1.351915
  H      -4.591065     -4.460381      1.240835
  H      -2.453785     -5.874890      2.912766
  H      -3.470159     -6.595506      1.634184
  C      -2.473967     -0.098684      2.211242
  C      -2.621268     -1.618825      2.290532
  C      -4.013477     -2.128443      2.716520
  C      -5.133517     -1.864798      1.680650
  N      -5.477805     -0.469400      1.620003
  C      -5.923578      0.202868      0.510605
  C      -6.206941     -0.431138     -0.715840
  C      -6.657877      0.324370     -1.799367
  C      -6.849779      1.703022     -1.710669
  C      -6.576688      2.337182     -0.480994
  S      -6.777165      4.085725     -0.240629
  C      -6.106073      1.603188      0.603936
  C      -9.441374     -4.930343      7.315548
  C      -8.545433     -5.522468      6.228673
  C      -7.651077     -4.465970      5.554988
  C      -8.446339     -3.492849      4.661866
  N      -7.867379     -2.170213      4.738435
  C      -8.238869     -1.117674      3.949660
  C      -9.141300     -1.266182      2.871816
  C      -9.468782     -0.162494      2.083046
  C      -8.950987      1.106155      2.337198
  C      -8.065094      1.259725      3.416084
  S      -7.382013      2.836433      3.858071
  C      -7.701758      0.166636      4.202436
  C      -0.434459     -5.302834      7.110835
  C      -1.637247     -4.419305      7.443907
  C      -3.038763     -5.036126      7.308941
  C      -3.271317     -6.191920      8.293834
  N      -4.606567     -6.716183      8.085089
  C      -5.004040     -7.958197      8.527873
  C      -6.158718     -8.565595      7.980881
  C      -6.600203     -9.791366      8.463632
  C      -5.919377    -10.461292      9.485704
  C      -4.757185     -9.879084     10.009115
  S      -3.805038    -10.645515     11.296609
  C      -4.299219     -8.640831      9.538575
  H      -1.415096      0.175083      2.095073
  H      -2.840653      0.380916      3.130194
  H      -3.033867      0.330878      1.369890
  H      -1.902450     -2.018063      3.026926
  H      -2.348440     -2.055652      1.316246
  H      -4.296452     -1.590401      3.634617
  H      -4.795001     -2.183375      0.682130
  H      -6.003082     -2.500449      1.953702
  H      -5.612362      0.001625      2.509470
  H      -6.111888     -1.511101     -0.814421
  H      -6.884192     -0.180948     -2.739474
  H      -7.205167      2.274430     -2.570505
  H      -7.415344      4.330704     -1.408524
  H      -5.883279      2.099091      1.545937
  H     -10.019335     -5.719344      7.816511
  H     -10.157923     -4.200668      6.909495
  H      -8.838223     -4.415717      8.079572
  H      -9.156843     -6.052502      5.479735
  H      -7.877147     -6.272597      6.690770
  H      -7.216152     -3.872655      6.374856
  H      -9.512752     -3.468051      4.956599
  H      -8.409637     -3.867399      3.621801
  H      -7.184104     -1.997596      5.476840
  H      -9.580317     -2.240501      2.653540
  H     -10.156464     -0.297564      1.244596
  H      -9.222720      1.956234      1.714007
  H      -7.745620      3.471455      2.718307
  H      -7.018895      0.302386      5.045020
  H      -0.417746     -5.585331      6.049561
  H      -0.416393     -6.225935      7.708209
  H       0.499860     -4.764514      7.321443
  H      -1.543136     -4.055797      8.483624
  H      -1.624898     -3.522975      6.802408
  H      -3.739287     -4.241995      7.602671
  H      -2.510091     -6.987817      8.168799
  H      -3.152816     -5.802404      9.322677
  H      -4.999247     -6.424021      7.190377
  H      -6.716390     -8.049475      7.190967
  H      -7.501954    -10.237910      8.044436
  H      -6.284289    -11.416709      9.864584
  H      -4.536863    -11.778722     11.374039
  H      -3.400835     -8.198953      9.965745
  N      -4.901251     -2.878617      5.755766
  N      -5.169764     -1.912889      6.511181
  H      -4.857540     -1.009602      6.109799
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642667356483
  N      -3.981736     -3.558401      3.073818
  C      -3.733016     -4.456096      1.944487
  C      -3.453329     -5.859303      2.456081
  N      -4.428264     -6.210736      3.514173
  C      -5.779697     -6.486429      2.975244
  C      -6.835563     -6.244146      4.044824
  N      -6.519808     -5.035488      4.810547
  Mo     -4.664539     -4.351176      4.774492
  N      -3.440209     -5.402621      5.941565
  C      -2.908554     -6.656434      5.391015
  C      -3.922241     -7.263980      4.426730
  H      -2.705451     -7.398347      6.180145
  H      -1.945480     -6.494002      4.873054
  H      -4.780165     -7.646367      4.997189
  H      -3.489397     -8.104289      3.854243
  H      -7.812873     -6.149759      3.537562
  H      -6.918945     -7.126746      4.708928
  H      -5.940599     -5.781569      2.148400
  H      -5.844482     -7.513166      2.571325
  H      -2.860064     -4.129195      1.352819
  H      -4.590558     -4.465502      1.242952
  H      -2.455937     -5.882626      2.916255
  H      -3.473565     -6.602527      1.638160
  C      -2.465423     -0.101870      2.224456
  C      -2.618116     -1.623767      2.290226
  C      -4.008544     -2.132854      2.717541
  C      -5.128547     -1.867838      1.682883
  N      -5.470524     -0.471068      1.619322
  C      -5.916618      0.196175      0.504924
  C      -6.192307     -0.441127     -0.724426
  C      -6.646616      0.312230     -1.807729
  C      -6.848707      1.691064     -1.716413
  C      -6.575344      2.325185     -0.491464
  S      -6.787754      4.073074     -0.249500
  C      -6.102813      1.594079      0.593957
  C      -9.452593     -4.919152      7.308585
  C      -8.554809     -5.514329      6.224796
  C      -7.655561     -4.460715      5.553007
  C      -8.445798     -3.485602      4.657292
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  C      -8.238557     -1.109830      3.947962
  C      -9.150090     -1.254554      2.878236
  C      -9.485590     -0.148761      2.098468
  C      -8.965691      1.118458      2.352808
  C      -8.069644      1.269752      3.423447
  S      -7.381208      2.847961      3.860834
  C      -7.699716      0.173775      4.202367
  C      -0.438725     -5.293174      7.109337
  C      -1.641126     -4.411575      7.443094
  C      -3.042243     -5.032374      7.310642
  C      -3.273689     -6.186679      8.299449
  N      -4.611280     -6.710031      8.099353
  C      -5.001409     -7.957496      8.533552
  C      -6.153454     -8.565571      7.981704
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  C      -5.898611    -10.475303      9.466605
  C      -4.742790     -9.889991      9.996721
  S      -3.788063    -10.661323     11.277584
  C      -4.293455     -8.644382      9.538753
  H      -1.406766      0.171912      2.106382
  H      -2.827316      0.371113      3.150185
  H      -3.026616      0.335359      1.389317
  H      -1.898159     -2.030086      3.019622
  H      -2.351609     -2.054306      1.311801
  H      -4.290206     -1.594575      3.636201
  H      -4.791418     -2.187721      0.685810
  H      -5.998657     -2.502578      1.955740
  H      -5.615343     -0.000755      2.509545
  H      -6.090601     -1.520677     -0.823552
  H      -6.867644     -0.194974     -2.748894
  H      -7.208634      2.261398     -2.573397
  H      -7.421793      4.313177     -1.420111
  H      -5.886751      2.093199      1.539370
  H     -10.037743     -5.705518      7.806490
  H     -10.162950     -4.185892      6.900321
  H      -8.850111     -4.408599      8.075411
  H      -9.165721     -6.043479      5.474340
  H      -7.890561     -6.265574      6.689319
  H      -7.221258     -3.867594      6.373721
  H      -9.512357     -3.453652      4.952233
  H      -8.412813     -3.864334      3.618129
  H      -7.178344     -1.994938      5.468284
  H      -9.589243     -2.227212      2.658734
  H     -10.179872     -0.280759      1.265831
  H      -9.242186      1.970503      1.734944
  H      -7.755780      3.485356      2.727103
  H      -7.006979      0.303699      5.034333
  H      -0.419121     -5.574670      6.046924
  H      -0.422543     -6.218446      7.703417
  H       0.494732     -4.752219      7.322796
  H      -1.546858     -4.045847      8.480916
  H      -1.629204     -3.516578      6.801897
  H      -3.744932     -4.237583      7.602672
  H      -2.515926     -6.984244      8.172959
  H      -3.149401     -5.795228      9.324617
  H      -5.013135     -6.410474      7.210824
  H      -6.710256     -8.046729      7.197123
  H      -7.486376    -10.245622      8.029889
  H      -6.255687    -11.436997      9.835016
  H      -4.517646    -11.797712     11.347467
  H      -3.395284     -8.201184      9.972857
  N      -4.898316     -2.877671      5.757257
  N      -5.161421     -1.910970      6.515466
  H      -4.842405     -1.008500      6.117394
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642817312831
  N      -3.983879     -3.559181      3.083946
  C      -3.740077     -4.458532      1.955240
  C      -3.466129     -5.862530      2.467319
  N      -4.441857     -6.208607      3.526707
  C      -5.794556     -6.483112      2.989996
  C      -6.848558     -6.236797      4.061173
  N      -6.529353     -5.026625      4.822760
  Mo     -4.671182     -4.347474      4.785386
  N      -3.447872     -5.397867      5.951219
  C      -2.920304     -6.654170      5.402326
  C      -3.937767     -7.260836      4.441385
  H      -2.718559     -7.395354      6.192880
  H      -1.956706     -6.495897      4.882461
  H      -4.796187     -7.639195      5.014620
  H      -3.508192     -8.103943      3.870310
  H      -7.827238     -6.142879      3.555925
  H      -6.932057     -7.117796      4.727701
  H      -5.955442     -5.780576      2.161514
  H      -5.861397     -7.510504      2.589299
  H      -2.866615     -4.135253      1.362606
  H      -4.598531     -4.465667      1.254831
  H      -2.468192     -5.890105      2.926104
  H      -3.491160     -6.606340      1.650187
  C      -2.439728     -0.108155      2.259426
  C      -2.605823     -1.629897      2.308869
  C      -4.002026     -2.133879      2.727090
  C      -5.113341     -1.863809      1.684712
  N      -5.441347     -0.463832      1.613347
  C      -5.898159      0.192397      0.494975
  C      -6.173392     -0.452249     -0.730163
  C      -6.635480      0.293101     -1.815911
  C      -6.846091      1.669498     -1.730865
  C      -6.571861      2.309574     -0.512295
  S      -6.807362      4.057755     -0.269659
  C      -6.091291      1.587341      0.575162
  C      -9.465595     -4.898457      7.312894
  C      -8.567476     -5.495765      6.232186
  C      -7.664033     -4.445981      5.561988
  C      -8.448989     -3.472636      4.660352
  N      -7.843840     -2.159075      4.704998
  C      -8.241730     -1.101518      3.932631
  C      -9.170260     -1.247487      2.878138
  C      -9.517701     -0.142634      2.103220
  C      -8.992291      1.124502      2.347610
  C      -8.081550      1.278235      3.405431
  S      -7.376305      2.857857      3.819197
  C      -7.701190      0.183352      4.180129
  C      -0.442200     -5.277904      7.097515
  C      -1.648650     -4.404665      7.448059
  C      -3.048984     -5.029477      7.321038
  C      -3.273988     -6.184766      8.309274
  N      -4.614366     -6.707813      8.120472
  C      -4.993122     -7.964195      8.538060
  C      -6.148171     -8.567501      7.986501
  C      -6.567162     -9.812597      8.435519
  C      -5.863818    -10.507694      9.424853
  C      -4.707941     -9.924227      9.958650
  S      -3.737815    -10.713781     11.215477
  C      -4.271944     -8.665869      9.524155
  H      -1.379178      0.159234      2.145279
  H      -2.799569      0.358428      3.189760
  H      -2.995371      0.340809      1.428411
  H      -1.890952     -2.047702      3.036237
  H      -2.340123     -2.052988      1.326275
  H      -4.287888     -1.595064      3.645180
  H      -4.770164     -2.190799      0.692833
  H      -5.991015     -2.489341      1.952198
  H      -5.597765      0.007669      2.500185
  H      -6.059031     -1.533002     -0.828918
  H      -6.849649     -0.220785     -2.758333
  H      -7.212761      2.233448     -2.588346
  H      -7.443046      4.286361     -1.440047
  H      -5.878052      2.094470      1.521043
  H     -10.065419     -5.681162      7.796812
  H     -10.161422     -4.149754      6.905301
  H      -8.864352     -4.405348      8.090230
  H      -9.177975     -6.021141      5.480517
  H      -7.906535     -6.250948      6.697504
  H      -7.230071     -3.851070      6.381955
  H      -9.514070     -3.422419      4.962139
  H      -8.431232     -3.866564      3.626231
  H      -7.166227     -1.982843      5.448329
  H      -9.610700     -2.219807      2.664788
  H     -10.222861     -0.275150      1.280673
  H      -9.274179      1.976520      1.729214
  H      -7.766984      3.495740      2.690877
  H      -6.986049      0.309037      4.990857
  H      -0.429938     -5.546064      6.033099
  H      -0.416135     -6.210604      7.681711
  H       0.491026     -4.737457      7.308907
  H      -1.548237     -4.046332      8.487225
  H      -1.646371     -3.504133      6.812619
  H      -3.753344     -4.236764      7.616820
  H      -2.520176     -6.983286      8.174924
  H      -3.138386     -5.795722      9.332023
  H      -5.035485     -6.395131      7.243739
  H      -6.711268     -8.037671      7.217835
  H      -7.469216    -10.256448      8.012528
  H      -6.209518    -11.480354      9.773734
  H      -4.464730    -11.852358     11.272196
  H      -3.381827     -8.221642      9.965711
  N      -4.900090     -2.870456      5.766057
  N      -5.158852     -1.903712      6.524845
  H      -4.834618     -1.005189      6.129959
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642830951250
  N      -3.958264     -3.559076      3.082223
  C      -3.706532     -4.462428      1.958622
  C      -3.442509     -5.866345      2.476645
  N      -4.429805     -6.206143      3.526671
  C      -5.777674     -6.479476      2.977881
  C      -6.841029     -6.228753      4.038824
  N      -6.524766     -5.021040      4.804404
  Mo     -4.666252     -4.341736      4.775202
  N      -3.449647     -5.383698      5.952927
  C      -2.926608     -6.647328      5.418415
  C      -3.938125     -7.254255      4.452592
  H      -2.737810     -7.384552      6.215884
  H      -1.956949     -6.500172      4.906992
  H      -4.802704     -7.625152      5.020978
  H      -3.506960     -8.102812      3.890937
  H      -7.815301     -6.132957      3.526009
  H      -6.931355     -7.109956      4.703989
  H      -5.929224     -5.780083      2.145084
  H      -5.842112     -7.508360      2.580785
  H      -2.827114     -4.142772      1.372725
  H      -4.558432     -4.470022      1.250350
  H      -2.449822     -5.896505      2.945595
  H      -3.462141     -6.612263      1.661723
  C      -2.393636     -0.109279      2.306192
  C      -2.569265     -1.629894      2.327007
  C      -3.974192     -2.135266      2.719026
  C      -5.061083     -1.881325      1.648842
  N      -5.408110     -0.488631      1.555233
  C      -5.892493      0.128542      0.425594
  C      -6.116871     -0.545499     -0.792319
  C      -6.612588      0.157249     -1.891302
  C      -6.911655      1.516914     -1.824811
  C      -6.691917      2.186112     -0.611246
  S      -7.051213      3.913709     -0.391091
  C      -6.175671      1.509077      0.489099
  C      -9.463577     -4.898221      7.294237
  C      -8.575104     -5.488657      6.199341
  C      -7.655974     -4.441308      5.548297
  C      -8.427665     -3.443327      4.664861
  N      -7.788098     -2.147738      4.716853
  C      -8.198233     -1.058879      3.995085
  C      -9.144492     -1.158723      2.951469
  C      -9.505266     -0.019542      2.231159
  C      -8.976088      1.237271      2.522492
  C      -8.046091      1.345173      3.568404
  S      -7.351491      2.908128      4.050092
  C      -7.652571      0.215574      4.289329
  C      -0.463725     -5.282860      7.123474
  C      -1.660021     -4.393625      7.462367
  C      -3.063563     -5.007325      7.324517
  C      -3.308136     -6.152215      8.320896
  N      -4.650351     -6.667785      8.125545
  C      -5.026221     -7.932077      8.522168
  C      -6.164492     -8.539847      7.944600
  C      -6.566910     -9.804454      8.353364
  C      -5.861892    -10.513435      9.330550
  C      -4.728374     -9.918632      9.903097
  S      -3.758503    -10.723368     11.152972
  C      -4.311696     -8.641241      9.505785
  H      -1.331582      0.152999      2.202569
  H      -2.756928      0.344064      3.242590
  H      -2.940805      0.356360      1.480408
  H      -1.867243     -2.061269      3.059045
  H      -2.289910     -2.041052      1.340591
  H      -4.281425     -1.592818      3.629979
  H      -4.688958     -2.214541      0.668553
  H      -5.937545     -2.512931      1.898238
  H      -5.616835     -0.019146      2.431017
  H      -5.934219     -1.616903     -0.877790
  H      -6.782447     -0.379453     -2.829501
  H      -7.306817      2.045702     -2.691965
  H      -7.685913      4.087411     -1.571923
  H      -6.014550      2.037957      1.435026
  H     -10.087560     -5.676429      7.756112
  H     -10.137285     -4.122025      6.903255
  H      -8.852588     -4.442031      8.088402
  H      -9.197033     -5.985782      5.435867
  H      -7.933118     -6.265015      6.644739
  H      -7.216713     -3.865106      6.378770
  H      -9.487307     -3.367960      4.981471
  H      -8.434584     -3.829282      3.627668
  H      -7.124402     -1.990965      5.475912
  H      -9.588230     -2.120693      2.703145
  H     -10.225241     -0.114920      1.416153
  H      -9.271199      2.117571      1.949045
  H      -7.796591      3.613237      2.982340
  H      -6.921713      0.304223      5.096699
  H      -0.446418     -5.549071      6.058563
  H      -0.456345     -6.215802      7.706707
  H       0.475282     -4.757729      7.343707
  H      -1.564756     -4.033685      8.501885
  H      -1.641436     -3.495651      6.824531
  H      -3.765502     -4.206583      7.605366
  H      -2.561788     -6.960840      8.198651
  H      -3.174602     -5.756473      9.343105
  H      -5.072976     -6.343352      7.254694
  H      -6.722702     -8.002330      7.176809
  H      -7.454340    -10.257197      7.900271
  H      -6.190847    -11.505049      9.642306
  H      -4.483394    -11.864437     11.193071
  H      -3.443405     -8.187733      9.975276
  N      -4.896134     -2.863517      5.753828
  N      -5.158998     -1.899617      6.513913
  H      -4.821174     -0.999828      6.124305
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7178.891371241101
  N      -3.971584     -3.558422      3.082632
  C      -3.730715     -4.462096      1.955520
  C      -3.464115     -5.868397      2.471067
  N      -4.440742     -6.209812      3.532131
  C      -5.793487     -6.490312      2.996621
  C      -6.848315     -6.240831      4.067518
  N      -6.529022     -5.027971      4.824170
  Mo     -4.671358     -4.342736      4.778974
  N      -3.444104     -5.377048      5.952506
  C      -2.923403     -6.643048      5.418627
  C      -3.939397     -7.254134      4.458998
  H      -2.730181     -7.377972      6.216831
  H      -1.956757     -6.497015      4.902237
  H      -4.799298     -7.624418      5.034156
  H      -3.510289     -8.104270      3.898083
  H      -7.827978     -6.152045      3.563198
  H      -6.927921     -7.119888      4.736680
  H      -5.956164     -5.793638      2.162892
  H      -5.857046     -7.521187      2.602596
  H      -2.854814     -4.143362      1.363604
  H      -4.587811     -4.467303      1.253428
  H      -2.466522     -5.899577      2.929742
  H      -3.492190     -6.613985      1.656023
  C      -2.303248     -0.153320      2.358954
  C      -2.532285     -1.665546      2.343662
  C      -3.949376     -2.129106      2.732358
  C      -5.024447     -1.829763      1.663442
  N      -5.335928     -0.425360      1.575103
  C      -5.846584      0.188624      0.453272
  C      -6.077379     -0.486857     -0.764766
  C      -6.613723      0.205958     -1.850695
  C      -6.953233      1.556211     -1.769528
  C      -6.724962      2.227378     -0.557584
  S      -7.133855      3.940270     -0.323646
  C      -6.162033      1.561978      0.527090
  C      -9.433702     -4.844251      7.349158
  C      -8.567766     -5.462443      6.252450
  C      -7.653553     -4.434919      5.568563
  C      -8.440315     -3.458956      4.674063
  N      -7.774275     -2.176912      4.641546
  C      -8.204996     -1.101264      3.912110
  C      -9.209277     -1.210949      2.924585
  C      -9.597172     -0.083464      2.201501
  C      -9.038343      1.170117      2.437173
  C      -8.048168      1.287464      3.426835
  S      -7.310124      2.850716      3.833563
  C      -7.625681      0.169112      4.146102
  C      -0.465613     -5.313867      7.144136
  C      -1.648511     -4.402451      7.469880
  C      -3.060021     -4.998523      7.323192
  C      -3.325096     -6.136660      8.321855
  N      -4.668465     -6.646685      8.119018
  C      -5.041707     -7.914762      8.508864
  C      -6.167895     -8.531506      7.916030
  C      -6.548267     -9.811139      8.301318
  C      -5.840479    -10.520351      9.277017
  C      -4.733148     -9.908066      9.878276
  S      -3.767265    -10.710967     11.130207
  C      -4.328903     -8.621513      9.497864
  H      -1.231307      0.072016      2.247137
  H      -2.637831      0.287005      3.312313
  H      -2.845621      0.355308      1.551695
  H      -1.844113     -2.140176      3.060057
  H      -2.273590     -2.063798      1.349401
  H      -4.238148     -1.586486      3.646857
  H      -4.658481     -2.161532      0.680942
  H      -5.920637     -2.438321      1.901680
  H      -5.552503      0.035762      2.456142
  H      -5.871712     -1.551278     -0.856492
  H      -6.791993     -0.330676     -2.782620
  H      -7.385959      2.076037     -2.624078
  H      -7.790634      4.101641     -1.495787
  H      -5.990190      2.091318      1.465750
  H     -10.065229     -5.606329      7.828599
  H     -10.098705     -4.062679      6.954912
  H      -8.807674     -4.387376      8.129737
  H      -9.206546     -5.964658      5.508086
  H      -7.935265     -6.237689      6.696339
  H      -7.204350     -3.839933      6.379743
  H      -9.480781     -3.348162      5.033011
  H      -8.501025     -3.888396      3.658359
  H      -7.094215     -1.998984      5.379028
  H      -9.681612     -2.172359      2.726042
  H     -10.365682     -0.185846      1.431963
  H      -9.357389      2.040009      1.865031
  H      -7.838322      3.542259      2.794325
  H      -6.851624      0.261218      4.914287
  H      -0.439890     -5.581533      6.078874
  H      -0.486524     -6.247166      7.725311
  H       0.482512     -4.804262      7.376038
  H      -1.556584     -4.040485      8.507803
  H      -1.608409     -3.507755      6.829342
  H      -3.755201     -4.188665      7.596026
  H      -2.583779     -6.950522      8.210678
  H      -3.198395     -5.738643      9.342017
  H      -5.088606     -6.319265      7.248778
  H      -6.722092     -7.997357      7.140657
  H      -7.410955    -10.280751      7.822362
  H      -6.148179    -11.525998      9.565593
  H      -4.490425    -11.853828     11.168813
  H      -3.462691     -8.159569      9.983790
  N      -4.902545     -2.867137      5.761006
  N      -5.166493     -1.901658      6.520318
  H      -4.838241     -1.001048      6.128975
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.641487567923
  N      -3.997213     -3.558592      3.081863
  C      -3.764131     -4.463254      1.952052
  C      -3.490820     -5.870622      2.466718
  N      -4.456781     -6.217284      3.537170
  C      -5.813166     -6.508098      3.015183
  C      -6.859159     -6.263839      4.096924
  N      -6.539313     -5.045658      4.844820
  Mo     -4.685328     -4.347769      4.781632
  N      -3.445837     -5.375872      5.950679
  C      -2.923544     -6.641502      5.414965
  C      -3.943330     -7.258348      4.462357
  H      -2.722261     -7.374240      6.212894
  H      -1.961385     -6.492366      4.892487
  H      -4.797245     -7.630808      5.044223
  H      -3.514792     -8.107937      3.900129
  H      -7.844105     -6.182908      3.600824
  H      -6.927182     -7.141276      4.769454
  H      -5.989202     -5.813879      2.181181
  H      -5.873325     -7.540952      2.623495
  H      -2.891687     -4.144381      1.354753
  H      -4.625536     -4.468053      1.255138
  H      -2.489228     -5.897708      2.917632
  H      -3.522221     -6.616807      1.652014
  C      -2.296599     -0.176211      2.369309
  C      -2.546900     -1.683425      2.341507
  C      -3.965161     -2.124440      2.738717
  C      -5.038795     -1.787187      1.681288
  N      -5.313108     -0.369609      1.608752
  C      -5.820596      0.268490      0.496703
  C      -6.083656     -0.393729     -0.724904
  C      -6.615789      0.318370     -1.800282
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  C      -6.658681      2.337017     -0.492137
  S      -7.017555      4.057756     -0.249092
  C      -6.098422      1.651046      0.581711
  C      -9.408867     -4.813092      7.407709
  C      -8.559585     -5.458584      6.315104
  C      -7.656159     -4.447398      5.596438
  C      -8.462505     -3.498258      4.690599
  N      -7.797571     -2.220435      4.599854
  C      -8.233608     -1.167621      3.844178
  C      -9.266816     -1.296216      2.888209
  C      -9.656490     -0.190513      2.135037
  C      -9.068527      1.057864      2.308383
  C      -8.047423      1.191182      3.265869
  S      -7.257081      2.747331      3.584573
  C      -7.625606      0.095767      4.014543
  C      -0.464405     -5.315622      7.142299
  C      -1.644134     -4.399781      7.467160
  C      -3.057607     -4.994612      7.318034
  C      -3.323178     -6.133639      8.315538
  N      -4.666654     -6.643790      8.114159
  C      -5.036220     -7.913335      8.505990
  C      -6.161550     -8.535820      7.916171
  C      -6.533166     -9.817983      8.304666
  C      -5.819503    -10.521242      9.281902
  C      -4.717396     -9.902059      9.880063
  S      -3.748214    -10.698432     11.131378
  C      -4.317701     -8.615034      9.496708
  H      -1.220118      0.033079      2.248773
  H      -2.615008      0.257630      3.330699
  H      -2.841586      0.351825      1.571198
  H      -1.861747     -2.177541      3.046302
  H      -2.304580     -2.076320      1.344679
  H      -4.235618     -1.584906      3.657344
  H      -4.687952     -2.112948      0.691749
  H      -5.949940     -2.376292      1.917992
  H      -5.509625      0.088379      2.499588
  H      -5.907608     -1.460451     -0.823563
  H      -6.820566     -0.206049     -2.728738
  H      -7.350943      2.213328     -2.552214
  H      -7.683369      4.243090     -1.414364
  H      -5.895058      2.170510      1.512627
  H     -10.035930     -5.562455      7.912928
  H     -10.076873     -4.039333      7.003890
  H      -8.772424     -4.339640      8.168286
  H      -9.208645     -5.976054      5.592005
  H      -7.927698     -6.224343      6.765945
  H      -7.195709     -3.834820      6.387356
  H      -9.492687     -3.380208      5.068694
  H      -8.543159     -3.957250      3.691580
  H      -7.100176     -2.018941      5.313552
  H      -9.761265     -2.257583      2.739078
  H     -10.448445     -0.307114      1.390652
  H      -9.386599      1.908505      1.712311
  H      -7.804295      3.402610      2.532039
  H      -6.827757      0.199719      4.759461
  H      -0.435299     -5.584409      6.076394
  H      -0.493818     -6.249134      7.721635
  H       0.486898     -4.807041      7.377965
  H      -1.552993     -4.040430      8.506474
  H      -1.598659     -3.504556      6.828530
  H      -3.752826     -4.185212      7.591240
  H      -2.581260     -6.946034      8.203848
  H      -3.198110     -5.737349      9.334740
  H      -5.086733     -6.316724      7.244346
  H      -6.720879     -8.005876      7.138289
  H      -7.389300    -10.294400      7.827718
  H      -6.119552    -11.528649      9.572833
  H      -4.466382    -11.844659     11.174864
  H      -3.443138     -8.147052      9.983786
  N      -4.919375     -2.874550      5.765864
  N      -5.187274     -1.906640      6.523408
  H      -4.870094     -1.004815      6.129548
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.640722462522
  N      -3.908034     -3.535970      3.100062
  C      -3.655453     -4.434456      1.974740
  C      -3.401446     -5.841429      2.484849
  N      -4.397871     -6.175168      3.527325
  C      -5.743276     -6.429106      2.963234
  C      -6.816449     -6.170466      4.011366
  N      -6.495202     -4.973174      4.789778
  Mo     -4.627795     -4.317208      4.785999
  N      -3.426649     -5.372943      5.965100
  C      -2.913482     -6.638898      5.429189
  C      -3.923226     -7.231138      4.452769
  H      -2.738693     -7.381362      6.225122
  H      -1.938123     -6.499588      4.925798
  H      -4.795922     -7.596547      5.012762
  H      -3.495610     -8.081373      3.890998
  H      -7.783327     -6.060219      3.487804
  H      -6.925099     -7.055260      4.669554
  H      -5.876036     -5.722415      2.133731
  H      -5.815857     -7.454046      2.558584
  H      -2.774368     -4.113698      1.392317
  H      -4.506016     -4.437673      1.264844
  H      -2.410561     -5.885169      2.956534
  H      -3.426111     -6.581533      1.664914
  C      -2.328174     -0.075913      2.361981
  C      -2.495017     -1.597975      2.364662
  C      -3.902710     -2.115502      2.741821
  C      -4.984461     -1.905067      1.657458
  N      -5.391066     -0.534560      1.522290
  C      -5.948858     -0.008357      0.379111
  C      -6.110736     -0.736381     -0.815758
  C      -6.696933     -0.124892     -1.925117
  C      -7.151906      1.190595     -1.887954
  C      -6.995899      1.911983     -0.695281
  S      -7.556954      3.590507     -0.508610
  C      -6.386934      1.329201      0.411772
  C      -9.484484     -4.873121      7.211090
  C      -8.578416     -5.440316      6.117752
  C      -7.636576     -4.384519      5.512092
  C      -8.374071     -3.357009      4.628308
  N      -7.701111     -2.074307      4.711638
  C      -8.095336     -0.947864      4.032862
  C      -9.016188     -0.993805      2.964262
  C      -9.369151      0.183803      2.301998
  C      -8.863068      1.429027      2.681077
  C      -7.962006      1.486816      3.755376
  S      -7.324476      3.031522      4.362570
  C      -7.567084      0.316042      4.411398
  C      -0.454549     -5.339174      7.182509
  C      -1.639950     -4.427084      7.504331
  C      -3.053186     -5.010631      7.343981
  C      -3.332864     -6.153591      8.333152
  N      -4.677271     -6.653198      8.111032
  C      -5.067290     -7.921127      8.481005
  C      -6.191601     -8.517362      7.866179
  C      -6.598573     -9.792470      8.233926
  C      -5.916920    -10.520638      9.212388
  C      -4.804413     -9.931689      9.833458
  S      -3.865538    -10.758790     11.093108
  C      -4.379651     -8.647031      9.470547
  H      -1.269619      0.194583      2.260125
  H      -2.692711      0.362882      3.304115
  H      -2.879126      0.395401      1.544589
  H      -1.794931     -2.032960      3.098491
  H      -2.205256     -1.998570      1.374770
  H      -4.224382     -1.569823      3.647148
  H      -4.589720     -2.248968      0.689606
  H      -5.843974     -2.558544      1.909900
  H      -5.651723     -0.064853      2.381515
  H      -5.809000     -1.784512     -0.877679
  H      -6.818818     -0.706012     -2.848843
  H      -7.619975      1.645757     -2.760909
  H      -8.212537      3.661523     -1.687529
  H      -6.277832      1.896078      1.346518
  H     -10.130389     -5.656111      7.630892
  H     -10.137313     -4.073207      6.830980
  H      -8.886491     -4.453353      8.035193
  H      -9.190780     -5.908686      5.327120
  H      -7.951710     -6.243289      6.554838
  H      -7.218322     -3.823511      6.363917
  H      -9.434007     -3.252365      4.942085
  H      -8.388789     -3.734496      3.586246
  H      -7.074222     -1.943774      5.509335
  H      -9.447980     -1.942118      2.653274
  H     -10.070352      0.130680      1.467857
  H      -9.161199      2.341046      2.156981
  H      -7.782158      3.803986      3.348505
  H      -6.866018      0.363175      5.244273
  H      -0.423419     -5.596940      6.117037
  H      -0.477246     -6.277443      7.758155
  H       0.489703     -4.838283      7.422941
  H      -1.554186     -4.070957      8.544172
  H      -1.594028     -3.527990      6.868217
  H      -3.742503     -4.197262      7.616810
  H      -2.596506     -6.973096      8.222739
  H      -3.211014     -5.761455      9.359805
  H      -5.085113     -6.314600      7.237835
  H      -6.726524     -7.967585      7.092791
  H      -7.466453    -10.241668      7.740321
  H      -6.246637    -11.522258      9.488241
  H      -4.606914    -11.889079     11.113249
  H      -3.530182     -8.205178      9.965697
  N      -4.841620     -2.847707      5.780790
  N      -5.094135     -1.892092      6.552281
  H      -4.742504     -0.993627      6.175860
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642834156468
  N      -3.945204     -3.548717      3.100729
  C      -3.686717     -4.454932      1.979514
  C      -3.429115     -5.860289      2.498611
  N      -4.423069     -6.196840      3.543893
  C      -5.770916     -6.463454      2.991173
  C      -6.836380     -6.210274      4.050304
  N      -6.515614     -5.006753      4.821022
  Mo     -4.653057     -4.332455      4.792648
  N      -3.435629     -5.376684      5.967160
  C      -2.923845     -6.646428      5.435901
  C      -3.940169     -7.247391      4.471719
  H      -2.741561     -7.383230      6.235250
  H      -1.953150     -6.508664      4.924274
  H      -4.807461     -7.610697      5.040848
  H      -3.515038     -8.100277      3.911941
  H      -7.808296     -6.108168      3.534258
  H      -6.933472     -7.093888      4.711390
  H      -5.917364     -5.761723      2.158993
  H      -5.838649     -7.491602      2.591853
  H      -2.804574     -4.135511      1.397394
  H      -4.534977     -4.463994      1.267171
  H      -2.438534     -5.894821      2.972091
  H      -3.448477     -6.605652      1.682968
  C      -2.395566     -0.090634      2.374267
  C      -2.556500     -1.611694      2.366036
  C      -3.962914     -2.123283      2.733261
  C      -5.023458     -1.875524      1.637217
  N      -5.367613     -0.480495      1.512464
  C      -5.910141      0.079782      0.374395
  C      -6.102055     -0.632780     -0.828338
  C      -6.641488      0.015871     -1.940339
  C      -7.014152      1.358556     -1.902763
  C      -6.830157      2.066176     -0.703951
  S      -7.280416      3.775874     -0.525520
  C      -6.275992      1.442159      0.409684
  C      -9.473249     -4.842002      7.285210
  C      -8.593546     -5.442920      6.189575
  C      -7.646561     -4.411792      5.553592
  C      -8.393914     -3.401874      4.663054
  N      -7.711128     -2.127386      4.686594
  C      -8.136593     -1.020141      4.002959
  C      -9.095964     -1.093147      2.969294
  C      -9.473795      0.065572      2.291666
  C      -8.948958      1.314541      2.618132
  C      -8.003619      1.394655      3.654072
  S      -7.319364      2.944902      4.182919
  C      -7.590686      0.245151      4.328443
  C      -0.455039     -5.316282      7.161006
  C      -1.641497     -4.409827      7.490164
  C      -3.052480     -5.005088      7.340162
  C      -3.317306     -6.148904      8.332334
  N      -4.661922     -6.653661      8.124848
  C      -5.037114     -7.929614      8.484971
  C      -6.168496     -8.526976      7.883257
  C      -6.568010     -9.803764      8.257013
  C      -5.866963    -10.534245      9.221630
  C      -4.742016     -9.949043      9.818282
  S      -3.782441    -10.779839     11.057910
  C      -4.328764     -8.659486      9.459257
  H      -1.335616      0.183778      2.272470
  H      -2.760782      0.339183      3.320654
  H      -2.952177      0.386443      1.558665
  H      -1.861034     -2.052702      3.098428
  H      -2.265015     -2.004586      1.377163
  H      -4.289010     -1.579041      3.634873
  H      -4.626091     -2.219474      0.671394
  H      -5.907929     -2.504082      1.870113
  H      -5.617689     -0.010337      2.379901
  H      -5.853717     -1.691223     -0.894405
  H      -6.781772     -0.549049     -2.865095
  H      -7.438730      1.845684     -2.780550
  H      -7.887008      3.899403     -1.727878
  H      -6.145250      1.997389      1.341233
  H     -10.128310     -5.606182      7.726930
  H     -10.115821     -4.036759      6.900630
  H      -8.856579     -4.420393      8.093245
  H      -9.223398     -5.915855      5.417799
  H      -7.977591     -6.242173      6.629221
  H      -7.208873     -3.843015      6.390114
  H      -9.444673     -3.287514      4.994941
  H      -8.429494     -3.802638      3.633374
  H      -7.075140     -1.970989      5.469510
  H      -9.535791     -2.051012      2.695294
  H     -10.202517     -0.007995      1.481933
  H      -9.258698      2.209694      2.078110
  H      -7.792863      3.679448      3.148757
  H      -6.850629      0.308162      5.130139
  H      -0.427245     -5.576083      6.094371
  H      -0.472176     -6.253447      7.737035
  H       0.490322     -4.807238      7.397250
  H      -1.550687     -4.050771      8.529996
  H      -1.603807     -3.512402      6.852724
  H      -3.746230     -4.196166      7.616644
  H      -2.578869     -6.964659      8.213919
  H      -3.187591     -5.757156      9.355859
  H      -5.085147     -6.306840      7.263199
  H      -6.724449     -7.971040      7.125653
  H      -7.448312    -10.248724      7.786753
  H      -6.192224    -11.535648      9.504417
  H      -4.523785    -11.910643     11.088835
  H      -3.467190     -8.211100      9.954850
  N      -4.869984     -2.860847      5.783308
  N      -5.124651     -1.899455      6.550456
  H      -4.771278     -1.001319      6.173952
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.643791224386
  N      -3.960475     -3.535358      3.101762
  C      -3.716219     -4.437322      1.972998
  C      -3.454164     -5.846558      2.483578
  N      -4.432971     -6.191509      3.541609
  C      -5.786193     -6.467126      3.004736
  C      -6.840911     -6.221146      4.077110
  N      -6.518243     -5.014253      4.840935
  Mo     -4.658015     -4.328371      4.794640
  N      -3.426927     -5.369157      5.961301
  C      -2.914042     -6.636964      5.423711
  C      -3.934619     -7.241087      4.464519
  H      -2.722595     -7.373826      6.220296
  H      -1.948167     -6.493919      4.905933
  H      -4.794849     -7.609013      5.040350
  H      -3.510350     -8.091815      3.900672
  H      -7.819181     -6.125752      3.570906
  H      -6.925365     -7.104844      4.739813
  H      -5.947782     -5.765382      2.174366
  H      -5.851463     -7.496254      2.604908
  H      -2.837623     -4.117314      1.385336
  H      -4.570617     -4.439446      1.267625
  H      -2.457502     -5.882563      2.944336
  H      -3.482458     -6.588055      1.664554
  C      -2.271813     -0.139707      2.431734
  C      -2.504573     -1.649583      2.385738
  C      -3.929707     -2.104836      2.751369
  C      -4.981073     -1.804408      1.661439
  N      -5.273680     -0.393860      1.539908
  C      -5.858502      0.164061      0.419422
  C      -6.098380     -0.556315     -0.771769
  C      -6.689828      0.082106     -1.862936
  C      -7.072967      1.422300     -1.813696
  C      -6.838581      2.139379     -0.627147
  S      -7.291285      3.845524     -0.441853
  C      -6.227138      1.525897      0.462585
  C      -9.436051     -4.802199      7.344721
  C      -8.574291     -5.428254      6.250152
  C      -7.644710     -4.410257      5.573328
  C      -8.423605     -3.436920      4.668389
  N      -7.730177     -2.170030      4.598915
  C      -8.175967     -1.081842      3.896695
  C      -9.194729     -1.171213      2.921992
  C      -9.595321     -0.028398      2.231384
  C      -9.033188      1.219277      2.487601
  C      -8.024653      1.313382      3.462508
  S      -7.270219      2.861299      3.889200
  C      -7.588724      0.179772      4.144862
  C      -0.452751     -5.370329      7.182093
  C      -1.620577     -4.433826      7.494994
  C      -3.043394     -5.001245      7.333901
  C      -3.331858     -6.139880      8.326612
  N      -4.677679     -6.638833      8.111587
  C      -5.051613     -7.915883      8.473588
  C      -6.171841     -8.525561      7.862134
  C      -6.556155     -9.809731      8.229979
  C      -5.858226    -10.529135      9.206117
  C      -4.755345     -9.925960      9.821200
  S      -3.801502    -10.745168     11.070728
  C      -4.347137     -8.635224      9.460759
  H      -1.199087      0.085593      2.317976
  H      -2.599497      0.278121      3.396745
  H      -2.821264      0.388919      1.639626
  H      -1.828330     -2.142405      3.101573
  H      -2.237344     -2.032289      1.389416
  H      -4.228930     -1.559712      3.658664
  H      -4.598840     -2.152973      0.691159
  H      -5.891381     -2.398392      1.889679
  H      -5.502658      0.077734      2.414911
  H      -5.852578     -1.612981     -0.839800
  H      -6.874964     -0.488758     -2.771071
  H      -7.543882      1.900593     -2.673037
  H      -7.950374      3.959118     -1.619016
  H      -6.044996      2.088564      1.374525
  H     -10.084153     -5.556120      7.814183
  H     -10.084284     -4.006067      6.951081
  H      -8.808203     -4.361183      8.132175
  H      -9.216569     -5.918704      5.501291
  H      -7.958033     -6.217818      6.693231
  H      -7.198676     -3.813597      6.384903
  H      -9.453106     -3.299719      5.046547
  H      -8.511061     -3.884616      3.663872
  H      -7.074137     -1.979066      5.356006
  H      -9.668058     -2.130584      2.708969
  H     -10.374601     -0.113517      1.470236
  H      -9.361914      2.099476      1.939333
  H      -7.823596      3.574321      2.879450
  H      -6.807960      0.253556      4.908993
  H      -0.416200     -5.635383      6.116211
  H      -0.505020     -6.305512      7.758017
  H       0.503824     -4.882361      7.430122
  H      -1.532682     -4.075097      8.534596
  H      -1.554057     -3.539764      6.855702
  H      -3.724628     -4.180447      7.605381
  H      -2.597748     -6.960111      8.219974
  H      -3.211784     -5.745942      9.348835
  H      -5.091462     -6.295935      7.244336
  H      -6.722041     -7.980352      7.089729
  H      -7.412567    -10.273216      7.739709
  H      -6.168107    -11.537963      9.480822
  H      -4.535348    -11.881151     11.102867
  H      -3.482795     -8.178760      9.962322
  N      -4.878199     -2.864313      5.794894
  N      -5.137657     -1.905005      6.564704
  H      -4.803720     -1.002534      6.185973
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.642614693416
  N      -3.995983     -3.547384      3.094544
  C      -3.761017     -4.452061      1.966922
  C      -3.492105     -5.857565      2.483059
  N      -4.463576     -6.203716      3.546791
  C      -5.816263     -6.491962      3.017892
  C      -6.865927     -6.248253      4.095089
  N      -6.545899     -5.035801      4.849104
  Mo     -4.691575     -4.335039      4.790440
  N      -3.453989     -5.368301      5.959866
  C      -2.932044     -6.632032      5.421416
  C      -3.953127     -7.247210      4.469290
  H      -2.728965     -7.364779      6.219148
  H      -1.970189     -6.480485      4.897641
  H      -4.808041     -7.620256      5.050229
  H      -3.525770     -8.095747      3.904411
  H      -7.847010     -6.159694      3.592850
  H      -6.944428     -7.128563      4.763438
  H      -5.987242     -5.795817      2.185198
  H      -5.876170     -7.523301      2.624107
  H      -2.884279     -4.136301      1.374424
  H      -4.619061     -4.454015      1.265670
  H      -2.493672     -5.885236      2.940746
  H      -3.518932     -6.603122      1.667583
  C      -2.301054     -0.158330      2.403228
  C      -2.546136     -1.667936      2.360950
  C      -3.972366     -2.118515      2.744595
  C      -5.044539     -1.796747      1.682112
  N      -5.283679     -0.373326      1.592834
  C      -5.866901      0.249626      0.507151
  C      -6.244383     -0.431313     -0.669996
  C      -6.809740      0.277887     -1.731216
  C      -7.024559      1.654197     -1.666602
  C      -6.649687      2.332824     -0.493959
  S      -6.881329      4.082464     -0.286017
  C      -6.071420      1.644923      0.568634
  C      -9.456141     -4.843958      7.364218
  C      -8.583937     -5.466786      6.276496
  C      -7.671406     -4.440408      5.585379
  C      -8.460457     -3.492662      4.664298
  N      -7.787667     -2.215498      4.585862
  C      -8.217563     -1.159158      3.826666
  C      -9.204823     -1.294196      2.825695
  C      -9.565814     -0.189723      2.055417
  C      -8.987971      1.062929      2.250076
  C      -8.011351      1.199725      3.250841
  S      -7.202553      2.745406      3.580878
  C      -7.626027      0.107800      4.022726
  C      -0.455604     -5.303288      7.139986
  C      -1.645135     -4.397145      7.466569
  C      -3.058209     -4.994711      7.327435
  C      -3.304831     -6.141149      8.323095
  N      -4.647311     -6.659901      8.132870
  C      -5.004430     -7.937831      8.507475
  C      -6.140946     -8.550685      7.930084
  C      -6.535069     -9.818406      8.340061
  C      -5.820579    -10.525733      9.312987
  C      -4.683010     -9.932390      9.871633
  S      -3.700784    -10.740658     11.106715
  C      -4.275380     -8.650680      9.480768
  H      -1.229210      0.060961      2.280215
  H      -2.617183      0.262848      3.370260
  H      -2.853051      0.371873      1.616772
  H      -1.863246     -2.163703      3.069435
  H      -2.292552     -2.050921      1.360296
  H      -4.254089     -1.579446      3.661896
  H      -4.697990     -2.148025      0.698937
  H      -5.965511     -2.364586      1.933931
  H      -5.420543      0.105536      2.481911
  H      -6.123846     -1.510698     -0.751596
  H      -7.101099     -0.263143     -2.633460
  H      -7.471512      2.189930     -2.504610
  H      -7.607174      4.275352     -1.410885
  H      -5.774445      2.181983      1.470832
  H     -10.081043     -5.607146      7.848318
  H     -10.127265     -4.070887      6.961577
  H      -8.836323     -4.373884      8.141188
  H      -9.215217     -5.983196      5.535055
  H      -7.942541     -6.237376      6.734590
  H      -7.224893     -3.831337      6.387506
  H      -9.501888     -3.378948      5.020472
  H      -8.515533     -3.949528      3.659858
  H      -7.136619     -1.996622      5.341361
  H      -9.679043     -2.259817      2.649846
  H     -10.318531     -0.310415      1.273514
  H      -9.275086      1.910970      1.630711
  H      -7.682570      3.397190      2.496053
  H      -6.863343      0.219296      4.796100
  H      -0.430288     -5.576336      6.076592
  H      -0.467499     -6.233606      7.727069
  H       0.489679     -4.787632      7.366356
  H      -1.550347     -4.035009      8.506231
  H      -1.611452     -3.502587      6.824384
  H      -3.749986     -4.188140      7.612431
  H      -2.557967     -6.947123      8.199366
  H      -3.172904     -5.745764      9.343893
  H      -5.075225     -6.326232      7.267853
  H      -6.712284     -8.009853      7.172197
  H      -7.423088    -10.270691      7.899041
  H      -6.143418    -11.518339      9.627250
  H      -4.423704    -11.882393     11.152941
  H      -3.402285     -8.192794      9.951671
  N      -4.922585     -2.859138      5.771300
  N      -5.192459     -1.893426      6.529288
  H      -4.841426     -0.996188      6.152296
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.644273193057
  N      -3.966141     -3.546792      3.101098
  C      -3.729715     -4.455451      1.977837
  C      -3.469345     -5.860017      2.496939
  N      -4.448611     -6.193611      3.556572
  C      -5.800063     -6.471335      3.018847
  C      -6.855938     -6.216144      4.086643
  N      -6.532309     -5.007016      4.844988
  Mo     -4.671616     -4.322461      4.797063
  N      -3.442397     -5.355398      5.970421
  C      -2.929079     -6.624814      5.439448
  C      -3.950614     -7.236024      4.485973
  H      -2.735896     -7.356637      6.240955
  H      -1.963206     -6.483565      4.918969
  H      -4.811118     -7.600937      5.064648
  H      -3.526310     -8.089768      3.926851
  H      -7.833067     -6.121290      3.578840
  H      -6.944312     -7.096017      4.754329
  H      -5.958278     -5.775724      2.183936
  H      -5.865826     -7.502210      2.626824
  H      -2.852054     -4.142868      1.385656
  H      -4.586641     -4.459475      1.275657
  H      -2.472329     -5.895251      2.956837
  H      -3.500816     -6.606971      1.683161
  C      -2.238214     -0.163162      2.441948
  C      -2.486673     -1.671699      2.380472
  C      -3.918209     -2.120766      2.746803
  C      -4.973977     -1.817967      1.662690
  N      -5.227815     -0.402523      1.536487
  C      -5.863329      0.157452      0.445221
  C      -6.201755     -0.566547     -0.716101
  C      -6.830461      0.083617     -1.779636
  C      -7.150099      1.438868     -1.729747
  C      -6.815028      2.158599     -0.572064
  S      -7.187981      3.886338     -0.376733
  C      -6.171942      1.531975      0.490620
  C      -9.472406     -4.829076      7.323407
  C      -8.596282     -5.434437      6.227534
  C      -7.663988     -4.404317      5.567451
  C      -8.425179     -3.428746      4.652109
  N      -7.714171     -2.169555      4.583823
  C      -8.154217     -1.084827      3.868027
  C      -9.138971     -1.191176      2.862719
  C      -9.521948     -0.057777      2.145841
  C      -8.973014      1.197721      2.402737
  C      -8.000877      1.310234      3.409804
  S      -7.258567      2.867145      3.835115
  C      -7.587864      0.186771      4.125264
  C      -0.456573     -5.319360      7.175870
  C      -1.639754     -4.402027      7.493511
  C      -3.056936     -4.984399      7.342287
  C      -3.326810     -6.125216      8.337131
  N      -4.669295     -6.636447      8.126471
  C      -5.030721     -7.919872      8.475410
  C      -6.150985     -8.527384      7.863075
  C      -6.539262     -9.809667      8.229144
  C      -5.837384    -10.536188      9.195542
  C      -4.721845     -9.941956      9.801416
  S      -3.760352    -10.768416     11.042046
  C      -4.319765     -8.646983      9.450393
  H      -1.168162      0.056481      2.319607
  H      -2.552338      0.246983      3.414997
  H      -2.789658      0.375406      1.663619
  H      -1.810809     -2.176137      3.090192
  H      -2.225777     -2.045466      1.375487
  H      -4.213073     -1.572285      3.657177
  H      -4.608810     -2.189969      0.694193
  H      -5.894856     -2.385613      1.909566
  H      -5.408838      0.081236      2.412925
  H      -6.000324     -1.636109     -0.786788
  H      -7.088977     -0.492068     -2.674154
  H      -7.648610      1.926818     -2.567196
  H      -7.926889      4.009480     -1.501744
  H      -5.916406      2.100604      1.391773
  H     -10.118568     -5.593982      7.775845
  H     -10.123178     -4.031193      6.936093
  H      -8.854351     -4.395484      8.123626
  H      -9.228338     -5.923361      5.467068
  H      -7.968980     -6.226748      6.671834
  H      -7.228737     -3.808370      6.386039
  H      -9.461359     -3.277800      5.015581
  H      -8.505170     -3.880717      3.645923
  H      -7.091775     -1.969607      5.368531
  H      -9.595916     -2.154596      2.643110
  H     -10.273456     -0.155910      1.360445
  H      -9.284309      2.071755      1.829224
  H      -7.779460      3.573167      2.803791
  H      -6.830639      0.274876      4.904557
  H      -0.423203     -5.583479      6.111173
  H      -0.484499     -6.254240      7.755903
  H       0.490827     -4.818267      7.416000
  H      -1.550150     -4.040735      8.533119
  H      -1.592051     -3.507646      6.851790
  H      -3.742878     -4.168947      7.617982
  H      -2.586269     -6.939172      8.225232
  H      -3.203214     -5.728488      9.359515
  H      -5.091643     -6.290806      7.263148
  H      -6.706233     -7.975235      7.104162
  H      -7.410785    -10.262394      7.750569
  H      -6.153319    -11.542232      9.471381
  H      -4.490049    -11.906542     11.063803
  H      -3.469120     -8.192702      9.951189
  N      -4.892673     -2.844077      5.777036
  N      -5.154141     -1.878947      6.536317
  H      -4.791149     -0.984917      6.161823
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.644593123575
  N      -3.954210     -3.543285      3.101995
  C      -3.724982     -4.452552      1.977236
  C      -3.467285     -5.858863      2.494722
  N      -4.444394     -6.189543      3.557952
  C      -5.797004     -6.467697      3.022156
  C      -6.852306     -6.209509      4.090088
  N      -6.527417     -4.998802      4.846066
  Mo     -4.664921     -4.316068      4.796668
  N      -3.435494     -5.346181      5.971422
  C      -2.924288     -6.617761      5.442659
  C      -3.946175     -7.230064      4.490073
  H      -2.731940     -7.348546      6.245079
  H      -1.958574     -6.478571      4.921866
  H      -4.806454     -7.593412      5.069748
  H      -3.522296     -8.085487      3.933223
  H      -7.829784     -6.115997      3.582802
  H      -6.939903     -7.088361      4.759063
  H      -5.955405     -5.773265      2.185951
  H      -5.863327     -7.499490      2.631728
  H      -2.848700     -4.142047      1.381855
  H      -4.584628     -4.453861      1.278396
  H      -2.468443     -5.898039      2.950313
  H      -3.504852     -6.605381      1.680744
  C      -2.130828     -0.205329      2.497129
  C      -2.424191     -1.702662      2.396429
  C      -3.866382     -2.116409      2.755906
  C      -4.909284     -1.787051      1.668228
  N      -5.131649     -0.366163      1.527607
  C      -5.830959      0.166308      0.459623
  C      -6.197386     -0.579060     -0.679751
  C      -6.902745      0.038295     -1.714312
  C      -7.275817      1.379801     -1.653295
  C      -6.911811      2.120832     -0.517477
  S      -7.351240      3.830242     -0.310514
  C      -6.187969      1.528653      0.512516
  C      -9.462900     -4.787235      7.326361
  C      -8.595828     -5.404866      6.230202
  C      -7.659540     -4.385766      5.561127
  C      -8.421386     -3.416969      4.639291
  N      -7.685003     -2.175430      4.521347
  C      -8.139197     -1.091792      3.810381
  C      -9.143242     -1.200364      2.824643
  C      -9.543946     -0.067807      2.116191
  C      -8.995415      1.188594      2.364864
  C      -8.005701      1.304532      3.354700
  S      -7.273256      2.866477      3.775684
  C      -7.572285      0.181228      4.058566
  C      -0.460108     -5.347825      7.195252
  C      -1.629767     -4.411016      7.503225
  C      -3.054029     -4.974283      7.343608
  C      -3.345788     -6.107165      8.341674
  N      -4.690686     -6.609053      8.123489
  C      -5.054797     -7.895195      8.461066
  C      -6.164416     -8.503460      7.830297
  C      -6.541542     -9.796393      8.171337
  C      -5.843678    -10.529329      9.135987
  C      -4.748208     -9.928515      9.770755
  S      -3.796205    -10.761438     11.013789
  C      -4.351961     -8.626397      9.439664
  H      -1.055333     -0.014419      2.367106
  H      -2.421009      0.184968      3.485861
  H      -2.676511      0.371638      1.740594
  H      -1.763560     -2.245709      3.091098
  H      -2.177112     -2.059044      1.382706
  H      -4.149559     -1.564177      3.666988
  H      -4.551609     -2.173940      0.702543
  H      -5.845874     -2.328236      1.915133
  H      -5.313089      0.116286      2.405858
  H      -5.959967     -1.639768     -0.752692
  H      -7.184024     -0.552785     -2.589036
  H      -7.837929      1.840814     -2.465454
  H      -8.150603      3.914641     -1.398165
  H      -5.913423      2.110795      1.396519
  H     -10.118908     -5.542883      7.781102
  H     -10.103528     -3.981887      6.938209
  H      -8.838659     -4.360237      8.125046
  H      -9.235742     -5.890165      5.474590
  H      -7.979010     -6.200902      6.672373
  H      -7.224807     -3.781454      6.373693
  H      -9.441772     -3.231986      5.028457
  H      -8.541485     -3.892208      3.649471
  H      -7.075732     -1.960013      5.311550
  H      -9.603989     -2.165035      2.615767
  H     -10.312050     -0.167389      1.346590
  H      -9.323534      2.061698      1.801080
  H      -7.802845      3.565131      2.742955
  H      -6.804116      0.269509      4.829607
  H      -0.420015     -5.610825      6.129922
  H      -0.511942     -6.283582      7.771512
  H       0.494070     -4.862459      7.446582
  H      -1.542201     -4.049493      8.542275
  H      -1.562840     -3.518971      6.860576
  H      -3.731115     -4.148238      7.610587
  H      -2.612523     -6.928844      8.240477
  H      -3.226680     -5.707063      9.362681
  H      -5.108755     -6.257442      7.260911
  H      -6.712114     -7.948674      7.066329
  H      -7.394927    -10.255945      7.667812
  H      -6.147866    -11.545238      9.388869
  H      -4.528174    -11.898637     11.027110
  H      -3.506758     -8.170869      9.957551
  N      -4.883471     -2.838901      5.778536
  N      -5.145000     -1.872669      6.536754
  H      -4.778618     -0.979585      6.164618
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.644725131744
  N      -3.935776     -3.541908      3.090769
  C      -3.709819     -4.446274      1.961364
  C      -3.450619     -5.854706      2.473433
  N      -4.426330     -6.191368      3.536341
  C      -5.777323     -6.471880      2.998200
  C      -6.835136     -6.218293      4.064136
  N      -6.515597     -5.007241      4.821910
  Mo     -4.655105     -4.320132      4.778562
  N      -3.429235     -5.354854      5.956773
  C      -2.909912     -6.621201      5.423280
  C      -3.925542     -7.234133      4.465071
  H      -2.714464     -7.354338      6.222302
  H      -1.945017     -6.473466      4.905074
  H      -4.785061     -7.604604      5.040301
  H      -3.496019     -8.084939      3.905498
  H      -7.811268     -6.126001      3.554037
  H      -6.922436     -7.098213      4.731654
  H      -5.935988     -5.775341      2.163066
  H      -5.840207     -7.503493      2.604871
  H      -2.834004     -4.133995      1.365735
  H      -4.570457     -4.442865      1.263472
  H      -2.451659     -5.893390      2.928604
  H      -3.486887     -6.598628      1.656763
  C      -2.064013     -0.235204      2.491557
  C      -2.385657     -1.724795      2.377228
  C      -3.829642     -2.114552      2.754078
  C      -4.884753     -1.761107      1.686310
  N      -5.075331     -0.333559      1.546462
  C      -5.812124      0.213041      0.509806
  C      -6.261611     -0.536781     -0.596064
  C      -7.005174      0.086762     -1.599529
  C      -7.335125      1.440509     -1.538219
  C      -6.888276      2.187495     -0.433744
  S      -7.261619      3.911117     -0.235960
  C      -6.124731      1.587802      0.563431
  C      -9.440176     -4.792396      7.316911
  C      -8.570861     -5.419463      6.227745
  C      -7.649854     -4.399611      5.539811
  C      -8.435407     -3.446745      4.620110
  N      -7.725063     -2.190283      4.495544
  C      -8.185654     -1.121213      3.765203
  C      -9.176304     -1.252305      2.767831
  C      -9.580832     -0.132329      2.039863
  C      -9.050158      1.133038      2.281084
  C      -8.074061      1.269607      3.281527
  S      -7.369555      2.842333      3.702684
  C      -7.636392      0.159545      4.003951
  C      -0.457580     -5.378748      7.187454
  C      -1.617143     -4.429025      7.487165
  C      -3.045552     -4.981407      7.326901
  C      -3.345345     -6.109454      8.330439
  N      -4.692147     -6.605694      8.114227
  C      -5.068866     -7.882310      8.475319
  C      -6.181661     -8.494655      7.854837
  C      -6.573880     -9.775365      8.225731
  C      -5.888150    -10.490061      9.213755
  C      -4.787963     -9.886432      9.835007
  S      -3.843358    -10.702360     11.095760
  C      -4.375579     -8.597883      9.471056
  H      -0.986936     -0.062852      2.344707
  H      -2.328619      0.146518      3.490256
  H      -2.613577      0.361916      1.751316
  H      -1.726008     -2.289267      3.056155
  H      -2.159374     -2.073061      1.356729
  H      -4.089717     -1.564174      3.671904
  H      -4.560834     -2.159160      0.711438
  H      -5.829285     -2.276554      1.958544
  H      -5.190363      0.161928      2.429573
  H      -6.060898     -1.603425     -0.660849
  H      -7.354236     -0.505886     -2.443976
  H      -7.927351      1.906791     -2.326839
  H      -8.138678      3.999648     -1.263522
  H      -5.790526      2.168279      1.420820
  H     -10.075302     -5.549766      7.798489
  H     -10.102631     -4.012482      6.914671
  H      -8.816177     -4.330363      8.096899
  H      -9.208401     -5.924867      5.483302
  H      -7.943937     -6.197770      6.679618
  H      -7.215082     -3.785203      6.344412
  H      -9.454215     -3.282592      5.019575
  H      -8.552964     -3.924425      3.632560
  H      -7.114880     -1.956861      5.280609
  H      -9.624750     -2.225482      2.565177
  H     -10.338672     -0.249631      1.261550
  H      -9.380514      1.995285      1.704004
  H      -7.824967      3.501315      2.609613
  H      -6.884535      0.271060      4.795599
  H      -0.417257     -5.653177      6.124027
  H      -0.520028     -6.308408      7.771048
  H       0.500482     -4.897659      7.437336
  H      -1.528945     -4.064387      8.526106
  H      -1.539587     -3.540687      6.841273
  H      -3.715795     -4.149396      7.590366
  H      -2.613283     -6.933877      8.236130
  H      -3.229289     -5.703621      9.350385
  H      -5.095874     -6.267392      7.240197
  H      -6.724279     -7.952759      7.074399
  H      -7.428510    -10.239057      7.729456
  H      -6.204533    -11.495980      9.492360
  H      -4.572405    -11.841458     11.120273
  H      -3.517200     -8.141688      9.974303
  N      -4.876985     -2.847379      5.764538
  N      -5.146286     -1.882325      6.522430
  H      -4.789973     -0.984898      6.146598
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.644567453376
  N      -3.914262     -3.562426      3.081640
  C      -3.691532     -4.477311      1.960270
  C      -3.435878     -5.881087      2.487094
  N      -4.416939     -6.204915      3.549403
  C      -5.764686     -6.491193      3.007053
  C      -6.827609     -6.226574      4.064814
  N      -6.510814     -5.007997      4.811291
  Mo     -4.650450     -4.320051      4.770616
  N      -3.430880     -5.342950      5.965388
  C      -2.909411     -6.614675      5.446813
  C      -3.921284     -7.237968      4.491333
  H      -2.716781     -7.339285      6.254536
  H      -1.942643     -6.471692      4.930329
  H      -4.783383     -7.602818      5.066680
  H      -3.489219     -8.094438      3.942298
  H      -7.801060     -6.138655      3.548941
  H      -6.919593     -7.099681      4.740939
  H      -5.918748     -5.803364      2.164078
  H      -5.825408     -7.526720      2.624425
  H      -2.815048     -4.173243      1.361671
  H      -4.552352     -4.477994      1.262354
  H      -2.438525     -5.915850      2.946086
  H      -3.471122     -6.633641      1.678215
  C      -2.003437     -0.282902      2.490570
  C      -2.350098     -1.764898      2.345834
  C      -3.795395     -2.138971      2.738327
  C      -4.861765     -1.772876      1.687922
  N      -5.001445     -0.337158      1.538307
  C      -5.832113      0.218071      0.575143
  C      -6.414687     -0.532131     -0.465018
  C      -7.238202      0.102090     -1.397139
  C      -7.513924      1.467523     -1.326651
  C      -6.931767      2.214536     -0.288328
  S      -7.229134      3.953222     -0.079859
  C      -6.092932      1.602160      0.637912
  C      -9.460997     -4.770469      7.272312
  C      -8.585136     -5.403927      6.192502
  C      -7.648570     -4.391523      5.512554
  C      -8.412806     -3.440375      4.575440
  N      -7.677167     -2.199383      4.423732
  C      -8.142526     -1.138024      3.679032
  C      -9.102027     -1.291611      2.655504
  C      -9.497840     -0.184576      1.903374
  C      -8.990830      1.089545      2.148211
  C      -8.046956      1.247833      3.175275
  S      -7.384897      2.836055      3.611442
  C      -7.619226      0.151118      3.922369
  C      -0.459455     -5.339484      7.210131
  C      -1.629901     -4.399024      7.498881
  C      -3.054758     -4.960617      7.334716
  C      -3.353017     -6.085628      8.342357
  N      -4.696841     -6.588361      8.120188
  C      -5.069955     -7.869388      8.468671
  C      -6.180069     -8.478195      7.839755
  C      -6.579216     -9.757175      8.208073
  C      -5.898796    -10.476867      9.196359
  C      -4.795033     -9.881071      9.818104
  S      -3.856033    -10.703896     11.078625
  C      -4.380675     -8.591065      9.462387
  H      -0.928879     -0.119734      2.320093
  H      -2.236151      0.075646      3.505597
  H      -2.563767      0.338017      1.779572
  H      -1.687628     -2.355036      3.000291
  H      -2.146780     -2.090170      1.312860
  H      -4.040499     -1.585389      3.658873
  H      -4.575145     -2.196302      0.711606
  H      -5.815941     -2.251326      1.992446
  H      -5.034634      0.165709      2.424820
  H      -6.250912     -1.605632     -0.533728
  H      -7.688874     -0.489624     -2.194287
  H      -8.167025      1.943055     -2.059682
  H      -8.216885      4.053666     -0.999620
  H      -5.665254      2.179889      1.456045
  H     -10.106554     -5.523408      7.746119
  H     -10.113393     -3.985108      6.863752
  H      -8.841669     -4.313903      8.059017
  H      -9.217875     -5.907610      5.442754
  H      -7.962626     -6.184488      6.653846
  H      -7.220219     -3.776131      6.320351
  H      -9.429861     -3.251517      4.970284
  H      -8.536939     -3.932031      3.595478
  H      -7.103450     -1.944275      5.230592
  H      -9.529642     -2.272584      2.447519
  H     -10.229141     -0.319421      1.103203
  H      -9.312775      1.942910      1.553079
  H      -7.775379      3.469122      2.477577
  H      -6.888913      0.280752      4.729364
  H      -0.407574     -5.615924      6.148130
  H      -0.516675     -6.268231      7.796294
  H       0.491468     -4.849187      7.466936
  H      -1.549260     -4.028996      8.537394
  H      -1.556902     -3.512731      6.849252
  H      -3.728992     -4.129771      7.591309
  H      -2.616471     -6.906391      8.255036
  H      -3.244347     -5.673591      9.360505
  H      -5.097786     -6.246513      7.245606
  H      -6.721385     -7.930628      7.063527
  H      -7.439437    -10.212261      7.714601
  H      -6.222100    -11.480244      9.475027
  H      -4.598445    -11.833993     11.108474
  H      -3.528399     -8.137084      9.973173
  N      -4.878654     -2.832709      5.733295
  N      -5.156628     -1.856719      6.473756
  H      -4.782990     -0.967113      6.096618
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.644422450863
  N      -3.942786     -3.542901      3.107009
  C      -3.719076     -4.457609      1.986308
  C      -3.464032     -5.860687      2.511552
  N      -4.445511     -6.182933      3.573103
  C      -5.796246     -6.462665      3.035220
  C      -6.852052     -6.201203      4.101016
  N      -6.526406     -4.988498      4.851825
  Mo     -4.667195     -4.302549      4.800654
  N      -3.440597     -5.330287      5.981661
  C      -2.928034     -6.602620      5.457949
  C      -3.950272     -7.219707      4.509380
  H      -2.734146     -7.329059      6.264886
  H      -1.962760     -6.464052      4.934887
  H      -4.811448     -7.581158      5.089915
  H      -3.525938     -8.076772      3.955247
  H      -7.829395     -6.107967      3.593461
  H      -6.941635     -7.077329      4.774025
  H      -5.952707     -5.771483      2.196766
  H      -5.862205     -7.495305      2.649237
  H      -2.844444     -4.152789      1.386512
  H      -4.580778     -4.460194      1.289675
  H      -2.466607     -5.896798      2.970466
  H      -3.501076     -6.612582      1.702521
  C      -2.126240     -0.201826      2.518586
  C      -2.420583     -1.698734      2.385341
  C      -3.862432     -2.119681      2.754942
  C      -4.919346     -1.796418      1.680223
  N      -5.086513     -0.367195      1.513375
  C      -5.862306      0.166123      0.494689
  C      -6.389581     -0.607751     -0.556343
  C      -7.134907      0.009241     -1.562594
  C      -7.379683      1.380487     -1.560327
  C      -6.853671      2.149322     -0.512939
  S      -7.119627      3.905146     -0.384354
  C      -6.101147      1.553534      0.494363
  C      -9.452064     -4.809151      7.346145
  C      -8.585298     -5.412689      6.241583
  C      -7.652715     -4.383997      5.574093
  C      -8.406417     -3.411049      4.654367
  N      -7.654584     -2.177891      4.520751
  C      -8.119126     -1.104917      3.791904
  C      -9.091207     -1.246316      2.780398
  C      -9.482438     -0.133783      2.035224
  C      -8.955341      1.134678      2.273511
  C      -7.993612      1.281016      3.284614
  S      -7.296996      2.864276      3.700625
  C      -7.576367      0.178657      4.029555
  C      -0.452413     -5.289728      7.224773
  C      -1.646405     -4.378477      7.520907
  C      -3.062453     -4.961987      7.354955
  C      -3.340395     -6.107506      8.342250
  N      -4.676295     -6.623430      8.099894
  C      -5.041189     -7.913700      8.417591
  C      -6.145439     -8.510986      7.767461
  C      -6.550799     -9.793253      8.112065
  C      -5.876585    -10.533233      9.088401
  C      -4.768552     -9.954641      9.721609
  S      -3.839100    -10.800017     10.974562
  C      -4.355832     -8.656253      9.397553
  H      -1.056882     -0.001214      2.370862
  H      -2.394454      0.162893      3.522994
  H      -2.687933      0.386692      1.787374
  H      -1.748540     -2.256224      3.059074
  H      -2.186892     -2.026767      1.357226
  H      -4.144361     -1.567474      3.668943
  H      -4.597484     -2.223027      0.717931
  H      -5.865703     -2.299114      1.966408
  H      -5.149333      0.153674      2.384793
  H      -6.239826     -1.689020     -0.583488
  H      -7.541432     -0.604518     -2.376050
  H      -7.965988      1.843926     -2.353482
  H      -8.035644      3.991653     -1.373560
  H      -5.719700      2.157561      1.328360
  H     -10.087736     -5.576966      7.807561
  H     -10.112821     -4.016481      6.965209
  H      -8.826329     -4.370126      8.137671
  H      -9.223454     -5.902917      5.486191
  H      -7.946194     -6.204409      6.683978
  H      -7.212984     -3.786207      6.389720
  H      -9.426976     -3.218933      5.044850
  H      -8.529048     -3.885141      3.662371
  H      -7.060022     -1.946645      5.319336
  H      -9.529431     -2.220427      2.573686
  H     -10.222790     -0.258972      1.243884
  H      -9.272490      1.995039      1.681829
  H      -7.690558      3.506704      2.572037
  H      -6.825367      0.297005      4.807702
  H      -0.396826     -5.555395      6.162128
  H      -0.482989     -6.223716      7.806784
  H       0.485710     -4.782463      7.482121
  H      -1.571076     -4.013114      8.560547
  H      -1.594741     -3.485648      6.877143
  H      -3.748597     -4.145877      7.627702
  H      -2.592423     -6.915606      8.239977
  H      -3.239218     -5.711708      9.367834
  H      -5.075033     -6.269598      7.227751
  H      -6.681890     -7.946577      7.005957
  H      -7.418677    -10.231455      7.613828
  H      -6.207944    -11.537492      9.350644
  H      -4.577480    -11.932457     10.969327
  H      -3.520663     -8.211913      9.923116
  N      -4.890355     -2.813043      5.763497
  N      -5.160405     -1.840786      6.509550
  H      -4.780658     -0.953424      6.135695
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.645031161617
  N      -3.926652     -3.525609      3.101469
  C      -3.702574     -4.427744      1.970161
  C      -3.454855     -5.838994      2.478102
  N      -4.439113     -6.172341      3.533769
  C      -5.788404     -6.445496      2.987350
  C      -6.849929     -6.192286      4.049683
  N      -6.529004     -4.985810      4.813524
  Mo     -4.666414     -4.303930      4.780106
  N      -3.448710     -5.345097      5.959626
  C      -2.932446     -6.612024      5.425144
  C      -3.947474     -7.219070      4.462518
  H      -2.741988     -7.347400      6.223418
  H      -1.965239     -6.466507      4.909803
  H      -4.810921     -7.587529      5.033494
  H      -3.519002     -8.070269      3.902728
  H      -7.824233     -6.094902      3.537192
  H      -6.942125     -7.074713      4.713249
  H      -5.940320     -5.745482      2.154239
  H      -5.853195     -7.475211      2.590316
  H      -2.823929     -4.118273      1.377629
  H      -4.561347     -4.418050      1.270172
  H      -2.458944     -5.885142      2.938982
  H      -3.491703     -6.580134      1.659190
  C      -2.008570     -0.236596      2.588007
  C      -2.350852     -1.716563      2.414825
  C      -3.804489     -2.098851      2.768223
  C      -4.838987     -1.743834      1.681851
  N      -4.990383     -0.315750      1.499013
  C      -5.785329      0.193708      0.484007
  C      -6.290099     -0.600001     -0.564382
  C      -7.075606     -0.015879     -1.559284
  C      -7.390729      1.341499     -1.544655
  C      -6.891320      2.131602     -0.495727
  S      -7.249261      3.865436     -0.356082
  C      -6.090730      1.570051      0.494801
  C      -9.444409     -4.796922      7.321009
  C      -8.580980     -5.409193      6.218301
  C      -7.660835     -4.382417      5.537389
  C      -8.445571     -3.420685      4.628974
  N      -7.701529     -2.187738      4.465153
  C      -8.185190     -1.108056      3.761623
  C      -9.205466     -1.226914      2.794279
  C      -9.623408     -0.099529      2.084841
  C      -9.074005      1.160273      2.315239
  C      -8.062833      1.283822      3.281553
  S      -7.331243      2.850679      3.683308
  C      -7.618099      0.167014      3.989122
  C      -0.475076     -5.366362      7.188993
  C      -1.637977     -4.420230      7.489555
  C      -3.065192     -4.975420      7.331222
  C      -3.358299     -6.105971      8.334189
  N      -4.703921     -6.608323      8.122641
  C      -5.067010     -7.893358      8.466643
  C      -6.178775     -8.505637      7.844352
  C      -6.560501     -9.793370      8.200489
  C      -5.862004    -10.517871      9.171612
  C      -4.759106     -9.916370      9.792062
  S      -3.798701    -10.743537     11.034000
  C      -4.361351     -8.618307      9.446281
  H      -0.930774     -0.071244      2.444533
  H      -2.264665      0.108375      3.602410
  H      -2.551381      0.393962      1.872775
  H      -1.703313     -2.314176      3.077017
  H      -2.122274     -2.028778      1.382147
  H      -4.077012     -1.547324      3.683108
  H      -4.513506     -2.176804      0.722619
  H      -5.799243     -2.227004      1.954803
  H      -5.072693      0.205579      2.369670
  H      -6.096039     -1.670388     -0.592391
  H      -7.466365     -0.643044     -2.362262
  H      -8.013306      1.777949     -2.326557
  H      -8.198381      3.905566     -1.319839
  H      -5.728655      2.184067      1.320580
  H     -10.078416     -5.560502      7.793926
  H     -10.107553     -4.009965      6.933806
  H      -8.816048     -4.348175      8.105465
  H      -9.222665     -5.905447      5.470630
  H      -7.949243     -6.193609      6.658188
  H      -7.222874     -3.775260      6.346117
  H      -9.447941     -3.223063      5.056119
  H      -8.605831     -3.905870      3.650404
  H      -7.093503     -1.952546      5.251384
  H      -9.666228     -2.195046      2.599064
  H     -10.404396     -0.206752      1.328874
  H      -9.413339      2.029497      1.752485
  H      -7.750535      3.499971      2.568113
  H      -6.833406      0.266858      4.746667
  H      -0.433858     -5.637759      6.125346
  H      -0.533961     -6.297282      7.771554
  H       0.481002     -4.884621      7.440121
  H      -1.549441     -4.054538      8.527605
  H      -1.564596     -3.531882      6.842858
  H      -3.736101     -4.144817      7.597878
  H      -2.624041     -6.927863      8.235576
  H      -3.238593     -5.700622      9.354331
  H      -5.116679     -6.262853      7.255266
  H      -6.731392     -7.955719      7.078432
  H      -7.419561    -10.253738      7.706652
  H      -6.170735    -11.529147      9.438654
  H      -4.523873    -11.884985     11.051362
  H      -3.509581     -8.161282      9.952554
  N      -4.886664     -2.831825      5.767962
  N      -5.156952     -1.868486      6.526702
  H      -4.765675     -0.976779      6.172042
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.645195401808
  N      -3.913703     -3.529450      3.098166
  C      -3.685261     -4.434125      1.969145
  C      -3.430419     -5.842597      2.482285
  N      -4.415697     -6.178458      3.536795
  C      -5.762383     -6.458445      2.987215
  C      -6.828240     -6.206980      4.045651
  N      -6.513881     -4.997052      4.806979
  Mo     -4.654870     -4.307049      4.777630
  N      -3.438440     -5.343458      5.964873
  C      -2.913263     -6.608388      5.433593
  C      -3.922232     -7.221930      4.468468
  H      -2.721161     -7.341390      6.233856
  H      -1.945412     -6.458145      4.920916
  H      -4.785973     -7.593280      5.037126
  H      -3.488184     -8.071967      3.911167
  H      -7.801006     -6.113716      3.529018
  H      -6.920440     -7.087679      4.711632
  H      -5.914667     -5.760522      2.152228
  H      -5.822029     -7.489224      2.591824
  H      -2.807741     -4.122545      1.375926
  H      -4.543720     -4.430380      1.268688
  H      -2.435259     -5.880775      2.945836
  H      -3.460786     -6.586712      1.665621
  C      -2.030752     -0.229241      2.541568
  C      -2.366012     -1.711804      2.375309
  C      -3.808710     -2.102252      2.759764
  C      -4.870040     -1.751492      1.698622
  N      -5.015741     -0.321772      1.509413
  C      -5.836051      0.196355      0.518792
  C      -6.421789     -0.602310     -0.484033
  C      -7.239252     -0.012628     -1.449353
  C      -7.506573      1.355957     -1.448999
  C      -6.924745      2.150625     -0.447156
  S      -7.211685      3.899894     -0.332141
  C      -6.090175      1.582840      0.511394
  C      -9.455482     -4.805111      7.284165
  C      -8.578276     -5.420092      6.194915
  C      -7.650575     -4.394231      5.522821
  C      -8.422996     -3.429809      4.606351
  N      -7.686653     -2.187913      4.473068
  C      -8.140437     -1.111953      3.743551
  C      -9.121150     -1.234960      2.736331
  C      -9.505936     -0.112328      2.002114
  C      -8.965994      1.147814      2.249310
  C      -7.997219      1.275180      3.257985
  S      -7.285232      2.844621      3.688305
  C      -7.581646      0.162247      3.986570
  C      -0.468239     -5.350964      7.221816
  C      -1.640080     -4.411258      7.508755
  C      -3.064213     -4.973255      7.337871
  C      -3.361283     -6.108702      8.333586
  N      -4.702580     -6.614327      8.102327
  C      -5.075312     -7.894579      8.454380
  C      -6.182719     -8.507161      7.823639
  C      -6.579350     -9.786515      8.193285
  C      -5.901099    -10.501740      9.186348
  C      -4.801632     -9.901508      9.811062
  S      -3.865654    -10.718668     11.076930
  C      -4.386999     -8.612468      9.451800
  H      -0.956507     -0.056139      2.377394
  H      -2.268891      0.113877      3.560858
  H      -2.591510      0.397660      1.835547
  H      -1.700696     -2.305687      3.022612
  H      -2.158140     -2.021040      1.338679
  H      -4.065953     -1.551484      3.678569
  H      -4.575969     -2.192707      0.733029
  H      -5.824865     -2.227320      2.003831
  H      -5.030151      0.216634      2.374342
  H      -6.268077     -1.679328     -0.493430
  H      -7.695287     -0.642177     -2.213924
  H      -8.154260      1.797638     -2.207202
  H      -8.234754      3.947157     -1.216948
  H      -5.660764      2.200912      1.298817
  H     -10.084804     -5.570780      7.759605
  H     -10.123957     -4.028742      6.884680
  H      -8.837522     -4.342244      8.067822
  H      -9.208940     -5.920956      5.442134
  H      -7.949129     -6.200149      6.646280
  H      -7.218898     -3.789175      6.336330
  H      -9.436406     -3.247913      5.011919
  H      -8.553491     -3.904357      3.618697
  H      -7.088784     -1.955117      5.268036
  H      -9.575480     -2.203800      2.527794
  H     -10.255314     -0.223361      1.215180
  H      -9.281750      2.014292      1.670285
  H      -7.639222      3.482576      2.544199
  H      -6.828848      0.267656      4.774948
  H      -0.414312     -5.628097      6.160104
  H      -0.526646     -6.279809      7.807772
  H       0.482198     -4.859786      7.480012
  H      -1.563366     -4.043844      8.547448
  H      -1.564973     -3.523043      6.861965
  H      -3.741077     -4.146696      7.602012
  H      -2.620574     -6.924965      8.241130
  H      -3.258372     -5.705863      9.355471
  H      -5.094998     -6.277686      7.221767
  H      -6.721029     -7.964069      7.042503
  H      -7.434309    -10.246525      7.695200
  H      -6.222937    -11.505276      9.466249
  H      -4.585528    -11.863666     11.083661
  H      -3.532312     -8.157530      9.960608
  N      -4.887941     -2.832021      5.758321
  N      -5.169145     -1.865232      6.509613
  H      -4.785901     -0.973021      6.151020
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658522-awBA/orca E -7184.645082317451
  N      -3.899052     -3.554390      3.085934
  C      -3.682186     -4.473724      1.966955
  C      -3.436455     -5.877282      2.497137
  N      -4.422075     -6.192023      3.557566
  C      -5.770454     -6.473711      3.014365
  C      -6.832324     -6.203624      4.071846
  N      -6.511061     -4.984583      4.814198
  Mo     -4.649201     -4.303433      4.772807
  N      -3.435934     -5.327752      5.971623
  C      -2.918977     -6.602457      5.457686
  C      -3.932935     -7.223931      4.503395
  H      -2.730825     -7.325210      6.268894
  H      -1.950205     -6.465585      4.941823
  H      -4.798120     -7.582130      5.079087
  H      -3.504416     -8.084166      3.957624
  H      -7.806518     -6.114774      3.557566
  H      -6.925159     -7.074304      4.751165
  H      -5.921488     -5.787397      2.170319
  H      -5.835003     -7.509159      2.634228
  H      -2.804522     -4.176295      1.367210
  H      -4.542943     -4.472758      1.269484
  H      -2.440645     -5.916872      2.959066
  H      -3.474417     -6.631556      1.690350
  C      -1.957197     -0.287189      2.554686
  C      -2.320432     -1.760076      2.356446
  C      -3.770170     -2.131773      2.741998
  C      -4.826564     -1.767520      1.682968
  N      -4.935367     -0.334724      1.492183
  C      -5.794388      0.201089      0.543581
  C      -6.438104     -0.578736     -0.436364
  C      -7.285640      0.034310     -1.360600
  C      -7.525717      1.406994     -1.339043
  C      -6.886917      2.181222     -0.358441
  S      -7.140259      3.934842     -0.210590
  C      -6.023285      1.590297      0.558820
  C      -9.428786     -4.773904      7.316840
  C      -8.560931     -5.394286      6.222079
  C      -7.641243     -4.373001      5.529150
  C      -8.418904     -3.425787      4.600913
  N      -7.671956     -2.196513      4.411186
  C      -8.164481     -1.134812      3.682360
  C      -9.174670     -1.287897      2.710510
  C      -9.603163     -0.181626      1.975060
  C      -9.077031      1.091519      2.187127
  C      -8.075216      1.249054      3.157453
  S      -7.383491      2.839747      3.546237
  C      -7.618595      0.152716      3.888557
  C      -0.466025     -5.316025      7.242443
  C      -1.645587     -4.382234      7.519583
  C      -3.067326     -4.949351      7.343824
  C      -3.367561     -6.082228      8.340025
  N      -4.703503     -6.593530      8.089507
  C      -5.073692     -7.879212      8.422766
  C      -6.165320     -8.490811      7.765301
  C      -6.563798     -9.774607      8.114894
  C      -5.899916    -10.497583      9.111219
  C      -4.812630     -9.899598      9.761347
  S      -3.897658    -10.723537     11.039103
  C      -4.401018     -8.603624      9.425026
  H      -0.884486     -0.125996      2.379787
  H      -2.175602      0.035422      3.585399
  H      -2.515349      0.363048      1.871647
  H      -1.661005     -2.379293      2.986710
  H      -2.124596     -2.048833      1.309528
  H      -4.020034     -1.576121      3.662083
  H      -4.544974     -2.222731      0.719936
  H      -5.790565     -2.218563      1.994078
  H      -4.915412      0.200103      2.357985
  H      -6.303533     -1.659618     -0.462747
  H      -7.785396     -0.581737     -2.113436
  H      -8.196573      1.867133     -2.064816
  H      -8.211322      4.004001     -1.033217
  H      -5.551880      2.195056      1.339809
  H     -10.052422     -5.537553      7.802491
  H     -10.102168     -4.000512      6.920015
  H      -8.803660     -4.306373      8.092845
  H      -9.198573     -5.904291      5.479725
  H      -7.920939     -6.170514      6.675212
  H      -7.204979     -3.754617      6.330594
  H      -9.422843     -3.219063      5.021892
  H      -8.577247     -3.928122      3.629541
  H      -7.074612     -1.937886      5.199248
  H      -9.618328     -2.265910      2.529996
  H     -10.376368     -0.315560      1.216273
  H      -9.428472      1.946961      1.609188
  H      -7.831234      3.474701      2.433434
  H      -6.839170      0.281060      4.643670
  H      -0.403774     -5.592682      6.181935
  H      -0.521423     -6.244417      7.830089
  H       0.478948     -4.821586      7.505985
  H      -1.575365     -4.010774      8.558003
  H      -1.572158     -3.495932      6.869826
  H      -3.747475     -4.123215      7.601255
  H      -2.623232     -6.896290      8.256541
  H      -3.276989     -5.676117      9.362699
  H      -5.086979     -6.252829      7.206148
  H      -6.691086     -7.941759      6.982423
  H      -7.412139    -10.231113      7.598969
  H      -6.223841    -11.504334      9.375485
  H      -4.624205    -11.864088     11.033481
  H      -3.568609     -8.148313      9.955963
  N      -4.873863     -2.811340      5.730060
  N      -5.151697     -1.833984      6.467499
  H      -4.759553     -0.948887      6.098329
