92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.655861002068
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  N      -1.956923      2.386807      1.897866
  H      -1.195936      3.073496      1.942941
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.685522006765
  N      -2.751162      1.032578      5.694516
  Mo     -3.914001      2.549316      4.688571
  N      -5.295984      2.757603      6.366283
  C      -4.983351      3.653293      7.470851
  C      -4.022013      2.973093      8.475431
  N      -2.728970      2.706156      7.887102
  C      -2.134257      1.399628      8.030320
  C      -1.688495      0.848054      6.652275
  C      -1.807677      3.817491      7.832031
  C      -1.399096      4.141360      6.372070
  N      -2.538141      4.014791      5.493775
  H      -0.788314      1.372378      6.305081
  H      -1.451108     -0.222674      6.749867
  H      -1.257945      1.419400      8.701590
  H      -2.876023      0.710523      8.451003
  H      -0.999531      5.165413      6.325536
  H      -0.617983      3.449653      6.030014
  H      -2.290497      4.705481      8.259651
  H      -0.894842      3.609268      8.413842
  H      -5.901199      3.937283      8.008830
  H      -4.519579      4.567746      7.081758
  H      -4.480665      2.028300      8.791041
  H      -3.939204      3.625374      9.362703
  C      -4.164741     -4.161284      7.791230
  C      -5.584972     -3.731958      7.387978
  C      -5.651626     -3.392355      5.921860
  C      -5.863703     -4.386217      4.960989
  C      -5.894271     -4.074958      3.603062
  C      -5.687585     -2.767197      3.180229
  C      -5.445130     -1.764986      4.124497
  C      -5.222013     -0.369521      3.657711
  O      -5.764290      0.070435      2.636648
  N      -4.377447      0.430222      4.386746
  C      -3.406413      0.018277      5.199752
  C      -5.451204     -2.083776      5.488861
  C      -0.681507      8.272788      0.301201
  C      -0.793998      8.346836      1.832707
  C      -2.228909      8.225277      2.275890
  C      -3.060063      9.349048      2.335381
  C      -4.404128      9.229502      2.682030
  C      -4.943195      7.982709      2.980681
  C      -4.121321      6.852242      2.950901
  C      -4.717638      5.509377      3.229351
  O      -5.696182      5.114031      2.588346
  N      -4.147123      4.716014      4.191997
  C      -3.080718      5.056706      4.935972
  C      -2.773032      6.979415      2.592450
  C     -10.709298     -3.523695      6.705538
  C      -9.272074     -3.518122      6.160224
  C      -9.095240     -2.454454      5.107221
  C      -9.499363     -2.687725      3.787576
  C      -9.408493     -1.689134      2.821128
  C      -8.915327     -0.435372      3.160281
  C      -8.478617     -0.194336      4.465807
  C      -7.937103      1.147414      4.813997
  O      -8.390378      2.182776      4.273028
  N      -6.898048      1.182370      5.661035
  C      -6.490507      2.203505      6.393058
  C      -8.575018     -1.201415      5.429512
  H      -3.850975     -5.037502      7.212993
  H      -3.448832     -3.350888      7.602573
  H      -4.129847     -4.415592      8.856823
  H      -6.285486     -4.547610      7.607718
  H      -5.881357     -2.855628      7.979740
  H      -6.023410     -5.414655      5.283374
  H      -6.082311     -4.854915      2.867906
  H      -5.711445     -2.499371      2.126590
  H      -3.123266     -1.031538      5.355678
  H      -5.344784     -1.282318      6.219074
  H       0.365298      8.363063     -0.010547
  H      -1.073087      7.316470     -0.066301
  H      -1.256303      9.079804     -0.166520
  H      -0.200739      7.536046      2.276297
  H      -0.383736      9.304200      2.179210
  H      -2.648349     10.329301      2.098130
  H      -5.040178     10.111882      2.715509
  H      -5.993960      7.869999      3.240633
  H      -2.711775      6.084865      5.051329
  H      -2.149145      6.086397      2.528301
  H     -11.425789     -3.715036      5.898874
  H     -10.952012     -2.552749      7.152962
  H     -10.826949     -4.300281      7.470255
  H      -9.047034     -4.501257      5.725633
  H      -8.570935     -3.336427      6.985321
  H      -9.892795     -3.666883      3.515282
  H      -9.726158     -1.885387      1.798629
  H      -8.837550      0.361007      2.423150
  H      -7.203502      2.569881      7.158039
  H      -8.240081     -0.991051      6.445661
  N      -2.739495      2.446217      3.001383
  N      -2.055977      2.377010      2.010856
  H      -1.271591      3.063320      2.016878
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.702864501823
  N      -2.721527      1.043662      5.725207
  Mo     -3.885357      2.549933      4.712169
  N      -5.268250      2.765680      6.350432
  C      -4.970160      3.660110      7.468403
  C      -4.028368      2.976731      8.492609
  N      -2.722197      2.708318      7.932839
  C      -2.126506      1.400346      8.072496
  C      -1.664585      0.864714      6.693026
  C      -1.797636      3.818201      7.879675
  C      -1.375756      4.126952      6.421377
  N      -2.509907      4.006988      5.531995
  H      -0.759150      1.391074      6.359130
  H      -1.426959     -0.209620      6.779852
  H      -1.256353      1.414676      8.756233
  H      -2.873154      0.705446      8.480963
  H      -0.972993      5.151311      6.365807
  H      -0.590741      3.432847      6.089208
  H      -2.282532      4.712540      8.297874
  H      -0.889743      3.613001      8.475128
  H      -5.900001      3.944093      7.986096
  H      -4.499433      4.577425      7.093074
  H      -4.490455      2.029062      8.801804
  H      -3.966127      3.631647      9.382389
  C      -4.138511     -4.179367      7.758863
  C      -5.563124     -3.747847      7.366305
  C      -5.647507     -3.394716      5.901693
  C      -5.878264     -4.375879      4.925382
  C      -5.924283     -4.042875      3.567353
  C      -5.711460     -2.727182      3.157028
  C      -5.448373     -1.738869      4.115319
  C      -5.217404     -0.338693      3.654617
  O      -5.748085      0.124496      2.650938
  N      -4.348651      0.447254      4.409959
  C      -3.378189      0.021780      5.223635
  C      -5.443604     -2.078802      5.479874
  C      -0.675553      8.239313      0.279026
  C      -0.808520      8.336174      1.809863
  C      -2.245500      8.204459      2.252053
  C      -3.095565      9.320772      2.293283
  C      -4.444664      9.188302      2.638856
  C      -4.971973      7.935839      2.953723
  C      -4.132133      6.812880      2.941334
  C      -4.716730      5.465522      3.231939
  O      -5.685471      5.040668      2.612704
  N      -4.121115      4.691066      4.221948
  C      -3.056132      5.052806      4.964560
  C      -2.779106      6.953807      2.587400
  C     -10.675041     -3.526890      6.728647
  C      -9.250409     -3.501883      6.146586
  C      -9.098332     -2.436517      5.087950
  C      -9.524488     -2.669364      3.769889
  C      -9.455339     -1.664496      2.799281
  C      -8.962381     -0.403703      3.131441
  C      -8.502770     -0.164486      4.434489
  C      -7.955429      1.175932      4.781178
  O      -8.414548      2.212999      4.261011
  N      -6.889830      1.211329      5.621782
  C      -6.484903      2.215233      6.367768
  C      -8.577250     -1.176571      5.401426
  H      -3.822918     -5.055082      7.172228
  H      -3.419862     -3.364219      7.569083
  H      -4.090205     -4.442164      8.826499
  H      -6.267679     -4.564554      7.588880
  H      -5.856882     -2.873685      7.969331
  H      -6.042339     -5.412164      5.235966
  H      -6.128771     -4.814886      2.821992
  H      -5.748827     -2.444906      2.103589
  H      -3.100278     -1.028632      5.384487
  H      -5.323610     -1.289774      6.226142
  H       0.376673      8.338147     -0.027458
  H      -1.051945      7.269614     -0.081967
  H      -1.256300      9.033586     -0.212859
  H      -0.206377      7.539442      2.275449
  H      -0.410321      9.305484      2.148592
  H      -2.694040     10.307099      2.042912
  H      -5.092923     10.067400      2.657886
  H      -6.026274      7.815055      3.210735
  H      -2.692944      6.084400      5.074319
  H      -2.138172      6.067199      2.538179
  H     -11.414189     -3.726923      5.938519
  H     -10.922696     -2.556892      7.185940
  H     -10.769322     -4.308110      7.498477
  H      -9.020478     -4.485869      5.706831
  H      -8.528862     -3.315540      6.957636
  H      -9.918712     -3.654740      3.502382
  H      -9.790253     -1.864388      1.778776
  H      -8.900321      0.395016      2.391265
  H      -7.188525      2.594210      7.133531
  H      -8.224018     -0.967899      6.415876
  N      -2.787747      2.464252      3.105375
  N      -2.137989      2.388566      2.128322
  H      -1.328637      3.057648      2.076644
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.711343258474
  N      -2.689062      1.039870      5.771297
  Mo     -3.853999      2.533896      4.749027
  N      -5.241759      2.769000      6.357767
  C      -4.951739      3.658199      7.485129
  C      -4.026469      2.972682      8.524298
  N      -2.709364      2.705911      7.992419
  C      -2.114194      1.395700      8.125826
  C      -1.638290      0.869875      6.747514
  C      -1.786461      3.819052      7.927808
  C      -1.352598      4.109651      6.468853
  N      -2.480071      3.990242      5.570590
  H      -0.729518      1.396752      6.424005
  H      -1.398168     -0.205149      6.828177
  H      -1.250665      1.405082      8.819141
  H      -2.864672      0.698072      8.524041
  H      -0.946676      5.132782      6.399963
  H      -0.564395      3.413154      6.149781
  H      -2.275317      4.718185      8.332420
  H      -0.882892      3.624331      8.534603
  H      -5.889006      3.946539      7.987092
  H      -4.472876      4.576211      7.121934
  H      -4.490045      2.023979      8.829605
  H      -3.982586      3.631059      9.413421
  C      -4.085536     -4.205668      7.764539
  C      -5.510438     -3.754723      7.398214
  C      -5.623432     -3.394730      5.937296
  C      -5.897530     -4.364293      4.959088
  C      -5.977265     -4.018440      3.604906
  C      -5.754351     -2.702343      3.197936
  C      -5.445211     -1.726886      4.156937
  C      -5.207803     -0.327609      3.693899
  O      -5.740288      0.156287      2.707969
  N      -4.318594      0.445597      4.461378
  C      -3.347874      0.012640      5.270937
  C      -5.407959     -2.078946      5.518148
  C      -0.715291      8.176201      0.238402
  C      -0.854393      8.301542      1.766079
  C      -2.287248      8.154906      2.217042
  C      -3.157312      9.257482      2.240844
  C      -4.504119      9.108800      2.593190
  C      -5.010955      7.853078      2.930995
  C      -4.151424      6.743670      2.935606
  C      -4.717263      5.392819      3.245627
  O      -5.683399      4.935070      2.655739
  N      -4.093677      4.646715      4.255904
  C      -3.029049      5.031698      4.988244
  C      -2.800524      6.901716      2.578765
  C     -10.570578     -3.564269      6.645847
  C      -9.175386     -3.476240      6.003651
  C      -9.087000     -2.365784      4.984698
  C      -9.554803     -2.552924      3.672554
  C      -9.536988     -1.508081      2.740574
  C      -9.056285     -0.250576      3.105565
  C      -8.555250     -0.056372      4.401568
  C      -8.008534      1.273422      4.783571
  O      -8.478639      2.327132      4.321232
  N      -6.903355      1.280892      5.588498
  C      -6.480929      2.243966      6.366390
  C      -8.578188     -1.107682      5.329587
  H      -3.788796     -5.085184      7.171609
  H      -3.358060     -3.399884      7.562069
  H      -4.016934     -4.471526      8.831321
  H      -6.225789     -4.559254      7.635330
  H      -5.782742     -2.878523      8.010040
  H      -6.073060     -5.400751      5.266079
  H      -6.219435     -4.781567      2.860479
  H      -5.826204     -2.410608      2.148264
  H      -3.076884     -1.037744      5.441891
  H      -5.256846     -1.300586      6.270821
  H       0.335908      8.287429     -0.070711
  H      -1.073800      7.192964     -0.106808
  H      -1.308524      8.949987     -0.273348
  H      -0.237098      7.526865      2.250964
  H      -0.470846      9.283461      2.088092
  H      -2.772787     10.246722      1.971949
  H      -5.165854      9.978983      2.598667
  H      -6.063831      7.720907      3.190818
  H      -2.671800      6.066480      5.085125
  H      -2.141734      6.026681      2.544407
  H     -11.341998     -3.750967      5.882091
  H     -10.824280     -2.621515      7.156305
  H     -10.613887     -4.379765      7.385527
  H      -8.937477     -4.436098      5.514814
  H      -8.420821     -3.309050      6.790206
  H      -9.938601     -3.535816      3.378298
  H      -9.902047     -1.676648      1.723968
  H      -9.031716      0.576748      2.394442
  H      -7.169911      2.641905      7.135437
  H      -8.189413     -0.935890      6.338735
  N      -2.832052      2.453211      3.205117
  N      -2.202420      2.360617      2.204704
  H      -1.376840      2.999591      2.087621
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.715344455051
  N      -2.648965      1.036675      5.789004
  Mo     -3.803514      2.524457      4.752063
  N      -5.228200      2.768466      6.330185
  C      -4.960565      3.647811      7.468878
  C      -4.058380      2.958611      8.526349
  N      -2.723810      2.700389      8.039075
  C      -2.131352      1.386554      8.160129
  C      -1.621444      0.873337      6.789313
  C      -1.809452      3.821557      7.971634
  C      -1.344282      4.103202      6.519914
  N      -2.449226      3.983812      5.596506
  H      -0.707185      1.404128      6.491102
  H      -1.375843     -0.200409      6.867707
  H      -1.285364      1.385922      8.874021
  H      -2.890758      0.685499      8.532947
  H      -0.934497      5.124756      6.451908
  H      -0.548431      3.406892      6.222780
  H      -2.313288      4.719870      8.357440
  H      -0.917814      3.642556      8.599578
  H      -5.907866      3.935882      7.951719
  H      -4.474070      4.569196      7.124872
  H      -4.524226      2.007383      8.817691
  H      -4.044277      3.615096      9.417478
  C      -4.094634     -4.238109      7.708331
  C      -5.514970     -3.796636      7.320854
  C      -5.605667     -3.411775      5.865485
  C      -5.872884     -4.361684      4.867938
  C      -5.947289     -3.989816      3.522338
  C      -5.717550     -2.668474      3.142060
  C      -5.401808     -1.714191      4.119055
  C      -5.150328     -0.312181      3.675450
  O      -5.661860      0.190810      2.687817
  N      -4.265113      0.446429      4.465622
  C      -3.299872      0.009578      5.277228
  C      -5.380244     -2.089903      5.472616
  C      -0.724984      8.178452      0.250133
  C      -0.882890      8.323685      1.772432
  C      -2.314089      8.148576      2.214789
  C      -3.209593      9.229247      2.217119
  C      -4.554197      9.053313      2.558764
  C      -5.034398      7.790811      2.904805
  C      -4.149484      6.702966      2.930676
  C      -4.689061      5.344152      3.245425
  O      -5.651109      4.859616      2.669709
  N      -4.048736      4.619638      4.262688
  C      -2.992324      5.018510      4.996798
  C      -2.800094      6.889151      2.588819
  C     -10.577922     -3.467084      6.747076
  C      -9.190195     -3.409300      6.089573
  C      -9.098828     -2.331042      5.038849
  C      -9.572850     -2.553227      3.736046
  C      -9.556512     -1.536308      2.776155
  C      -9.077053     -0.269428      3.104148
  C      -8.564841     -0.041838      4.388782
  C      -8.010872      1.294986      4.729852
  O      -8.488826      2.342438      4.265907
  N      -6.882737      1.316687      5.505325
  C      -6.476670      2.264181      6.305529
  C      -8.579591     -1.067655      5.343325
  H      -3.775142     -5.104127      7.109130
  H      -3.372472     -3.423020      7.532656
  H      -4.042953     -4.519353      8.770928
  H      -6.228860     -4.608223      7.533791
  H      -5.808880     -2.934674      7.941729
  H      -6.056404     -5.401413      5.153993
  H      -6.192645     -4.736649      2.764177
  H      -5.794964     -2.355499      2.099903
  H      -3.035038     -1.040907      5.455312
  H      -5.235499     -1.328499      6.242300
  H       0.324891      8.312043     -0.050504
  H      -1.054311      7.182636     -0.084647
  H      -1.331627      8.927799     -0.280008
  H      -0.250011      7.575589      2.277121
  H      -0.525384      9.317991      2.084025
  H      -2.846390     10.223171      1.940742
  H      -5.234616      9.907510      2.548815
  H      -6.086047      7.637241      3.153455
  H      -2.642706      6.055810      5.091027
  H      -2.119447      6.031763      2.573091
  H     -11.358928     -3.669037      5.998395
  H     -10.820024     -2.509420      7.232902
  H     -10.621085     -4.259975      7.509363
  H      -8.962385     -4.384461      5.629375
  H      -8.425777     -3.230239      6.861838
  H      -9.961120     -3.541507      3.471783
  H      -9.926460     -1.733523      1.767636
  H      -9.056744      0.537205      2.370379
  H      -7.175410      2.670920      7.061223
  H      -8.182031     -0.871229      6.343291
  N      -2.801360      2.449701      3.224226
  N      -2.180033      2.346753      2.204456
  H      -1.351521      2.963721      2.068737
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.718368523670
  N      -2.628640      1.022390      5.832499
  Mo     -3.776308      2.506888      4.788072
  N      -5.218866      2.778717      6.356848
  C      -4.950181      3.645907      7.500036
  C      -4.057329      2.951253      8.561351
  N      -2.715799      2.695848      8.100088
  C      -2.130672      1.378504      8.206582
  C      -1.611283      0.864624      6.841380
  C      -1.808178      3.819602      8.011978
  C      -1.330385      4.087779      6.561674
  N      -2.424133      3.968379      5.628384
  H      -0.693822      1.391714      6.550059
  H      -1.363958     -0.207854      6.924363
  H      -1.291147      1.368693      8.926889
  H      -2.896616      0.681487      8.570695
  H      -0.913193      5.105799      6.489380
  H      -0.534028      3.387726      6.278866
  H      -2.318721      4.718868      8.383454
  H      -0.920293      3.654663      8.647813
  H      -5.896295      3.942088      7.980368
  H      -4.454406      4.566309      7.166100
  H      -4.524873      2.000656      8.848370
  H      -4.056056      3.608334      9.451602
  C      -4.079093     -4.266720      7.701421
  C      -5.503166     -3.826074      7.335945
  C      -5.612634     -3.419714      5.888966
  C      -5.904578     -4.352821      4.885106
  C      -5.993106     -3.964175      3.547446
  C      -5.751461     -2.643076      3.181314
  C      -5.412750     -1.704619      4.164901
  C      -5.146546     -0.304379      3.732078
  O      -5.651468      0.214325      2.746669
  N      -4.253957      0.438340      4.523995
  C      -3.287380     -0.001645      5.328196
  C      -5.379538     -2.095846      5.510980
  C      -0.777953      8.121972      0.219692
  C      -0.936914      8.300127      1.736082
  C      -2.362209      8.106293      2.184851
  C      -3.277380      9.167687      2.164500
  C      -4.616172      8.973421      2.509676
  C      -5.071029      7.710594      2.880392
  C      -4.165799      6.642217      2.930113
  C      -4.680499      5.282915      3.271951
  O      -5.644300      4.768859      2.721163
  N      -4.019232      4.586030      4.290427
  C      -2.962623      4.994738      5.013431
  C      -2.821938      6.847142      2.586293
  C     -10.449765     -3.470082      6.671628
  C      -9.087780     -3.368492      5.972271
  C      -9.047886     -2.256902      4.956067
  C      -9.563242     -2.444553      3.665630
  C      -9.600300     -1.397816      2.742479
  C      -9.132660     -0.135046      3.095725
  C      -8.578773      0.059296      4.366451
  C      -8.039890      1.394076      4.732772
  O      -8.543409      2.449668      4.319880
  N      -6.878355      1.407332      5.455300
  C      -6.478337      2.314049      6.300208
  C      -8.538580     -0.996993      5.283813
  H      -3.762002     -5.121326      7.087748
  H      -3.363087     -3.448255      7.529814
  H      -4.014820     -4.562108      8.757557
  H      -6.210888     -4.641462      7.547067
  H      -5.794910     -2.976537      7.972983
  H      -6.093686     -5.392477      5.160165
  H      -6.255518     -4.698089      2.784908
  H      -5.837505     -2.317480      2.145182
  H      -3.034882     -1.053147      5.518135
  H      -5.216637     -1.348201      6.288823
  H       0.266841      8.270773     -0.084838
  H      -1.085949      7.113684     -0.091745
  H      -1.399816      8.844271     -0.326848
  H      -0.287367      7.581074      2.259062
  H      -0.598303      9.306858      2.024039
  H      -2.934268     10.160777      1.867667
  H      -5.311340      9.813034      2.482947
  H      -6.118449      7.541804      3.130318
  H      -2.612344      6.032735      5.094035
  H      -2.124709      6.005200      2.589489
  H     -11.251288     -3.661112      5.944509
  H     -10.691154     -2.534317      7.195424
  H     -10.454805     -4.286339      7.407334
  H      -8.857586     -4.323932      5.476024
  H      -8.301307     -3.203889      6.723298
  H      -9.943251     -3.428640      3.382465
  H     -10.001922     -1.569010      1.743115
  H      -9.155106      0.695256      2.390361
  H      -7.184102      2.729058      7.044554
  H      -8.108495     -0.827869      6.273549
  N      -2.796668      2.416370      3.242035
  N      -2.202930      2.288660      2.197016
  H      -1.370130      2.880454      2.039597
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.720796708531
  N      -2.600836      1.016812      5.843936
  Mo     -3.734551      2.502704      4.789205
  N      -5.209651      2.781561      6.336515
  C      -4.959937      3.637009      7.487668
  C      -4.086183      2.935764      8.560829
  N      -2.733234      2.685434      8.138726
  C      -2.153548      1.366327      8.230346
  C      -1.607242      0.859342      6.874592
  C      -1.833516      3.811926      8.053221
  C      -1.330446      4.083154      6.613351
  N      -2.402947      3.965990      5.657975
  H      -0.683462      1.386078      6.604449
  H      -1.358244     -0.212555      6.961598
  H      -1.328409      1.345030      8.966962
  H      -2.929043      0.669541      8.573214
  H      -0.910437      5.101018      6.554461
  H      -0.527043      3.385827      6.345514
  H      -2.357495      4.707195      8.414438
  H      -0.954760      3.656526      8.704130
  H      -5.911804      3.933502      7.956601
  H      -4.455937      4.560265      7.171962
  H      -4.557355      1.983348      8.834164
  H      -4.109193      3.589988      9.453211
  C      -4.109883     -4.303118      7.614588
  C      -5.527317     -3.869909      7.219926
  C      -5.603129     -3.434132      5.779946
  C      -5.877487     -4.345932      4.752997
  C      -5.944140     -3.930104      3.423039
  C      -5.694830     -2.603000      3.088980
  C      -5.368282     -1.685771      4.096527
  C      -5.085923     -0.281835      3.694121
  O      -5.561775      0.257117      2.703462
  N      -4.210626      0.441984      4.516740
  C      -3.255366     -0.003382      5.328079
  C      -5.359491     -2.103241      5.433904
  C      -0.773917      8.137757      0.253081
  C      -0.965361      8.339027      1.761528
  C      -2.392117      8.112117      2.187708
  C      -3.335693      9.146135      2.133187
  C      -4.674347      8.919464      2.455453
  C      -5.100182      7.650235      2.835852
  C      -4.166256      6.609529      2.920866
  C      -4.649211      5.244222      3.275340
  O      -5.598317      4.695687      2.728592
  N      -3.978978      4.572160      4.299596
  C      -2.936580      4.988923      5.034344
  C      -2.822992      6.847025      2.599895
  C     -10.495335     -3.318207      6.826134
  C      -9.126230     -3.288314      6.136424
  C      -9.051071     -2.235297      5.062630
  C      -9.558033     -2.482328      3.779857
  C      -9.573586     -1.484749      2.804788
  C      -9.096885     -0.210825      3.098700
  C      -8.547106      0.040642      4.360340
  C      -8.007073      1.389984      4.665511
  O      -8.522408      2.429961      4.230941
  N      -6.828838      1.435934      5.362231
  C      -6.470811      2.333696      6.232321
  C      -8.521355     -0.969616      5.328007
  H      -3.766738     -5.141395      6.993347
  H      -3.398300     -3.474971      7.478747
  H      -4.070996     -4.618656      8.665481
  H      -6.233114     -4.694493      7.396633
  H      -5.845771     -3.037481      7.866536
  H      -6.073141     -5.389899      5.003727
  H      -6.195960     -4.647379      2.642038
  H      -5.766660     -2.255345      2.059305
  H      -3.012004     -1.056449      5.523174
  H      -5.209412     -1.373441      6.230787
  H       0.270986      8.311811     -0.035218
  H      -1.046711      7.115995     -0.045519
  H      -1.405971      8.830982     -0.317925
  H      -0.304428      7.651011      2.310847
  H      -0.659796      9.359401      2.037245
  H      -3.015171     10.143451      1.827416
  H      -5.391467      9.738519      2.403106
  H      -6.146803      7.454948      3.067272
  H      -2.591947      6.028786      5.117062
  H      -2.102334      6.026338      2.629165
  H     -11.295204     -3.528808      6.103383
  H     -10.718373     -2.350442      7.296105
  H     -10.526802     -4.092715      7.604281
  H      -8.914111     -4.274623      5.696748
  H      -8.341710     -3.105031      6.884487
  H      -9.950843     -3.473383      3.544759
  H      -9.970402     -1.701764      1.812898
  H      -9.109522      0.584242      2.353860
  H      -7.202566      2.750349      6.949157
  H      -8.096957     -0.756978      6.311219
  N      -2.749548      2.414252      3.242027
  N      -2.173517      2.272922      2.187029
  H      -1.332772      2.850937      2.028572
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.723111506968
  N      -2.576630      1.003112      5.869595
  Mo     -3.708542      2.488193      4.811297
  N      -5.190798      2.786212      6.352170
  C      -4.943010      3.626856      7.510562
  C      -4.078482      2.917290      8.586230
  N      -2.719968      2.672173      8.184065
  C      -2.142821      1.352560      8.260742
  C      -1.591316      0.847685      6.907798
  C      -1.828723      3.802267      8.087573
  C      -1.319888      4.072786      6.649834
  N      -2.383571      3.955348      5.685481
  H      -0.665496      1.373593      6.641548
  H      -1.340051     -0.223798      7.000309
  H      -1.320061      1.322891      9.000648
  H      -2.921836      0.656157      8.597514
  H      -0.897133      5.090175      6.597386
  H      -0.513933      3.375598      6.388041
  H      -2.360960      4.695423      8.442964
  H      -0.949554      3.658851      8.741694
  H      -5.894553      3.926757      7.978727
  H      -4.430990      4.550828      7.207914
  H      -4.551499      1.962964      8.850320
  H      -4.114465      3.567962      9.481509
  C      -4.127398     -4.325035      7.592394
  C      -5.545850     -3.899225      7.192873
  C      -5.615858     -3.447358      5.757569
  C      -5.896236     -4.345748      4.720268
  C      -5.955600     -3.914847      3.393774
  C      -5.692194     -2.586456      3.074869
  C      -5.360042     -1.682758      4.093743
  C      -5.059279     -0.278611      3.708361
  O      -5.515238      0.273147      2.715203
  N      -4.191383      0.431462      4.547637
  C      -3.236974     -0.016166      5.358235
  C      -5.360144     -2.114601      5.426771
  C      -0.792888      8.113898      0.269501
  C      -1.017044      8.351042      1.768117
  C      -2.445006      8.095799      2.174586
  C      -3.415836      9.101790      2.078826
  C      -4.754322      8.845134      2.382125
  C      -5.151970      7.572919      2.783748
  C      -4.190648      6.560924      2.910304
  C      -4.640090      5.192858      3.290382
  O      -5.577421      4.609149      2.757520
  N      -3.953571      4.550069      4.318729
  C      -2.916427      4.975253      5.053922
  C      -2.848370      6.828477      2.607614
  C     -10.432072     -3.262994      6.833525
  C      -9.072599     -3.228704      6.125105
  C      -9.017570     -2.175424      5.049776
  C      -9.544187     -2.425094      3.775060
  C      -9.583635     -1.426308      2.801023
  C      -9.112519     -0.148446      3.089023
  C      -8.541848      0.105736      4.341308
  C      -8.009105      1.459736      4.639864
  O      -8.548468      2.496942      4.232587
  N      -6.801863      1.512624      5.293881
  C      -6.461756      2.377575      6.202663
  C      -8.489817     -0.906647      5.306738
  H      -3.772535     -5.153396      6.963812
  H      -3.421070     -3.489171      7.471314
  H      -4.093331     -4.652433      8.640229
  H      -6.246985     -4.731145      7.355199
  H      -5.876262     -3.077455      7.847784
  H      -6.100686     -5.391123      4.959658
  H      -6.211421     -4.621733      2.604115
  H      -5.756447     -2.226639      2.048489
  H      -3.001414     -1.069846      5.560621
  H      -5.205922     -1.396000      6.233306
  H       0.252260      8.309272     -0.005522
  H      -1.032306      7.076673     -0.005427
  H      -1.433438      8.773487     -0.331778
  H      -0.347190      7.697439      2.348457
  H      -0.743806      9.386650      2.021393
  H      -3.117238     10.100824      1.755447
  H      -5.492665      9.642950      2.298332
  H      -6.197106      7.352708      3.000634
  H      -2.572751      6.016295      5.129913
  H      -2.105729      6.028985      2.667491
  H     -11.241396     -3.476744      6.121781
  H     -10.652382     -2.295589      7.306290
  H     -10.450136     -4.037659      7.612518
  H      -8.862083     -4.214930      5.683503
  H      -8.277901     -3.043066      6.862698
  H      -9.934084     -3.419045      3.545469
  H      -9.995259     -1.645592      1.815268
  H      -9.146230      0.648304      2.346220
  H      -7.207742      2.800445      6.899722
  H      -8.048384     -0.693374      6.282692
  N      -2.735794      2.388797      3.260468
  N      -2.192028      2.228439      2.194644
  H      -1.335301      2.785998      2.024167
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.725362878587
  N      -2.544914      0.981475      5.900578
  Mo     -3.684713      2.465057      4.844915
  N      -5.157493      2.780364      6.389060
  C      -4.910685      3.603591      7.556619
  C      -4.048939      2.885622      8.629470
  N      -2.686755      2.648967      8.233954
  C      -2.107389      1.330236      8.294870
  C      -1.559810      0.829064      6.939680
  C      -1.805603      3.785111      8.124013
  C      -1.302425      4.058183      6.683923
  N      -2.364083      3.939215      5.717079
  H      -0.635673      1.357403      6.669687
  H      -1.304032     -0.241517      7.036468
  H      -1.280533      1.294571      9.031062
  H      -2.884605      0.631077      8.632063
  H      -0.879856      5.076154      6.637459
  H      -0.495058      3.362015      6.420941
  H      -2.343795      4.675448      8.479357
  H      -0.920171      3.653862      8.773370
  H      -5.861809      3.901786      8.027680
  H      -4.394556      4.530255      7.267163
  H      -4.520666      1.927743      8.884462
  H      -4.092986      3.529919      9.529683
  C      -4.129895     -4.350481      7.615078
  C      -5.547344     -3.919097      7.214137
  C      -5.614280     -3.466546      5.778665
  C      -5.913069     -4.359543      4.740967
  C      -5.970585     -3.925287      3.413713
  C      -5.689740     -2.599323      3.095791
  C      -5.342343     -1.701640      4.115809
  C      -5.027655     -0.298435      3.737803
  O      -5.471236      0.257602      2.741535
  N      -4.170210      0.406231      4.590324
  C      -3.211403     -0.039548      5.398436
  C      -5.340379     -2.137153      5.448633
  C      -0.850718      8.086160      0.264785
  C      -1.098328      8.365925      1.753312
  C      -2.523221      8.079790      2.152611
  C      -3.523840      9.053135      2.020284
  C      -4.858672      8.762634      2.315523
  C      -5.222126      7.488497      2.745119
  C      -4.231065      6.509673      2.908473
  C      -4.640518      5.138618      3.318131
  O      -5.567891      4.521011      2.803421
  N      -3.934727      4.525510      4.347854
  C      -2.900050      4.957896      5.081844
  C      -2.892968      6.811290      2.613337
  C     -10.384562     -3.194007      6.774304
  C      -9.036533     -3.158762      6.042161
  C      -8.994756     -2.089128      4.980888
  C      -9.543929     -2.319238      3.711020
  C      -9.596594     -1.305784      2.750848
  C      -9.117293     -0.032565      3.049541
  C      -8.524333      0.202611      4.296351
  C      -7.986831      1.553065      4.606558
  O      -8.544807      2.594724      4.243783
  N      -6.755581      1.594229      5.230115
  C      -6.435457      2.411657      6.189503
  C      -8.457766     -0.825038      5.246653
  H      -3.777775     -5.180285      6.985607
  H      -3.419408     -3.516351      7.495611
  H      -4.098587     -4.678942      8.663562
  H      -6.253361     -4.748123      7.373785
  H      -5.875589     -3.096518      7.870100
  H      -6.131949     -5.402895      4.980265
  H      -6.239898     -4.627417      2.623279
  H      -5.752736     -2.235510      2.070113
  H      -2.978793     -1.093101      5.606005
  H      -5.172850     -1.422392      6.256712
  H       0.191803      8.303893     -0.006740
  H      -1.056348      7.032634      0.023159
  H      -1.504830      8.706177     -0.364628
  H      -0.415477      7.751226      2.361294
  H      -0.859112      9.417520      1.975283
  H      -3.252182     10.053080      1.673994
  H      -5.620620      9.535327      2.203109
  H      -6.262830      7.240053      2.955949
  H      -2.557494      5.999949      5.152188
  H      -2.127113      6.035612      2.698395
  H     -11.208037     -3.390804      6.072881
  H     -10.589025     -2.231616      7.265661
  H     -10.394838     -3.981053      7.542125
  H      -8.841265     -4.140016      5.581527
  H      -8.226853     -2.990290      6.768958
  H      -9.940082     -3.309739      3.473490
  H     -10.024688     -1.509967      1.768120
  H      -9.162965      0.775889      2.319470
  H      -7.198409      2.834613      6.866628
  H      -7.997310     -0.627887      6.217990
  N      -2.724163      2.352160      3.282477
  N      -2.217742      2.177946      2.204706
  H      -1.346487      2.716862      2.018511
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.727545290919
  N      -2.515134      0.952907      5.921385
  Mo     -3.671215      2.436930      4.879352
  N      -5.109023      2.772049      6.440778
  C      -4.859540      3.574463      7.619378
  C      -3.993045      2.844950      8.680322
  N      -2.631450      2.616010      8.274901
  C      -2.049858      1.297701      8.315913
  C      -1.520089      0.801667      6.951876
  C      -1.759362      3.757219      8.145937
  C      -1.276765      4.033655      6.697921
  N      -2.346445      3.916076      5.738746
  H      -0.600258      1.332326      6.669970
  H      -1.261177     -0.268693      7.048058
  H      -1.211509      1.255416      9.039537
  H      -2.821582      0.595538      8.660965
  H      -0.854539      5.051963      6.653658
  H      -0.471920      3.337797      6.424376
  H      -2.297295      4.645356      8.508451
  H      -0.861336      3.635054      8.780401
  H      -5.808898      3.867082      8.098191
  H      -4.342550      4.505364      7.342834
  H      -4.461278      1.882869      8.927147
  H      -4.035547      3.479302      9.588052
  C      -4.178128     -4.344930      7.689824
  C      -5.591774     -3.928751      7.256558
  C      -5.633602     -3.488804      5.815946
  C      -5.922110     -4.387030      4.778839
  C      -5.959335     -3.959221      3.447232
  C      -5.669271     -2.635251      3.125467
  C      -5.331731     -1.733604      4.145631
  C      -5.008461     -0.330779      3.770530
  O      -5.434842      0.220371      2.764830
  N      -4.160312      0.373664      4.634244
  C      -3.190998     -0.070106      5.433366
  C      -5.348283     -2.163034      5.481414
  C      -0.934936      8.062488      0.263311
  C      -1.204003      8.381368      1.741519
  C      -2.623733      8.063427      2.137852
  C      -3.653186      9.002584      1.974951
  C      -4.982176      8.677450      2.266604
  C      -5.310548      7.402364      2.722849
  C      -4.290805      6.457996      2.916693
  C      -4.658736      5.084792      3.354849
  O      -5.577265      4.435703      2.860742
  N      -3.927823      4.498848      4.380674
  C      -2.889394      4.936043      5.106701
  C      -2.958943      6.794566      2.625123
  C     -10.342615     -3.102145      6.684256
  C      -8.999101     -3.075785      5.940938
  C      -8.951642     -1.991165      4.893710
  C      -9.510144     -2.199053      3.623087
  C      -9.559609     -1.171138      2.676174
  C      -9.069715      0.094992      2.990524
  C      -8.468257      0.308537      4.238397
  C      -7.929186      1.654446      4.569812
  O      -8.498269      2.698994      4.244295
  N      -6.680147      1.680723      5.177734
  C      -6.390401      2.443262      6.190936
  C      -8.402130     -0.734630      5.173680
  H      -3.807018     -5.177517      7.073852
  H      -3.471828     -3.504726      7.577617
  H      -4.165286     -4.664501      8.742315
  H      -6.296023     -4.761646      7.407313
  H      -5.939442     -3.103058      7.899308
  H      -6.149554     -5.428683      5.021367
  H      -6.220997     -4.664917      2.656388
  H      -5.716067     -2.275613      2.096878
  H      -2.958016     -1.123475      5.641942
  H      -5.189350     -1.444271      6.288332
  H       0.103646      8.302718     -0.007590
  H      -1.107313      6.995144      0.055170
  H      -1.602624      8.642659     -0.390583
  H      -0.508272      7.805145      2.372940
  H      -0.999008      9.446593      1.932507
  H      -3.409343     10.002882      1.607070
  H      -5.767044      9.423904      2.130153
  H      -6.345128      7.125425      2.931654
  H      -2.546215      5.978384      5.171431
  H      -2.170491      6.043772      2.731753
  H     -11.174708     -3.276291      5.985885
  H     -10.528396     -2.143390      7.191487
  H     -10.358453     -3.900818      7.441069
  H      -8.822663     -4.053066      5.463504
  H      -8.180441     -2.929982      6.663745
  H      -9.915482     -3.183812      3.373739
  H      -9.994352     -1.358077      1.692187
  H      -9.115832      0.915299      2.273100
  H      -7.171996      2.857218      6.851101
  H      -7.933703     -0.555287      6.145398
  N      -2.736690      2.310236      3.298574
  N      -2.278447      2.128710      2.203340
  H      -1.396302      2.645166      1.990064
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.730021585257
  N      -2.487916      0.918088      5.924620
  Mo     -3.663798      2.402443      4.899833
  N      -5.056744      2.753042      6.481065
  C      -4.813479      3.531370      7.674195
  C      -3.943124      2.787621      8.720512
  N      -2.582472      2.570194      8.301027
  C      -1.995501      1.253541      8.320688
  C      -1.482398      0.768049      6.946088
  C      -1.721505      3.718382      8.158032
  C      -1.261960      4.003207      6.702279
  N      -2.340026      3.887397      5.750979
  H      -0.568906      1.304911      6.654611
  H      -1.218232     -0.301695      7.037215
  H      -1.145745      1.205562      9.031004
  H      -2.759289      0.545357      8.671795
  H      -0.843368      5.023133      6.661874
  H      -0.458654      3.310572      6.415294
  H      -2.259652      4.602232      8.531060
  H      -0.810755      3.604208      8.775924
  H      -5.764429      3.813015      8.156937
  H      -4.297912      4.468740      7.415004
  H      -4.405535      1.819273      8.954057
  H      -3.984154      3.406756      9.638838
  C      -4.219406     -4.330395      7.776687
  C      -5.622870     -3.912561      7.310132
  C      -5.637340     -3.503894      5.859926
  C      -5.926767     -4.416585      4.834931
  C      -5.944868     -4.010527      3.495135
  C      -5.640483     -2.694024      3.153915
  C      -5.305194     -1.779573      4.162992
  C      -4.978100     -0.380164      3.778638
  O      -5.396120      0.159978      2.764723
  N      -4.145989      0.331582      4.655010
  C      -3.166963     -0.108237      5.446277
  C      -5.331970     -2.188441      5.505280
  C      -1.018206      8.064511      0.284398
  C      -1.312933      8.408740      1.753248
  C      -2.727098      8.055952      2.141902
  C      -3.782900      8.961342      1.954869
  C      -5.105099      8.600211      2.238711
  C      -5.400246      7.322501      2.710875
  C      -4.354538      6.411681      2.928784
  C      -4.683436      5.034545      3.383699
  O      -5.590663      4.359796      2.901067
  N      -3.931672      4.469287      4.405007
  C      -2.891320      4.909985      5.126375
  C      -3.029659      6.784579      2.645083
  C     -10.335090     -2.958566      6.618262
  C      -8.991154     -2.972712      5.873323
  C      -8.914821     -1.891363      4.822605
  C      -9.475208     -2.091752      3.551074
  C      -9.501705     -1.065887      2.599649
  C      -8.988789      0.192070      2.910996
  C      -8.385284      0.398226      4.159999
  C      -7.835655      1.740467      4.494885
  O      -8.409680      2.785400      4.194240
  N      -6.577157      1.753042      5.107384
  C      -6.334293      2.459615      6.173267
  C      -8.339358     -0.644680      5.098724
  H      -3.845798     -5.179510      7.184608
  H      -3.504450     -3.497489      7.657975
  H      -4.226728     -4.626908      8.836463
  H      -6.339031     -4.734707      7.464376
  H      -5.974169     -3.069829      7.928679
  H      -6.169756     -5.451550      5.092758
  H      -6.206264     -4.726801      2.713157
  H      -5.675509     -2.349215      2.119429
  H      -2.929102     -1.161311      5.652067
  H      -5.172599     -1.456949      6.301224
  H       0.016055      8.329227      0.018013
  H      -1.156871      6.987353      0.101279
  H      -1.696479      8.609358     -0.389334
  H      -0.607235      7.866126      2.403438
  H      -1.142978      9.483952      1.921996
  H      -3.565447      9.963349      1.573940
  H      -5.910967      9.320737      2.083313
  H      -6.428071      7.016491      2.914360
  H      -2.549972      5.952876      5.191333
  H      -2.220421      6.058439      2.768568
  H     -11.172424     -3.108319      5.919846
  H     -10.491205     -1.993692      7.124844
  H     -10.374020     -3.756120      7.376075
  H      -8.845443     -3.955186      5.395738
  H      -8.167555     -2.851880      6.596008
  H      -9.900123     -3.069344      3.304115
  H      -9.938033     -1.247204      1.614901
  H      -9.020554      1.011933      2.191895
  H      -7.141446      2.855360      6.812543
  H      -7.869739     -0.471405      6.071334
  N      -2.752858      2.269950      3.299750
  N      -2.342071      2.094281      2.185984
  H      -1.455418      2.592760      1.944774
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.732423198824
  N      -2.463653      0.881517      5.921559
  Mo     -3.657821      2.367807      4.914911
  N      -5.005127      2.731595      6.513682
  C      -4.771761      3.484335      7.722369
  C      -3.900455      2.724727      8.754928
  N      -2.540072      2.518852      8.323214
  C      -1.948166      1.203817      8.320613
  C      -1.449515      0.731125      6.935564
  C      -1.689977      3.674146      8.169728
  C      -1.251648      3.969591      6.707602
  N      -2.336824      3.857302      5.762546
  H      -0.542069      1.274828      6.637087
  H      -1.180500     -0.338190      7.020304
  H      -1.088289      1.148907      9.018637
  H      -2.704465      0.488978      8.675219
  H      -0.836522      4.991106      6.673505
  H      -0.449805      3.280573      6.407053
  H      -2.228405      4.553272      8.553867
  H      -0.767693      3.567000      8.771862
  H      -5.725809      3.754313      8.206188
  H      -4.256781      4.428082      7.483257
  H      -4.358094      1.750249      8.972550
  H      -3.941304      3.326880      9.684547
  C      -4.275205     -4.307442      7.857402
  C      -5.665168     -3.885093      7.352824
  C      -5.647288     -3.512782      5.893051
  C      -5.938734     -4.441118      4.881793
  C      -5.934249     -4.060013      3.533487
  C      -5.611718     -2.752882      3.170781
  C      -5.277805     -1.824776      4.167298
  C      -4.944459     -0.429735      3.772965
  O      -5.352096      0.099275      2.750373
  N      -4.131799      0.288979      4.665352
  C      -3.144568     -0.147688      5.450117
  C      -5.317006     -2.210248      5.516378
  C      -1.098214      8.072573      0.315929
  C      -1.423321      8.439904      1.774131
  C      -2.831636      8.051258      2.151798
  C      -3.912738      8.921246      1.939652
  C      -5.227384      8.522725      2.212760
  C      -5.489607      7.242654      2.698748
  C      -4.418979      6.367013      2.941513
  C      -4.707932      4.986209      3.410571
  O      -5.601994      4.286214      2.937147
  N      -3.936456      4.441047      4.427178
  C      -2.895364      4.883932      5.146675
  C      -3.101969      6.777708      2.668763
  C     -10.320529     -2.798276      6.577529
  C      -8.976027     -2.862215      5.833935
  C      -8.866787     -1.794288      4.770439
  C      -9.426037     -1.998014      3.498361
  C      -9.426063     -0.983403      2.533132
  C      -8.890033      0.268266      2.831554
  C      -8.287433      0.477808      4.081393
  C      -7.728250      1.819485      4.409381
  O      -8.308258      2.861175      4.125697
  N      -6.461981      1.824209      5.031498
  C      -6.274584      2.474475      6.144629
  C      -8.264837     -0.556119      5.032968
  H      -3.901594     -5.175860      7.293229
  H      -3.548107     -3.485056      7.731575
  H      -4.306260     -4.577053      8.924475
  H      -6.396989     -4.692799      7.510492
  H      -6.017689     -3.022502      7.943037
  H      -6.201139     -5.467587      5.156363
  H      -6.196437     -4.787608      2.761599
  H      -5.633201     -2.424856      2.130076
  H      -2.901931     -1.200768      5.651675
  H      -5.156226     -1.464766      6.299714
  H      -0.068385      8.362235      0.056355
  H      -1.202427      6.987169      0.157608
  H      -1.784199      8.581618     -0.378390
  H      -0.710381      7.931007      2.443754
  H      -1.289398      9.523456      1.921401
  H      -3.721449      9.924737      1.547257
  H      -6.053471      9.216031      2.037683
  H      -6.509922      6.906524      2.894635
  H      -2.555968      5.927203      5.214736
  H      -2.272609      6.077372      2.809700
  H     -11.161360     -2.927579      5.878489
  H     -10.445512     -1.823581      7.074944
  H     -10.385684     -3.587434      7.343028
  H      -8.862668     -3.853211      5.364791
  H      -8.149343     -2.762356      6.557247
  H      -9.870851     -2.969798      3.261435
  H      -9.861637     -1.167538      1.548111
  H      -8.905149      1.080995      2.103432
  H      -7.109461      2.852763      6.757283
  H      -7.796533     -0.380477      6.006196
  N      -2.767763      2.231803      3.296980
  N      -2.404567      2.064531      2.166515
  H      -1.514690      2.544830      1.897034
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.734363280882
  N      -2.439735      0.845076      5.914135
  Mo     -3.650554      2.332170      4.923040
  N      -4.959534      2.705092      6.533029
  C      -4.740191      3.435782      7.755227
  C      -3.870592      2.662812      8.778091
  N      -2.508369      2.469279      8.339714
  C      -1.910765      1.156303      8.317631
  C      -1.420549      0.696033      6.924371
  C      -1.668956      3.632118      8.179536
  C      -1.246261      3.937327      6.712708
  N      -2.335301      3.827540      5.770246
  H      -0.519042      1.247821      6.621944
  H      -1.145613     -0.372285      7.004525
  H      -1.043646      1.095299      9.006572
  H      -2.660306      0.434246      8.672750
  H      -0.834423      4.960312      6.685873
  H      -0.445068      3.251583      6.402052
  H      -2.209283      4.506532      8.572129
  H      -0.737850      3.532768      8.769547
  H      -5.698859      3.694678      8.236536
  H      -4.225725      4.385029      7.535201
  H      -4.323320      1.682287      8.979067
  H      -3.915436      3.248693      9.717827
  C      -4.309681     -4.285111      7.929514
  C      -5.688327     -3.855171      7.397903
  C      -5.649227     -3.521097      5.929405
  C      -5.953676     -4.464299      4.934851
  C      -5.934193     -4.109767      3.578346
  C      -5.591510     -2.814081      3.191070
  C      -5.251175     -1.872151      4.171784
  C      -4.911596     -0.482049      3.764739
  O      -5.310733      0.034780      2.733775
  N      -4.117219      0.244656      4.670178
  C      -3.121560     -0.187670      5.449627
  C      -5.293739     -2.233406      5.527801
  C      -1.167561      8.098853      0.358281
  C      -1.525471      8.478567      1.807136
  C      -2.927705      8.052864      2.169199
  C      -4.032139      8.887527      1.933703
  C      -5.338593      8.449960      2.190462
  C      -5.569237      7.165953      2.683026
  C      -4.475715      6.325577      2.949578
  C      -4.725586      4.940193      3.426300
  O      -5.603587      4.217552      2.955058
  N      -3.939021      4.413074      4.440427
  C      -2.899387      4.857958      5.161132
  C      -3.167265      6.775576      2.693220
  C     -10.308501     -2.629385      6.553282
  C      -8.970852     -2.755397      5.802837
  C      -8.827936     -1.705508      4.723506
  C      -9.395403     -1.911718      3.454913
  C      -9.369118     -0.911260      2.474045
  C      -8.799730      0.330210      2.753543
  C      -8.189526      0.542358      4.000275
  C      -7.616384      1.883083      4.315591
  O      -8.202644      2.920655      4.047244
  N      -6.344253      1.882281      4.951600
  C      -6.216752      2.479129      6.104063
  C      -8.190808     -0.479921      4.966650
  H      -3.944216     -5.173829      7.391473
  H      -3.568914     -3.476200      7.790360
  H      -4.356397     -4.526258      9.003355
  H      -6.436766     -4.645608      7.564938
  H      -6.033686     -2.971752      7.961285
  H      -6.236204     -5.480726      5.228291
  H      -6.204047     -4.848390      2.819019
  H      -5.603512     -2.504596      2.144177
  H      -2.874678     -1.240533      5.648422
  H      -5.124679     -1.474024      6.296520
  H      -0.142081      8.413557      0.108818
  H      -1.239033      7.007931      0.217642
  H      -1.857965      8.577576     -0.353646
  H      -0.808273      7.998140      2.493336
  H      -1.426450      9.567863      1.939829
  H      -3.866067      9.893640      1.535196
  H      -6.183379      9.115988      1.996949
  H      -6.581391      6.798588      2.867015
  H      -2.562006      5.901574      5.232900
  H      -2.319188      6.101052      2.850370
  H     -11.157478     -2.732901      5.859120
  H     -10.390898     -1.644194      7.039813
  H     -10.400771     -3.406763      7.328685
  H      -8.901302     -3.755389      5.343924
  H      -8.136425     -2.681209      6.521051
  H      -9.867869     -2.874487      3.232966
  H      -9.811675     -1.097174      1.492052
  H      -8.798765      1.134295      2.015356
  H      -7.079810      2.845035      6.683473
  H      -7.717770     -0.302478      5.937681
  N      -2.777239      2.190906      3.288905
  N      -2.458358      2.030241      2.145029
  H      -1.561790      2.485134      1.850335
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.735230489843
  N      -2.419927      0.824657      5.901229
  Mo     -3.640593      2.309326      4.915929
  N      -4.933906      2.682811      6.529002
  C      -4.727518      3.405248      7.757036
  C      -3.859489      2.628342      8.777272
  N      -2.494831      2.444086      8.338750
  C      -1.891761      1.133269      8.308810
  C      -1.400803      0.679799      6.912806
  C      -1.662519      3.612237      8.177594
  C      -1.244846      3.922100      6.709056
  N      -2.333356      3.811185      5.765137
  H      -0.503272      1.238295      6.610868
  H      -1.120313     -0.387068      6.991812
  H      -1.022766      1.071003      8.995329
  H      -2.637170      0.406049      8.662238
  H      -0.836374      4.946453      6.686044
  H      -0.442466      3.238902      6.395726
  H      -2.206125      4.483435      8.572752
  H      -0.728355      3.518812      8.763653
  H      -5.690574      3.656417      8.233924
  H      -4.215559      4.358089      7.546074
  H      -4.307248      1.643528      8.968358
  H      -3.910359      3.205494      9.721932
  C      -4.381416     -4.266704      7.983251
  C      -5.741461     -3.825157      7.413426
  C      -5.666462     -3.521662      5.939842
  C      -5.971080     -4.475970      4.955663
  C      -5.922951     -4.143862      3.593973
  C      -5.558165     -2.858703      3.191344
  C      -5.222996     -1.905617      4.162557
  C      -4.876107     -0.519873      3.746077
  O      -5.265120     -0.012502      2.707037
  N      -4.098851      0.215171      4.661315
  C      -3.100221     -0.211650      5.441589
  C      -5.284242     -2.246973      5.522986
  C      -1.202296      8.152557      0.390263
  C      -1.575937      8.519790      1.839181
  C      -2.973306      8.068625      2.189763
  C      -4.090586      8.884657      1.949557
  C      -5.391092      8.421901      2.192497
  C      -5.603071      7.131431      2.676348
  C      -4.497142      6.309454      2.949051
  C      -4.726345      4.917758      3.418364
  O      -5.594333      4.188032      2.939573
  N      -3.936589      4.395637      4.433653
  C      -2.900472      4.842462      5.158509
  C      -3.194593      6.784520      2.705987
  C     -10.281489     -2.535966      6.577217
  C      -8.957366     -2.705519      5.810457
  C      -8.803389     -1.672269      4.715654
  C      -9.388053     -1.884356      3.455773
  C      -9.353413     -0.897746      2.460899
  C      -8.758092      0.336403      2.717340
  C      -8.132183      0.554652      3.955530
  C      -7.545725      1.894956      4.251453
  O      -8.132240      2.930080      3.983899
  N      -6.272605      1.893226      4.899548
  C      -6.181458      2.466812      6.068268
  C      -8.141862     -0.454883      4.935864
  H      -4.020300     -5.172288      7.470859
  H      -3.624672     -3.472642      7.843481
  H      -4.454706     -4.484865      9.060655
  H      -6.507831     -4.598515      7.578338
  H      -6.083605     -2.924561      7.950991
  H      -6.275017     -5.482945      5.260584
  H      -6.191277     -4.890770      2.842075
  H      -5.549885     -2.565378      2.139685
  H      -2.849622     -1.263770      5.640380
  H      -5.118191     -1.476650      6.281557
  H      -0.180022      8.483979      0.148941
  H      -1.256314      7.061268      0.245017
  H      -1.895636      8.624049     -0.323769
  H      -0.855597      8.046534      2.527058
  H      -1.496228      9.610027      1.977007
  H      -3.939512      9.895707      1.557286
  H      -6.246241      9.073506      1.994809
  H      -6.609794      6.744374      2.850046
  H      -2.565821      5.886622      5.233609
  H      -2.336136      6.123808      2.865744
  H     -11.141806     -2.624688      5.894908
  H     -10.331014     -1.543331      7.053231
  H     -10.383771     -3.301921      7.362821
  H      -8.921345     -3.711978      5.361885
  H      -8.111494     -2.645682      6.516871
  H      -9.880952     -2.840974      3.251887
  H      -9.809559     -1.088207      1.485934
  H      -8.752151      1.131231      1.969156
  H      -7.061286      2.825756      6.626134
  H      -7.657081     -0.272739      5.900295
  N      -2.772839      2.164884      3.273918
  N      -2.474544      2.008326      2.123586
  H      -1.567178      2.434969      1.820436
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.735868962087
  N      -2.403186      0.812065      5.897040
  Mo     -3.628764      2.292486      4.910678
  N      -4.922515      2.670301      6.519670
  C      -4.724383      3.390436      7.748867
  C      -3.860939      2.613031      8.772397
  N      -2.492002      2.435010      8.342982
  C      -1.885373      1.125886      8.309050
  C      -1.388533      0.674095      6.914239
  C      -1.665918      3.607134      8.178704
  C      -1.245435      3.915915      6.709888
  N      -2.329214      3.801944      5.760540
  H      -0.493194      1.237087      6.614156
  H      -1.102594     -0.390882      6.997295
  H      -1.017436      1.062859      8.996972
  H      -2.629343      0.395832      8.659821
  H      -0.837843      4.940650      6.688911
  H      -0.441346      3.232940      6.400441
  H      -2.214781      4.476605      8.570375
  H      -0.731766      3.521877      8.766089
  H      -5.690150      3.640763      8.221038
  H      -4.211188      4.343697      7.542396
  H      -4.305866      1.625746      8.957276
  H      -3.921408      3.186788      9.718499
  C      -4.363284     -4.288431      7.988417
  C      -5.721842     -3.835446      7.423820
  C      -5.652278     -3.537726      5.948641
  C      -5.979189     -4.489258      4.968971
  C      -5.933589     -4.161509      3.606108
  C      -5.554639     -2.882317      3.197600
  C      -5.205089     -1.929688      4.164145
  C      -4.852820     -0.545787      3.744142
  O      -5.235612     -0.042335      2.700760
  N      -4.086629      0.194438      4.664540
  C      -3.085634     -0.227051      5.446474
  C      -5.257091     -2.268838      5.525777
  C      -1.214031      8.197300      0.430387
  C      -1.611089      8.552090      1.876574
  C      -3.005612      8.077367      2.206516
  C      -4.133520      8.874333      1.952426
  C      -5.429103      8.387189      2.173604
  C      -5.625322      7.091435      2.649859
  C      -4.509050      6.288865      2.937572
  C      -4.719271      4.893094      3.402738
  O      -5.573933      4.152973      2.916062
  N      -3.927615      4.380009      4.421214
  C      -2.896713      4.831379      5.149563
  C      -3.211838      6.788042      2.715566
  C     -10.301773     -2.444435      6.591764
  C      -8.983123     -2.655337      5.825334
  C      -8.808149     -1.640695      4.716134
  C      -9.398613     -1.858587      3.459958
  C      -9.350630     -0.884659      2.453202
  C      -8.734825      0.342500      2.693694
  C      -8.103997      0.566339      3.928626
  C      -7.511271      1.907009      4.211226
  O      -8.095045      2.939230      3.932592
  N      -6.232559      1.911346      4.857828
  C      -6.164086      2.469272      6.035986
  C      -8.126680     -0.431468      4.920707
  H      -4.014139     -5.199678      7.477730
  H      -3.599594     -3.502493      7.841705
  H      -4.433243     -4.501561      9.067089
  H      -6.495372     -4.600234      7.594712
  H      -6.052346     -2.929566      7.959811
  H      -6.294701     -5.491326      5.278354
  H      -6.215390     -4.907012      2.857736
  H      -5.545372     -2.593079      2.144815
  H      -2.835980     -1.278315      5.651187
  H      -5.077011     -1.498845      6.281405
  H      -0.193418      8.543786      0.203497
  H      -1.251492      7.105941      0.279621
  H      -1.904938      8.662909     -0.289867
  H      -0.892523      8.085431      2.570742
  H      -1.549590      9.642739      2.020313
  H      -3.994926      9.889313      1.565658
  H      -6.292744      9.024020      1.964897
  H      -6.627162      6.685200      2.807304
  H      -2.563868      5.876242      5.222791
  H      -2.344359      6.141802      2.885294
  H     -11.164831     -2.521648      5.911490
  H     -10.326761     -1.444576      7.054444
  H     -10.420964     -3.197213      7.387689
  H      -8.972352     -3.668279      5.390097
  H      -8.134974     -2.605775      6.529562
  H      -9.908303     -2.809080      3.269142
  H      -9.812097     -1.079081      1.481532
  H      -8.720610      1.129422      1.937300
  H      -7.052283      2.836815      6.574331
  H      -7.639086     -0.244959      5.882882
  N      -2.765376      2.137931      3.264744
  N      -2.482726      1.974516      2.111074
  H      -1.557017      2.358062      1.805518
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.736444782671
  N      -2.397110      0.799205      5.877077
  Mo     -3.629253      2.276705      4.893544
  N      -4.913344      2.656308      6.504208
  C      -4.725700      3.375124      7.734962
  C      -3.862927      2.597432      8.757948
  N      -2.492330      2.424711      8.329630
  C      -1.882731      1.116618      8.292460
  C      -1.383923      0.666860      6.897061
  C      -1.670492      3.599569      8.163337
  C      -1.251742      3.907490      6.693160
  N      -2.334278      3.791731      5.741988
  H      -0.491483      1.234469      6.597501
  H      -1.093620     -0.396703      6.981288
  H      -1.014268      1.053170      8.979620
  H      -2.624471      0.383982      8.642420
  H      -0.845210      4.932586      6.672182
  H      -0.447604      3.224411      6.384449
  H      -2.221504      4.467895      8.554235
  H      -0.735074      3.519293      8.749220
  H      -5.694808      3.620045      8.203143
  H      -4.215651      4.330832      7.531745
  H      -4.303678      1.607269      8.937036
  H      -3.928261      3.166229      9.706568
  C      -4.394540     -4.281437      8.018540
  C      -5.743181     -3.814229      7.441968
  C      -5.663687     -3.537938      5.963178
  C      -6.005434     -4.494920      4.994083
  C      -5.951992     -4.183737      3.627931
  C      -5.556396     -2.914356      3.205206
  C      -5.197789     -1.954953      4.161308
  C      -4.841217     -0.575334      3.729990
  O      -5.220157     -0.081033      2.681025
  N      -4.085663      0.174065      4.653034
  C      -3.081349     -0.242359      5.435402
  C      -5.249799     -2.280104      5.526153
  C      -1.213791      8.268437      0.477737
  C      -1.626420      8.595267      1.926520
  C      -3.019197      8.102196      2.235857
  C      -4.152398      8.890461      1.979406
  C      -5.444776      8.386383      2.178149
  C      -5.632665      7.082692      2.635030
  C      -4.511676      6.288563      2.926728
  C      -4.714468      4.885539      3.374615
  O      -5.557941      4.146860      2.868370
  N      -3.928808      4.368686      4.397733
  C      -2.901943      4.820864      5.130207
  C      -3.217577      6.804367      2.726229
  C     -10.283381     -2.381849      6.623669
  C      -8.976065     -2.632549      5.849537
  C      -8.789994     -1.638291      4.723508
  C      -9.390590     -1.866991      3.474283
  C      -9.336054     -0.909180      2.452807
  C      -8.703551      0.313252      2.671225
  C      -8.063820      0.548055      3.899465
  C      -7.467005      1.891084      4.162453
  O      -8.052113      2.918564      3.874954
  N      -6.188846      1.903755      4.819421
  C      -6.146832      2.453519      6.003471
  C      -8.092233     -0.434813      4.906108
  H      -4.058847     -5.205545      7.522324
  H      -3.617878     -3.510135      7.863581
  H      -4.472035     -4.477809      9.099800
  H      -6.530752     -4.562969      7.619032
  H      -6.060811     -2.895513      7.963535
  H      -6.337053     -5.488301      5.314200
  H      -6.242971     -4.933757      2.887706
  H      -5.540826     -2.637937      2.149129
  H      -2.831003     -1.292881      5.643479
  H      -5.060232     -1.503805      6.272816
  H      -0.193929      8.626232      0.265899
  H      -1.241858      7.179707      0.308180
  H      -1.902010      8.741291     -0.240269
  H      -0.909938      8.122337      2.618446
  H      -1.576240      9.683869      2.088455
  H      -4.020481      9.911876      1.607702
  H      -6.312756      9.016445      1.967135
  H      -6.631644      6.663515      2.775474
  H      -2.569406      5.865644      5.204094
  H      -2.345408      6.164884      2.896838
  H     -11.153363     -2.449640      5.951358
  H     -10.282280     -1.375147      7.071846
  H     -10.412360     -3.120187      7.431397
  H      -8.992060     -3.651425      5.428765
  H      -8.121149     -2.591596      6.545950
  H      -9.914380     -2.813095      3.301130
  H      -9.805771     -1.111891      1.486885
  H      -8.685884      1.089377      1.903913
  H      -7.046637      2.815152      6.526147
  H      -7.598285     -0.239562      5.863177
  N      -2.772796      2.114408      3.242569
  N      -2.504834      1.951976      2.084511
  H      -1.565578      2.295039      1.775165
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.736858227656
  N      -2.385651      0.788160      5.872359
  Mo     -3.618053      2.261415      4.882688
  N      -4.909436      2.643447      6.486602
  C      -4.731622      3.365097      7.716450
  C      -3.873558      2.590164      8.745033
  N      -2.499597      2.420888      8.326169
  C      -1.887531      1.113916      8.291945
  C      -1.379498      0.662532      6.900392
  C      -1.680671      3.597636      8.159911
  C      -1.254241      3.902265      6.690963
  N      -2.330123      3.782766      5.732560
  H      -0.487650      1.232838      6.604771
  H      -1.085721     -0.399532      6.989839
  H      -1.022483      1.051797      8.983473
  H      -2.629548      0.380204      8.638858
  H      -0.848264      4.927564      6.670285
  H      -0.448064      3.218704      6.389231
  H      -2.236226      4.465453      8.545178
  H      -0.747870      3.522889      8.750588
  H      -5.703980      3.609304      8.178255
  H      -4.221776      4.321089      7.514225
  H      -4.312074      1.598477      8.920686
  H      -3.947486      3.158328      9.693308
  C      -4.422242     -4.292176      8.033690
  C      -5.762206     -3.813735      7.446852
  C      -5.671990     -3.546362      5.967041
  C      -6.022160     -4.503247      5.001235
  C      -5.957628     -4.199798      3.634224
  C      -5.545730     -2.937338      3.207177
  C      -5.182739     -1.976423      4.159998
  C      -4.818404     -0.600108      3.723927
  O      -5.187669     -0.111523      2.668641
  N      -4.073733      0.155953      4.650202
  C      -3.070936     -0.255331      5.437996
  C      -5.242236     -2.295406      5.525849
  C      -1.226633      8.337780      0.492522
  C      -1.639773      8.632011      1.948174
  C      -3.027233      8.119916      2.249851
  C      -4.167776      8.899908      2.002336
  C      -5.454793      8.379971      2.191186
  C      -5.630066      7.068895      2.630631
  C      -4.502091      6.282499      2.915395
  C      -4.696011      4.872997      3.348693
  O      -5.530779      4.134642      2.829034
  N      -3.916107      4.354471      4.376406
  C      -2.894951      4.809379      5.114342
  C      -3.213025      6.813646      2.723008
  C     -10.259726     -2.331749      6.658535
  C      -8.969030     -2.612005      5.867050
  C      -8.784041     -1.630831      4.729522
  C      -9.401249     -1.864494      3.489627
  C      -9.348900     -0.916770      2.459044
  C      -8.701731      0.300840      2.659022
  C      -8.047145      0.540902      3.878222
  C      -7.442705      1.883539      4.124035
  O      -8.025577      2.909893      3.830122
  N      -6.164797      1.899795      4.785932
  C      -6.137534      2.443632      5.973553
  C      -8.073117     -0.432557      4.893624
  H      -4.093887     -5.222646      7.544883
  H      -3.636758     -3.530231      7.878848
  H      -4.508037     -4.481361      9.115421
  H      -6.559003     -4.552673      7.623097
  H      -6.072899     -2.888797      7.961323
  H      -6.367531     -5.490700      5.324490
  H      -6.253467     -4.950014      2.896375
  H      -5.519971     -2.667603      2.149720
  H      -2.822295     -1.304884      5.652965
  H      -5.048516     -1.517725      6.269647
  H      -0.210115      8.707865      0.286705
  H      -1.246348      7.252983      0.300582
  H      -1.919624      8.819645     -0.214586
  H      -0.918074      8.151891      2.629421
  H      -1.599303      9.717659      2.130619
  H      -4.045923      9.927416      1.644766
  H      -6.328691      9.003641      1.986511
  H      -6.624797      6.637832      2.763916
  H      -2.563637      5.854486      5.187656
  H      -2.334825      6.180676      2.885368
  H     -11.140644     -2.389797      5.999965
  H     -10.234021     -1.321532      7.097619
  H     -10.389332     -3.060547      7.474529
  H      -9.009624     -3.633894      5.455655
  H      -8.103027     -2.579630      6.549843
  H      -9.936631     -2.806477      3.331337
  H      -9.831313     -1.123426      1.500430
  H      -8.686071      1.070185      1.885052
  H      -7.043023      2.808452      6.483884
  H      -7.566874     -0.233639      5.843306
  N      -2.760772      2.088711      3.231993
  N      -2.497624      1.919858      2.073191
  H      -1.548028      2.232380      1.765456
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.737249874077
  N      -2.371717      0.771377      5.861294
  Mo     -3.608559      2.241827      4.872290
  N      -4.895783      2.627360      6.475267
  C      -4.725470      3.350840      7.704439
  C      -3.868307      2.577700      8.734691
  N      -2.492769      2.411206      8.318344
  C      -1.879554      1.104602      8.283738
  C      -1.368656      0.651571      6.893559
  C      -1.676203      3.589206      8.148320
  C      -1.248623      3.890248      6.678406
  N      -2.322299      3.768471      5.717374
  H      -0.478271      1.224096      6.598143
  H      -1.072148     -0.409404      6.986970
  H      -1.014790      1.042346      8.975687
  H      -2.620929      0.370197      8.630622
  H      -0.842167      4.915316      6.656587
  H      -0.442670      3.205143      6.379835
  H      -2.233416      4.457211      8.530670
  H      -0.743112      3.519180      8.739136
  H      -5.699970      3.593175      8.162741
  H      -4.216879      4.307594      7.502443
  H      -4.304111      1.584371      8.907758
  H      -3.946529      3.144181      9.683579
  C      -4.448467     -4.291167      8.066346
  C      -5.780997     -3.798989      7.474124
  C      -5.687223     -3.548217      5.991682
  C      -6.055367     -4.507114      5.034728
  C      -5.987807     -4.216329      3.665271
  C      -5.558159     -2.963794      3.226859
  C      -5.180395     -2.000027      4.170886
  C      -4.806885     -0.629216      3.724945
  O      -5.171715     -0.147803      2.664835
  N      -4.067082      0.133443      4.650309
  C      -3.061316     -0.273557      5.438037
  C      -5.239470     -2.307988      5.539127
  C      -1.258944      8.414785      0.512719
  C      -1.669208      8.671949      1.976443
  C      -3.050124      8.139004      2.271831
  C      -4.199474      8.909883      2.037528
  C      -5.480107      8.372648      2.219048
  C      -5.640272      7.053566      2.639376
  C      -4.503677      6.275512      2.912185
  C      -4.685622      4.858878      3.329597
  O      -5.513497      4.121601      2.798932
  N      -3.905614      4.337296      4.357028
  C      -2.885765      4.793617      5.095432
  C      -3.220807      6.823561      2.725524
  C     -10.258809     -2.262516      6.659935
  C      -8.974436     -2.582394      5.872987
  C      -8.768590     -1.620870      4.722031
  C      -9.382312     -1.864356      3.482411
  C      -9.312732     -0.932455      2.438585
  C      -8.652255      0.279993      2.624709
  C      -8.002118      0.530048      3.844309
  C      -7.391528      1.872422      4.076005
  O      -7.964207      2.897026      3.760205
  N      -6.119446      1.891027      4.755690
  C      -6.116803      2.429195      5.946961
  C      -8.044022     -0.428934      4.872886
  H      -4.134130     -5.231630      7.587635
  H      -3.651953     -3.542391      7.903606
  H      -4.537210     -4.467461      9.149992
  H      -6.589579     -4.523328      7.656850
  H      -6.077787     -2.864062      7.978605
  H      -6.416671     -5.485875      5.366813
  H      -6.296718     -4.967902      2.934215
  H      -5.529461     -2.703960      2.167062
  H      -2.814485     -1.322373      5.658788
  H      -5.033931     -1.526989      6.276069
  H      -0.246492      8.798383      0.311754
  H      -1.269988      7.334765      0.295845
  H      -1.958917      8.906724     -0.180414
  H      -0.940212      8.183324      2.643638
  H      -1.638950      9.753714      2.182274
  H      -4.089723      9.944166      1.695952
  H      -6.361162      8.989353      2.024205
  H      -6.629896      6.609455      2.767646
  H      -2.554183      5.838651      5.167227
  H      -2.335482      6.197820      2.876449
  H     -11.140389     -2.309130      6.001378
  H     -10.210051     -1.247389      7.085540
  H     -10.405292     -2.977168      7.485485
  H      -9.038588     -3.608362      5.475135
  H      -8.108056     -2.560226      6.555767
  H      -9.928877     -2.801633      3.334976
  H      -9.792323     -1.146941      1.480309
  H      -8.624257      1.038431      1.840451
  H      -7.031330      2.794427      6.440348
  H      -7.540348     -0.222797      5.822349
  N      -2.760458      2.056706      3.217145
  N      -2.512096      1.882286      2.055805
  H      -1.557091      2.168195      1.740157
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.740295476834
  N      -2.453891      0.735116      5.776088
  Mo     -3.705656      2.191745      4.790355
  N      -4.939907      2.648010      6.434645
  C      -4.748662      3.384507      7.643334
  C      -3.870722      2.611895      8.644426
  N      -2.517939      2.423594      8.195859
  C      -1.916859      1.116327      8.170552
  C      -1.435033      0.630472      6.785627
  C      -1.711063      3.588887      7.986373
  C      -1.316073      3.869852      6.508826
  N      -2.407150      3.731736      5.579924
  H      -0.546636      1.191670      6.473254
  H      -1.142409     -0.432008      6.881675
  H      -1.041614      1.067320      8.846480
  H      -2.656864      0.400759      8.548697
  H      -0.912268      4.894675      6.453412
  H      -0.515676      3.185963      6.203984
  H      -2.261619      4.457244      8.369406
  H      -0.768649      3.524255      8.559089
  H      -5.711550      3.642909      8.113755
  H      -4.239317      4.335683      7.418264
  H      -4.306688      1.625696      8.839544
  H      -3.910520      3.188391      9.589686
  C      -4.536133     -4.233706      8.190424
  C      -5.860715     -3.809685      7.550976
  C      -5.721718     -3.589872      6.070926
  C      -6.018040     -4.583331      5.138463
  C      -5.918512     -4.333423      3.775382
  C      -5.524882     -3.085161      3.316189
  C      -5.210143     -2.078435      4.237146
  C      -4.876009     -0.719908      3.730669
  O      -5.236743     -0.289789      2.643353
  N      -4.150603      0.091448      4.610136
  C      -3.142816     -0.303626      5.379685
  C      -5.303928     -2.346220      5.602664
  C      -1.229377      8.461806      0.670968
  C      -1.622867      8.629392      2.141709
  C      -3.011719      8.116694      2.405108
  C      -4.124079      8.939921      2.222885
  C      -5.413311      8.444741      2.368105
  C      -5.617085      7.113479      2.700205
  C      -4.515871      6.281595      2.920867
  C      -4.775698      4.852977      3.244421
  O      -5.627576      4.191251      2.676449
  N      -4.009770      4.267459      4.251786
  C      -2.984942      4.731017      4.956478
  C      -3.224692      6.787482      2.771046
  C     -10.112958     -2.230630      6.647492
  C      -8.822949     -2.523008      5.876781
  C      -8.645130     -1.579854      4.718613
  C      -9.237567     -1.860847      3.486319
  C      -9.188119     -0.951279      2.437744
  C      -8.567876      0.277567      2.608462
  C      -7.942444      0.561414      3.821470
  C      -7.376404      1.911014      4.054095
  O      -7.944677      2.942166      3.734076
  N      -6.143927      1.950127      4.758472
  C      -6.142567      2.474246      5.950132
  C      -7.964924     -0.372170      4.856541
  H      -4.168921     -5.167341      7.749348
  H      -3.768673     -3.460407      8.030667
  H      -4.648993     -4.386289      9.269059
  H      -6.646963     -4.555920      7.728418
  H      -6.208393     -2.877393      8.020194
  H      -6.351988     -5.559921      5.484511
  H      -6.173015     -5.115761      3.063848
  H      -5.471819     -2.864204      2.252587
  H      -2.888485     -1.347836      5.610245
  H      -5.153674     -1.546115      6.321643
  H      -0.213736      8.832256      0.495018
  H      -1.266826      7.406028      0.374798
  H      -1.915233      9.014214      0.018541
  H      -0.907121      8.084423      2.773717
  H      -1.563605      9.690723      2.419620
  H      -3.974708      9.983549      1.950869
  H      -6.266622      9.101861      2.215006
  H      -6.619842      6.704036      2.798707
  H      -2.657842      5.778251      5.009220
  H      -2.364187      6.127776      2.879868
  H     -10.987619     -2.313768      5.992439
  H     -10.101488     -1.213396      7.057071
  H     -10.238742     -2.933750      7.478410
  H      -8.848586     -3.553145      5.495768
  H      -7.963517     -2.466822      6.562033
  H      -9.750555     -2.811658      3.349307
  H      -9.651430     -1.197393      1.484586
  H      -8.555735      1.020158      1.813074
  H      -7.041972      2.842356      6.469139
  H      -7.477923     -0.136781      5.801900
  N      -2.904180      2.024950      3.123557
  N      -2.639675      1.896921      1.941325
  H      -1.698666      2.205169      1.646461
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.741914238024
  N      -2.450375      0.717295      5.766714
  Mo     -3.706597      2.170687      4.779286
  N      -4.935132      2.633564      6.421734
  C      -4.755587      3.368913      7.632889
  C      -3.880734      2.596582      8.636598
  N      -2.525687      2.411729      8.190815
  C      -1.922433      1.105225      8.165778
  C      -1.435677      0.619194      6.782346
  C      -1.721298      3.578846      7.978448
  C      -1.323992      3.856874      6.500364
  N      -2.411540      3.716387      5.566925
  H      -0.548943      1.183909      6.471398
  H      -1.139192     -0.441700      6.882805
  H      -1.048028      1.056388      8.843073
  H      -2.661594      0.387873      8.542674
  H      -0.920129      4.881660      6.445369
  H      -0.522940      3.171846      6.199428
  H      -2.273802      4.447388      8.358482
  H      -0.778703      3.519267      8.551619
  H      -5.722508      3.623465      8.097312
  H      -4.247672      4.321951      7.411937
  H      -4.314832      1.608443      8.826659
  H      -3.925582      3.169576      9.583742
  C      -4.539237     -4.241901      8.211962
  C      -5.861584     -3.814259      7.569696
  C      -5.722875     -3.607423      6.087423
  C      -6.029708     -4.604493      5.161817
  C      -5.927880     -4.364793      3.796612
  C      -5.524325     -3.122776      3.328376
  C      -5.202984     -2.111561      4.242186
  C      -4.866250     -0.756034      3.727978
  O      -5.217358     -0.337670      2.633204
  N      -4.151830      0.065197      4.608486
  C      -3.141693     -0.323685      5.380739
  C      -5.296501     -2.370240      5.609837
  C      -1.247094      8.542035      0.694438
  C      -1.638754      8.668665      2.170450
  C      -3.022531      8.136800      2.424252
  C      -4.142976      8.952296      2.255445
  C      -5.427524      8.441767      2.390380
  C      -5.618575      7.103165      2.700483
  C      -4.509742      6.278021      2.909783
  C      -4.761746      4.842288      3.213787
  O      -5.598462      4.183295      2.621828
  N      -4.006373      4.250611      4.227524
  C      -2.986763      4.715017      4.939284
  C      -3.222895      6.798952      2.767782
  C     -10.100718     -2.141940      6.672789
  C      -8.824036     -2.478652      5.897000
  C      -8.633805     -1.558842      4.721514
  C      -9.233281     -1.852959      3.495389
  C      -9.175008     -0.961825      2.430913
  C      -8.539137      0.262056      2.579342
  C      -7.906502      0.558635      3.786212
  C      -7.332904      1.908999      3.996359
  O      -7.900549      2.934913      3.664303
  N      -6.101599      1.956977      4.712880
  C      -6.129240      2.467192      5.912339
  C      -7.937178     -0.357621      4.837132
  H      -4.178845     -5.181972      7.778575
  H      -3.766979     -3.474796      8.045004
  H      -4.652319     -4.384429      9.292196
  H      -6.653186     -4.553442      7.752780
  H      -6.202464     -2.875597      8.031306
  H      -6.372289     -5.575889      5.514772
  H      -6.188756     -5.150072      3.090324
  H      -5.468022     -2.910376      2.263071
  H      -2.888366     -1.366814      5.617700
  H      -5.139075     -1.566318      6.323374
  H      -0.234424      8.924528      0.525832
  H      -1.277387      7.494097      0.371176
  H      -1.938841      9.106109      0.058086
  H      -0.916759      8.113468      2.786343
  H      -1.588483      9.723495      2.473957
  H      -4.003832     10.002165      2.001653
  H      -6.287395      9.092800      2.246776
  H      -6.617407      6.682056      2.791466
  H      -2.659007      5.761888      4.992322
  H      -2.355986      6.145501      2.864068
  H     -10.982208     -2.213801      6.025271
  H     -10.060471     -1.118587      7.065555
  H     -10.237353     -2.828203      7.516262
  H      -8.878847     -3.513830      5.532821
  H      -7.958182     -2.432030      6.574770
  H      -9.759578     -2.799142      3.376259
  H      -9.643954     -1.217931      1.482963
  H      -8.520911      0.991480      1.771876
  H      -7.041090      2.830259      6.412381
  H      -7.444607     -0.112757      5.777401
  N      -2.913159      1.989686      3.108298
  N      -2.666866      1.857114      1.923483
  H      -1.724628      2.150094      1.616013
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.744997435754
  N      -2.450468      0.706631      5.775427
  Mo     -3.713235      2.155766      4.787163
  N      -4.934329      2.627281      6.431166
  C      -4.760029      3.357452      7.647898
  C      -3.883477      2.583985      8.649748
  N      -2.527946      2.402901      8.198949
  C      -1.920191      1.098097      8.174928
  C      -1.433161      0.614080      6.790531
  C      -1.725257      3.572314      7.983010
  C      -1.329399      3.847985      6.503481
  N      -2.416995      3.704963      5.569707
  H      -0.549960      1.183645      6.477387
  H      -1.130609     -0.444519      6.892525
  H      -1.044381      1.052381      8.851035
  H      -2.656219      0.377610      8.552958
  H      -0.926352      4.873009      6.447696
  H      -0.527723      3.162591      6.203645
  H      -2.277837      4.441510      8.362114
  H      -0.781266      3.515816      8.554625
  H      -5.729529      3.605690      8.110810
  H      -4.256095      4.313961      7.432491
  H      -4.316270      1.594299      8.836498
  H      -3.927004      3.152523      9.599650
  C      -4.515316     -4.266565      8.234257
  C      -5.843029     -3.846346      7.596463
  C      -5.711454     -3.638702      6.112758
  C      -6.013408     -4.639228      5.187862
  C      -5.909435     -4.401461      3.820976
  C      -5.509536     -3.158090      3.350856
  C      -5.196333     -2.142821      4.263454
  C      -4.864684     -0.786296      3.745931
  O      -5.214850     -0.376517      2.648137
  N      -4.158519      0.044772      4.625552
  C      -3.142331     -0.337876      5.396944
  C      -5.292578     -2.399233      5.632492
  C      -1.277614      8.585790      0.659200
  C      -1.643631      8.688261      2.144677
  C      -3.021934      8.148394      2.416491
  C      -4.147590      8.963759      2.277085
  C      -5.429466      8.448081      2.427585
  C      -5.612493      7.104839      2.725483
  C      -4.498454      6.278837      2.907877
  C      -4.748888      4.837989      3.199163
  O      -5.577706      4.184485      2.589959
  N      -4.007971      4.238906      4.221446
  C      -2.991628      4.703618      4.939934
  C      -3.213839      6.804772      2.747895
  C     -10.112498     -2.091767      6.653279
  C      -8.841902     -2.446257      5.873592
  C      -8.642665     -1.529665      4.696204
  C      -9.243454     -1.820819      3.468991
  C      -9.177310     -0.930377      2.402733
  C      -8.531117      0.289026      2.550416
  C      -7.895662      0.582136      3.758122
  C      -7.317439      1.931483      3.967826
  O      -7.885002      2.955306      3.633509
  N      -6.084775      1.981721      4.690337
  C      -6.124821      2.479532      5.898357
  C      -7.935412     -0.333324      4.811277
  H      -4.151272     -5.205238      7.799630
  H      -3.747970     -3.495242      8.064209
  H      -4.623539     -4.409382      9.315589
  H      -6.628114     -4.591711      7.782835
  H      -6.187919     -2.909734      8.059739
  H      -6.350900     -5.612569      5.542367
  H      -6.163658     -5.190072      3.115138
  H      -5.448375     -2.948359      2.284867
  H      -2.886260     -1.379802      5.636683
  H      -5.138140     -1.592698      6.345180
  H      -0.268456      8.973676      0.478422
  H      -1.311062      7.542963      0.320109
  H      -1.982291      9.158252      0.044011
  H      -0.908870      8.125465      2.738667
  H      -1.590997      9.738971      2.462555
  H      -4.014985     10.017484      2.033405
  H      -6.293645      9.098663      2.305576
  H      -6.609213      6.680204      2.828198
  H      -2.663367      5.750145      4.993752
  H      -2.343680      6.151682      2.819160
  H     -10.997056     -2.153055      6.007967
  H     -10.057373     -1.067982      7.044562
  H     -10.255631     -2.775279      7.498654
  H      -8.911819     -3.481334      5.510599
  H      -7.973743     -2.408988      6.548762
  H      -9.777709     -2.763302      3.350664
  H      -9.647765     -1.183460      1.454186
  H      -8.506379      1.017502      1.741896
  H      -7.043889      2.837020      6.388910
  H      -7.441775     -0.091810      5.752431
  N      -2.933140      1.965446      3.110333
  N      -2.702291      1.831913      1.924846
  H      -1.760510      2.118620      1.605987
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.748013034952
  N      -2.465271      0.702375      5.765404
  Mo     -3.744088      2.142565      4.781059
  N      -4.944771      2.627740      6.435749
  C      -4.773942      3.352490      7.657620
  C      -3.886926      2.580658      8.651409
  N      -2.533881      2.405255      8.186111
  C      -1.919345      1.103337      8.161697
  C      -1.439197      0.620087      6.774343
  C      -1.736629      3.577857      7.959034
  C      -1.351408      3.848624      6.475368
  N      -2.443676      3.699025      5.547339
  H      -0.562984      1.196260      6.452853
  H      -1.126760     -0.435072      6.877902
  H      -1.038040      1.063603      8.831605
  H      -2.648653      0.379000      8.546450
  H      -0.951517      4.874605      6.414571
  H      -0.549176      3.164079      6.173697
  H      -2.288602      4.447520      8.338753
  H      -0.787674      3.527493      8.523607
  H      -5.745131      3.588409      8.123936
  H      -4.280506      4.315651      7.446266
  H      -4.315042      1.588487      8.837917
  H      -3.923344      3.144510      9.604473
  C      -4.488325     -4.292516      8.255061
  C      -5.823082     -3.889597      7.618896
  C      -5.697407     -3.680854      6.134076
  C      -5.987829     -4.686931      5.210017
  C      -5.883053     -4.450624      3.841325
  C      -5.495106     -3.203269      3.369377
  C      -5.196079     -2.182084      4.280822
  C      -4.879374     -0.822345      3.759886
  O      -5.230267     -0.425009      2.658194
  N      -4.185251      0.023673      4.636744
  C      -3.157481     -0.348243      5.401013
  C      -5.292391     -2.436922      5.651161
  C      -1.250533      8.607076      0.709247
  C      -1.636071      8.689586      2.191892
  C      -3.020412      8.150868      2.437473
  C      -4.143607      8.971165      2.295723
  C      -5.429498      8.455770      2.426973
  C      -5.618445      7.108389      2.707505
  C      -4.506921      6.277560      2.889752
  C      -4.761383      4.832565      3.162997
  O      -5.572146      4.184563      2.524352
  N      -4.037831      4.226309      4.194914
  C      -3.021892      4.694895      4.915764
  C      -3.219195      6.803326      2.749261
  C     -10.093995     -2.028034      6.666026
  C      -8.832914     -2.400940      5.877527
  C      -8.634908     -1.494751      4.690736
  C      -9.241598     -1.793807      3.467127
  C      -9.175629     -0.911367      2.392301
  C      -8.523076      0.307003      2.527546
  C      -7.880127      0.607227      3.731028
  C      -7.298863      1.957820      3.927709
  O      -7.871172      2.976434      3.590904
  N      -6.066559      2.017649      4.660475
  C      -6.129298      2.500347      5.877121
  C      -7.920952     -0.299907      4.793353
  H      -4.113173     -5.227668      7.820737
  H      -3.730801     -3.511932      8.082755
  H      -4.592765     -4.435421      9.337498
  H      -6.596254     -4.647017      7.807423
  H      -6.179868     -2.957407      8.082832
  H      -6.315242     -5.663935      5.566207
  H      -6.126148     -5.244025      3.135943
  H      -5.431632     -2.995527      2.302666
  H      -2.894482     -1.387898      5.643839
  H      -5.144576     -1.627015      6.363084
  H      -0.237074      8.993918      0.546963
  H      -1.283093      7.568092      0.355713
  H      -1.945410      9.191056      0.092649
  H      -0.910705      8.114948      2.786743
  H      -1.584067      9.735638      2.525911
  H      -4.005987     10.028399      2.067331
  H      -6.291761      9.109717      2.303914
  H      -6.617378      6.684100      2.795220
  H      -2.693820      5.741803      4.965416
  H      -2.350370      6.147576      2.823846
  H     -10.985211     -2.086453      6.028586
  H     -10.025579     -1.001017      7.048359
  H     -10.236013     -2.703434      7.518967
  H      -8.916070     -3.438582      5.523487
  H      -7.958580     -2.365238      6.545010
  H      -9.780667     -2.735522      3.358648
  H      -9.650761     -1.170062      1.446962
  H      -8.497431      1.028412      1.712270
  H      -7.058679      2.850071      6.353232
  H      -7.421900     -0.053773      5.731161
  N      -2.994401      1.942670      3.090418
  N      -2.792135      1.815245      1.901635
  H      -1.852999      2.095026      1.563583
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.750523563391
  N      -2.487085      0.701608      5.788604
  Mo     -3.768229      2.139632      4.802282
  N      -4.956629      2.640973      6.464879
  C      -4.782377      3.360656      7.691006
  C      -3.889443      2.586706      8.677510
  N      -2.540225      2.408357      8.199614
  C      -1.925240      1.106421      8.179154
  C      -1.452555      0.621163      6.789935
  C      -1.740678      3.579282      7.966704
  C      -1.360658      3.844710      6.481006
  N      -2.456870      3.693633      5.557720
  H      -0.578875      1.197757      6.461794
  H      -1.137196     -0.432803      6.892898
  H      -1.040691      1.070331      8.845335
  H      -2.652667      0.382780      8.569372
  H      -0.960193      4.870211      6.415500
  H      -0.559453      3.159006      6.178328
  H      -2.288578      4.451767      8.346390
  H      -0.789673      3.527456      8.528150
  H      -5.753213      3.590017      8.161603
  H      -4.294674      4.327648      7.482705
  H      -4.319272      1.595383      8.866116
  H      -3.915224      3.148558      9.632183
  C      -4.460068     -4.332648      8.263946
  C      -5.802467     -3.950722      7.629625
  C      -5.679527     -3.724026      6.146660
  C      -5.944808     -4.729742      5.213589
  C      -5.837314     -4.481847      3.845950
  C      -5.470923     -3.223360      3.384886
  C      -5.197680     -2.202326      4.305185
  C      -4.899365     -0.835228      3.791028
  O      -5.250924     -0.441743      2.688440
  N      -4.212197      0.017708      4.667924
  C      -3.179469     -0.351326      5.427031
  C      -5.297656     -2.467778      5.674043
  C      -1.277162      8.604894      0.630956
  C      -1.619872      8.679331      2.125086
  C      -3.000900      8.148792      2.409264
  C      -4.120760      8.980828      2.309191
  C      -5.407496      8.475710      2.475633
  C      -5.600376      7.127234      2.751088
  C      -4.491621      6.283953      2.894194
  C      -4.757477      4.837691      3.160344
  O      -5.569616      4.199912      2.512717
  N      -4.051296      4.222162      4.200384
  C      -3.033568      4.689226      4.925023
  C      -3.202614      6.799281      2.716699
  C     -10.106024     -2.028203      6.627085
  C      -8.836513     -2.383632      5.842957
  C      -8.638454     -1.466632      4.664078
  C      -9.237945     -1.758339      3.434237
  C      -9.170716     -0.865531      2.366765
  C      -8.522491      0.354375      2.515296
  C      -7.884350      0.646232      3.724339
  C      -7.305180      1.995771      3.934438
  O      -7.877992      3.015444      3.602634
  N      -6.075908      2.054034      4.674525
  C      -6.140436      2.534512      5.894201
  C      -7.928603     -0.269746      4.780209
  H      -4.065220     -5.256173      7.821173
  H      -3.717814     -3.535894      8.100388
  H      -4.562933     -4.488171      9.345283
  H      -6.557008     -4.728616      7.810733
  H      -6.180098     -3.031434      8.103238
  H      -6.253431     -5.716317      5.561587
  H      -6.059222     -5.275678      3.133456
  H      -5.404131     -3.007129      2.319722
  H      -2.912966     -1.390393      5.668915
  H      -5.165178     -1.660077      6.392753
  H      -0.266074      8.987292      0.442286
  H      -1.325647      7.568915      0.270780
  H      -1.986027      9.197444      0.038218
  H      -0.881059      8.096613      2.695539
  H      -1.551063      9.723089      2.463991
  H      -3.980058     10.038950      2.084692
  H      -6.267452      9.138416      2.383828
  H      -6.600761      6.711794      2.865294
  H      -2.703281      5.735389      4.974064
  H      -2.337622      6.134964      2.758044
  H     -10.993540     -2.091342      5.984228
  H     -10.049911     -1.002742      7.016649
  H     -10.246155     -2.710796      7.475201
  H      -8.907323     -3.419953      5.481459
  H      -7.966690     -2.343364      6.515932
  H      -9.772935     -2.701626      3.315228
  H      -9.640879     -1.117814      1.416791
  H      -8.494122      1.081989      1.705304
  H      -7.071564      2.883021      6.367718
  H      -7.434439     -0.030092      5.722762
  N      -3.036003      1.935366      3.105385
  N      -2.841398      1.812162      1.917052
  H      -1.902799      2.091007      1.574318
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.752590313638
  N      -2.503520      0.705946      5.799745
  Mo     -3.795499      2.135599      4.813613
  N      -4.967447      2.652556      6.487561
  C      -4.785247      3.370935      7.715102
  C      -3.880099      2.599884      8.692218
  N      -2.536087      2.422242      8.196933
  C      -1.916582      1.122200      8.180937
  C      -1.456131      0.633046      6.789138
  C      -1.738921      3.593619      7.952256
  C      -1.370432      3.851093      6.462395
  N      -2.473565      3.692807      5.548109
  H      -0.588552      1.212042      6.448761
  H      -1.133829     -0.418488      6.892698
  H      -1.025826      1.093775      8.839574
  H      -2.638143      0.397925      8.581404
  H      -0.972732      4.877118      6.388131
  H      -0.569414      3.165816      6.157464
  H      -2.284404      4.468070      8.331503
  H      -0.783661      3.545207      8.507270
  H      -5.753846      3.592316      8.194406
  H      -4.306712      4.342372      7.505005
  H      -4.307567      1.608324      8.886491
  H      -3.893746      3.161588      9.647322
  C      -4.426941     -4.366558      8.284643
  C      -5.776874     -4.004227      7.653357
  C      -5.659658     -3.764671      6.171482
  C      -5.906536     -4.770937      5.232796
  C      -5.800552     -4.515077      3.865261
  C      -5.453475     -3.248155      3.410736
  C      -5.199234     -2.226605      4.336434
  C      -4.918883     -0.854174      3.825056
  O      -5.277235     -0.465690      2.723098
  N      -4.239027      0.008896      4.699190
  C      -3.195703     -0.352102      5.448826
  C      -5.298503     -2.499253      5.704791
  C      -1.267112      8.588605      0.624507
  C      -1.606153      8.657268      2.120226
  C      -2.991378      8.136966      2.404941
  C      -4.105603      8.979214      2.316306
  C      -5.396478      8.483010      2.487792
  C      -5.598701      7.133605      2.756435
  C      -4.495137      6.280408      2.886029
  C      -4.768968      4.833477      3.145083
  O      -5.573728      4.200168      2.483471
  N      -4.075322      4.214043      4.191538
  C      -3.053790      4.684720      4.913486
  C      -3.202614      6.786790      2.704238
  C     -10.101989     -2.039651      6.589192
  C      -8.833532     -2.374579      5.793214
  C      -8.646352     -1.438659      4.627037
  C      -9.251647     -1.713209      3.395155
  C      -9.192248     -0.802847      2.340757
  C      -8.544836      0.416326      2.504611
  C      -7.899806      0.690745      3.715076
  C      -7.319694      2.037163      3.942098
  O      -7.892779      3.060428      3.622581
  N      -6.091203      2.088522      4.686794
  C      -6.153042      2.564355      5.910703
  C      -7.938239     -0.241420      4.758287
  H      -4.016162     -5.280737      7.835868
  H      -3.698117     -3.556544      8.125936
  H      -4.526500     -4.530743      9.365519
  H      -6.514173     -4.799584      7.830688
  H      -6.171806     -3.095841      8.134390
  H      -6.198752     -5.764671      5.576153
  H      -6.006786     -5.309766      3.148372
  H      -5.386745     -3.025948      2.346439
  H      -2.921903     -1.389082      5.691748
  H      -5.177098     -1.692521      6.427757
  H      -0.253229      8.964786      0.435478
  H      -1.323895      7.554319      0.258874
  H      -1.973020      9.189913      0.036290
  H      -0.870379      8.065608      2.685914
  H      -1.527801      9.698616      2.465293
  H      -3.957313     10.038112      2.098153
  H      -6.252051      9.153289      2.405610
  H      -6.602147      6.725560      2.874335
  H      -2.723681      5.731364      4.956063
  H      -2.342060      6.115484      2.739531
  H     -10.992900     -2.101005      5.950106
  H     -10.051531     -1.018805      6.992566
  H     -10.232451     -2.735007      7.429081
  H      -8.898210     -3.406638      5.417699
  H      -7.960553     -2.336241      6.462175
  H      -9.785096     -2.656336      3.264287
  H      -9.667149     -1.041310      1.389131
  H      -8.520732      1.155793      1.704942
  H      -7.083725      2.914888      6.383394
  H      -7.439190     -0.015561      5.702195
  N      -3.088653      1.924162      3.106896
  N      -2.907015      1.805672      1.918248
  H      -1.968514      2.080205      1.568052
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.754253062028
  N      -2.528689      0.706073      5.821713
  Mo     -3.824947      2.132836      4.835644
  N      -4.975760      2.669670      6.522333
  C      -4.781747      3.385827      7.750701
  C      -3.866898      2.613906      8.717181
  N      -2.530130      2.430582      8.203211
  C      -1.911582      1.129979      8.191580
  C      -1.467563      0.634699      6.796910
  C      -1.730986      3.598755      7.947055
  C      -1.374610      3.847910      6.453281
  N      -2.486150      3.686845      5.549545
  H      -0.603457      1.211344      6.443644
  H      -1.144009     -0.416420      6.899598
  H      -1.014231      1.105864      8.841643
  H      -2.629918      0.408594      8.603291
  H      -0.976675      4.873222      6.370118
  H      -0.576228      3.161027      6.144559
  H      -2.270451      4.476905      8.326776
  H      -0.771504      3.549229      8.495038
  H      -5.746623      3.603084      8.239571
  H      -4.308721      4.359758      7.538582
  H      -4.296083      1.624248      8.918295
  H      -3.864691      3.176239      9.672148
  C      -4.394354     -4.390032      8.306762
  C      -5.752901     -4.058522      7.675977
  C      -5.640227     -3.803267      6.196146
  C      -5.858523     -4.810105      5.250232
  C      -5.755076     -4.543443      3.883715
  C      -5.436668     -3.265477      3.438132
  C      -5.208892     -2.243875      4.371090
  C      -4.949248     -0.865064      3.865256
  O      -5.311025     -0.479814      2.763452
  N      -4.274317      0.004109      4.738342
  C      -3.222810     -0.353959      5.478083
  C      -5.308276     -2.526012      5.738078
  C      -1.286779      8.560231      0.572302
  C      -1.597751      8.629743      2.074327
  C      -2.982334      8.121860      2.385321
  C      -4.089932      8.976004      2.323804
  C      -5.382432      8.491963      2.521379
  C      -5.592675      7.143032      2.789004
  C      -4.495027      6.277916      2.891165
  C      -4.778865      4.831452      3.147143
  O      -5.585457      4.204588      2.481141
  N      -4.095449      4.207313      4.197788
  C      -3.067470      4.677408      4.915080
  C      -3.200965      6.772041      2.683692
  C     -10.106889     -2.065218      6.522007
  C      -8.830305     -2.367884      5.725483
  C      -8.648645     -1.407092      4.578814
  C      -9.250107     -1.659780      3.339727
  C      -9.193001     -0.727192      2.303937
  C      -8.550928      0.491582      2.493908
  C      -7.908342      0.743763      3.711052
  C      -7.330264      2.085669      3.965620
  O      -7.902843      3.114596      3.663440
  N      -6.105272      2.125788      4.717211
  C      -6.163179      2.600623      5.942995
  C      -7.946097     -0.209308      4.736105
  H      -3.958943     -5.289985      7.851701
  H      -3.685997     -3.560577      8.155672
  H      -4.491263     -4.565204      9.386488
  H      -6.466201     -4.877125      7.846554
  H      -6.173774     -3.165786      8.164604
  H      -6.126757     -5.813172      5.587007
  H      -5.938790     -5.338969      3.161217
  H      -5.371290     -3.034947      2.375285
  H      -2.944655     -1.390065      5.719974
  H      -5.204248     -1.720949      6.466480
  H      -0.273457      8.929133      0.364910
  H      -1.357969      7.526740      0.206389
  H      -1.998850      9.167810     -0.002412
  H      -0.856337      8.031711      2.626189
  H      -1.503616      9.670075      2.419210
  H      -3.935297     10.034470      2.106438
  H      -6.233009      9.171235      2.460254
  H      -6.597987      6.745027      2.926305
  H      -2.734830      5.723501      4.952305
  H      -2.346272      6.092001      2.699534
  H     -10.994635     -2.127470      5.878096
  H     -10.072447     -1.051041      6.944180
  H     -10.231183     -2.777651      7.348866
  H      -8.878612     -3.393895      5.330707
  H      -7.960743     -2.329406      6.398846
  H      -9.778656     -2.602973      3.188426
  H      -9.665235     -0.948298      1.346506
  H      -8.527159      1.246671      1.708695
  H      -7.091718      2.955963      6.416119
  H      -7.449226     -0.000817      5.685527
  N      -3.141007      1.915088      3.121043
  N      -2.967692      1.800675      1.932422
  H      -2.031433      2.078741      1.576789
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.755689251298
  N      -2.549974      0.713970      5.844240
  Mo     -3.850756      2.135061      4.855349
  N      -4.984046      2.690862      6.553720
  C      -4.775626      3.407918      7.781044
  C      -3.849567      2.638405      8.738095
  N      -2.520220      2.449731      8.205936
  C      -1.901415      1.149179      8.201147
  C      -1.474485      0.646025      6.804391
  C      -1.719583      3.614812      7.936833
  C      -1.374955      3.853007      6.438990
  N      -2.494888      3.686956      5.546191
  H      -0.614649      1.220260      6.436724
  H      -1.148791     -0.404202      6.907229
  H      -0.997303      1.131398      8.842235
  H      -2.615625      0.430800      8.625564
  H      -0.977604      4.877664      6.344799
  H      -0.578708      3.164487      6.127822
  H      -2.253833      4.497020      8.315011
  H      -0.756288      3.565685      8.478566
  H      -5.735896      3.621251      8.280876
  H      -4.309503      4.384239      7.563903
  H      -4.279291      1.650684      8.948563
  H      -3.832037      3.203626      9.691345
  C      -4.366125     -4.418575      8.321481
  C      -5.730838     -4.116797      7.687976
  C      -5.619736     -3.841248      6.211282
  C      -5.806380     -4.845537      5.255012
  C      -5.701791     -4.564729      3.890521
  C      -5.411352     -3.275224      3.457967
  C      -5.212899     -2.256489      4.401171
  C      -4.972829     -0.870653      3.904035
  O      -5.336571     -0.486620      2.802600
  N      -4.305649      0.004561      4.778647
  C      -3.245482     -0.348855      5.509721
  C      -5.316801     -2.551460      5.765835
  C      -1.287793      8.528780      0.535550
  C      -1.582095      8.600574      2.041087
  C      -2.968289      8.106340      2.367717
  C      -4.068456      8.972066      2.323702
  C      -5.363601      8.500262      2.539029
  C      -5.583740      7.152199      2.806542
  C      -4.492929      6.275844      2.889775
  C      -4.785903      4.830344      3.144208
  O      -5.590245      4.206873      2.471544
  N      -4.112769      4.204139      4.200187
  C      -3.078161      4.675130      4.910925
  C      -3.196519      6.757581      2.665448
  C     -10.126299     -2.111002      6.460407
  C      -8.839406     -2.375108      5.666095
  C      -8.665157     -1.387357      4.541286
  C      -9.263579     -1.616478      3.295360
  C      -9.211711     -0.659806      2.280558
  C      -8.576765      0.558625      2.498581
  C      -7.935384      0.786887      3.721731
  C      -7.360697      2.123973      4.004820
  O      -7.935438      3.158096      3.723315
  N      -6.134164      2.154541      4.753979
  C      -6.176900      2.637632      5.978489
  C      -7.969996     -0.188749      4.726557
  H      -3.904839     -5.302031      7.858764
  H      -3.678572     -3.569731      8.182894
  H      -4.463168     -4.608145      9.399148
  H      -6.418975     -4.959151      7.847343
  H      -6.179414     -3.242524      8.185673
  H      -6.050727     -5.858306      5.582041
  H      -5.860613     -5.358713      3.159971
  H      -5.344054     -3.033640      2.397400
  H      -2.961991     -1.383466      5.751869
  H      -5.232945     -1.750105      6.501844
  H      -0.273435      8.889508      0.317152
  H      -1.371445      7.495638      0.170074
  H      -2.000967      9.142705     -0.031632
  H      -0.839902      7.996172      2.585387
  H      -1.473987      9.639950      2.385583
  H      -3.906027     10.029835      2.106823
  H      -6.208390      9.188339      2.491998
  H      -6.591441      6.764247      2.957066
  H      -2.743679      5.720980      4.940733
  H      -2.347995      6.069024      2.670364
  H     -11.009337     -2.176431      5.809762
  H     -10.112548     -1.104615      6.902711
  H     -10.243103     -2.841842      7.272685
  H      -8.866793     -3.394089      5.250713
  H      -7.974859     -2.334231      6.345634
  H      -9.785944     -2.559796      3.122269
  H      -9.681975     -0.862219      1.317687
  H      -8.555305      1.330713      1.729686
  H      -7.099821      3.000276      6.456916
  H      -7.474525      0.001234      5.681056
  N      -3.188605      1.909406      3.133921
  N      -3.019848      1.797156      1.946095
  H      -2.081544      2.069572      1.589110
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.756951126026
  N      -2.569875      0.713233      5.868398
  Mo     -3.878973      2.130091      4.883211
  N      -4.981286      2.706982      6.599949
  C      -4.754791      3.422178      7.826357
  C      -3.814261      2.652648      8.767902
  N      -2.495950      2.457686      8.210279
  C      -1.877551      1.156957      8.208356
  C      -1.475578      0.646317      6.807408
  C      -1.695265      3.619242      7.924996
  C      -1.369745      3.848085      6.421967
  N      -2.502017      3.678181      5.545407
  H      -0.621377      1.217172      6.421635
  H      -1.148913     -0.403863      6.907614
  H      -0.963492      1.144510      8.835496
  H      -2.585657      0.442084      8.648873
  H      -0.973771      4.872218      6.316119
  H      -0.577025      3.158598      6.103684
  H      -2.222424      4.505135      8.304856
  H      -0.725652      3.569886      8.455699
  H      -5.708552      3.630835      8.340665
  H      -4.296062      4.401255      7.604790
  H      -4.244329      1.667132      8.988572
  H      -3.775778      3.219403      9.719794
  C      -4.349401     -4.429202      8.356866
  C      -5.718667     -4.157243      7.718832
  C      -5.608387     -3.870779      6.244008
  C      -5.767043     -4.875878      5.282804
  C      -5.662390     -4.587940      3.919075
  C      -5.396658     -3.290664      3.492844
  C      -5.221884     -2.272125      4.441253
  C      -4.996564     -0.882345      3.948642
  O      -5.364169     -0.498914      2.848449
  N      -4.337660     -0.002165      4.825954
  C      -3.266845     -0.351863      5.543417
  C      -5.329738     -2.572967      5.804599
  C      -1.329071      8.485998      0.479191
  C      -1.591229      8.563694      1.990452
  C      -2.974742      8.083215      2.348404
  C      -4.066985      8.960501      2.332772
  C      -5.361669      8.501534      2.580065
  C      -5.589188      7.154816      2.850723
  C      -4.505429      6.267074      2.904199
  C      -4.805962      4.822676      3.159149
  O      -5.614435      4.203277      2.487075
  N      -4.135980      4.194188      4.215571
  C      -3.090132      4.664684      4.913892
  C      -3.209619      6.735865      2.649086
  C     -10.151334     -2.147390      6.349931
  C      -8.843668     -2.369129      5.576481
  C      -8.662933     -1.351443      4.479594
  C      -9.242220     -1.553338      3.219410
  C      -9.182376     -0.570950      2.229324
  C      -8.558081      0.645771      2.486586
  C      -7.933523      0.846502      3.723517
  C      -7.363845      2.176251      4.045371
  O      -7.938354      3.217307      3.788618
  N      -6.141487      2.190488      4.801768
  C      -6.177264      2.674407      6.027266
  C      -7.977530     -0.153693      4.704469
  H      -3.865259     -5.299514      7.891952
  H      -3.680690     -3.564153      8.225514
  H      -4.446636     -4.626352      9.433411
  H      -6.384139     -5.019013      7.871844
  H      -6.191678     -3.297754      8.219946
  H      -5.990567     -5.895156      5.605312
  H      -5.800470     -5.382658      3.184784
  H      -5.330262     -3.042817      2.433470
  H      -2.976328     -1.385260      5.782551
  H      -5.261752     -1.772482      6.543902
  H      -0.316684      8.838819      0.238592
  H      -1.427907      7.452429      0.118034
  H      -2.049414      9.104059     -0.074716
  H      -0.842577      7.954824      2.521134
  H      -1.466308      9.602867      2.330503
  H      -3.898852     10.017131      2.113511
  H      -6.200409      9.198473      2.555474
  H      -6.597287      6.777394      3.025141
  H      -2.753871      5.710216      4.936284
  H      -2.367929      6.038641      2.634153
  H     -11.020052     -2.214296      5.680025
  H     -10.165783     -1.151247      6.815286
  H     -10.270783     -2.898993      7.143007
  H      -8.843260     -3.378716      5.137345
  H      -7.993984     -2.328360      6.274577
  H      -9.755755     -2.495606      3.015349
  H      -9.638071     -0.752145      1.255050
  H      -8.529037      1.436245      1.736611
  H      -7.095638      3.045438      6.507670
  H      -7.495487      0.015120      5.670055
  N      -3.247341      1.899161      3.151471
  N      -3.089777      1.791561      1.963079
  H      -2.155489      2.070278      1.598441
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.757972311537
  N      -2.589453      0.716751      5.896585
  Mo     -3.903650      2.128964      4.911101
  N      -4.980543      2.726660      6.641893
  C      -4.734977      3.443774      7.865007
  C      -3.781349      2.676566      8.794345
  N      -2.473519      2.473627      8.214557
  C      -1.856461      1.172239      8.219049
  C      -1.478159      0.651070      6.815891
  C      -1.671012      3.630403      7.913019
  C      -1.361576      3.846477      6.405150
  N      -2.505146      3.672575      5.543805
  H      -0.628839      1.216859      6.412133
  H      -1.151985     -0.399167      6.915722
  H      -0.933580      1.165439      8.833318
  H      -2.559370      0.462349      8.675876
  H      -0.965625      4.869211      6.286023
  H      -0.573099      3.154043      6.082441
  H      -2.190909      4.521250      8.291613
  H      -0.696381      3.580678      8.434721
  H      -5.681729      3.650531      8.393053
  H      -4.282597      4.424150      7.635763
  H      -4.211922      1.693915      9.027184
  H      -3.723798      3.247464      9.742901
  C      -4.325465     -4.447720      8.387910
  C      -5.699405     -4.200991      7.748919
  C      -5.593132     -3.899364      6.276552
  C      -5.725750     -4.902247      5.308336
  C      -5.622459     -4.604294      3.946054
  C      -5.381786     -3.298972      3.528681
  C      -5.230914     -2.282896      4.484049
  C      -5.023045     -0.888242      3.997666
  O      -5.391986     -0.506304      2.897600
  N      -4.369333     -0.003590      4.875852
  C      -3.288965     -0.350018      5.582174
  C      -5.340043     -2.592873      5.845730
  C      -1.359639      8.440227      0.425001
  C      -1.593062      8.524603      1.940715
  C      -2.974492      8.059436      2.326565
  C      -4.057406      8.948910      2.334827
  C      -5.351780      8.504076      2.611147
  C      -5.588345      7.159419      2.886672
  C      -4.513207      6.259766      2.914820
  C      -4.822183      4.817427      3.173531
  O      -5.636503      4.201374      2.504748
  N      -4.153802      4.187982      4.230077
  C      -3.096465      4.657425      4.914047
  C      -3.217805      6.714254      2.631667
  C     -10.169250     -2.208345      6.235985
  C      -8.846723     -2.378440      5.474435
  C      -8.670680     -1.322825      4.413123
  C      -9.240802     -1.488044      3.142893
  C      -9.183006     -0.472928      2.185719
  C      -8.568862      0.739465      2.486396
  C      -7.951970      0.903744      3.732873
  C      -7.388303      2.223862      4.099366
  O      -7.966891      3.271468      3.877994
  N      -6.165680      2.219498      4.853861
  C      -6.183009      2.708035      6.079079
  C      -7.995851     -0.127809      4.681580
  H      -3.821302     -5.303443      7.916693
  H      -3.674981     -3.567630      8.265752
  H      -4.420862     -4.656268      9.462700
  H      -6.342860     -5.080914      7.894117
  H      -6.193806     -3.357704      8.257063
  H      -5.927679     -5.928285      5.624354
  H      -5.740327     -5.397674      3.206527
  H      -5.316141     -3.042817      2.471015
  H      -2.993327     -1.382187      5.820543
  H      -5.287106     -1.795143      6.589897
  H      -0.348714      8.783684      0.164523
  H      -1.474086      7.406329      0.068761
  H      -2.084759      9.063162     -0.117490
  H      -0.840235      7.910591      2.459764
  H      -1.451319      9.563437      2.275703
  H      -3.882309     10.003888      2.112060
  H      -6.183236      9.210390      2.605581
  H      -6.596851      6.793558      3.083241
  H      -2.757288      5.702248      4.927387
  H      -2.383941      6.007780      2.600708
  H     -11.027651     -2.273088      5.552342
  H     -10.211492     -1.227404      6.731377
  H     -10.283199     -2.986549      7.004135
  H      -8.818826     -3.373900      5.004507
  H      -8.007529     -2.341320      6.185203
  H      -9.745354     -2.427425      2.904745
  H      -9.631799     -0.625527      1.203173
  H      -8.540029      1.553807      1.762170
  H      -7.093466      3.088005      6.567307
  H      -7.520072      0.013021      5.654978
  N      -3.296722      1.889316      3.172243
  N      -3.143916      1.782447      1.984456
  H      -2.209407      2.059039      1.617123
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.758844808742
  N      -2.605087      0.716863      5.924228
  Mo     -3.926187      2.124252      4.940661
  N      -4.974355      2.741866      6.686370
  C      -4.708539      3.461133      7.905187
  C      -3.740899      2.696489      8.821085
  N      -2.444674      2.485951      8.217814
  C      -1.828480      1.184139      8.227509
  C      -1.476129      0.652173      6.822129
  C      -1.641732      3.638177      7.898803
  C      -1.350469      3.841524      6.385944
  N      -2.506161      3.663582      5.541373
  H      -0.632554      1.212580      6.399177
  H      -1.150750     -0.398328      6.921296
  H      -0.895922      1.182917      8.827053
  H      -2.524930      0.479294      8.701829
  H      -0.955036      4.862803      6.253079
  H      -0.566690      3.146155      6.057971
  H      -2.154501      4.533639      8.276464
  H      -0.661495      3.588798      8.410175
  H      -5.647391      3.666710      8.447737
  H      -4.262427      4.442383      7.667189
  H      -4.171003      1.716609      9.066582
  H      -3.663518      3.271608      9.765755
  C      -4.304291     -4.456946      8.429235
  C      -5.682959     -4.232257      7.791675
  C      -5.582818     -3.921278      6.320686
  C      -5.695993     -4.923821      5.348997
  C      -5.595799     -4.620629      3.987191
  C      -5.375230     -3.310175      3.574057
  C      -5.241377     -2.294855      4.532862
  C      -5.045902     -0.897767      4.048751
  O      -5.416740     -0.517932      2.948799
  N      -4.397355     -0.008518      4.927396
  C      -3.307192     -0.351440      5.621445
  C      -5.350547     -2.609280      5.893891
  C      -1.405076      8.394458      0.369895
  C      -1.606092      8.484310      1.889966
  C      -2.983395      8.033173      2.306509
  C      -4.056802      8.933897      2.340934
  C      -5.349002      8.502244      2.648618
  C      -5.592996      7.159577      2.929182
  C      -4.526652      6.248890      2.929815
  C      -4.842577      4.808537      3.193030
  O      -5.664218      4.195617      2.529812
  N      -4.171954      4.178393      4.247393
  C      -3.101851      4.646728      4.914474
  C      -3.233444      6.690049      2.616289
  C     -10.184296     -2.270380      6.098272
  C      -8.846921     -2.385571      5.352334
  C      -8.674643     -1.288758      4.333056
  C      -9.232683     -1.411703      3.052325
  C      -9.173711     -0.361929      2.133097
  C      -8.568977      0.842495      2.482604
  C      -7.962840      0.964901      3.739339
  C      -7.405332      2.272048      4.156388
  O      -7.987128      3.326101      3.974014
  N      -6.183183      2.245495      4.909409
  C      -6.182646      2.737581      6.134345
  C      -8.010544     -0.099783      4.651003
  H      -3.784748     -5.300920      7.953168
  H      -3.669476     -3.564785      8.312096
  H      -4.395867     -4.673212      9.502985
  H      -6.307717     -5.126320      7.933129
  H      -6.193546     -3.401786      8.304952
  H      -5.880388     -5.954194      5.662141
  H      -5.698930     -5.413993      3.245255
  H      -5.311644     -3.049232      2.517248
  H      -3.006007     -1.382329      5.858507
  H      -5.308151     -1.812424      6.640135
  H      -0.396970      8.729204      0.087451
  H      -1.535298      7.360549      0.018662
  H      -2.136315      9.022156     -0.158997
  H      -0.847789      7.865280      2.395140
  H      -1.447789      9.522543      2.219741
  H      -3.876047      9.987292      2.114533
  H      -6.173054      9.217244      2.663779
  H      -6.600536      6.804522      3.149863
  H      -2.759916      5.690794      4.918118
  H      -2.407535      5.974985      2.567303
  H     -11.030900     -2.328633      5.399247
  H     -10.255134     -1.308821      6.627529
  H     -10.293269     -3.077978      6.836431
  H      -8.790503     -3.362908      4.847867
  H      -8.019419     -2.356128      6.076892
  H      -9.727904     -2.345597      2.775418
  H      -9.613221     -0.481627      1.141694
  H      -8.537868      1.682246      1.787912
  H      -7.084858      3.127233      6.629996
  H      -7.543101      0.008653      5.632728
  N      -3.345326      1.875812      3.194443
  N      -3.198337      1.769113      2.006935
  H      -2.264611      2.044790      1.635655
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.759646064354
  N      -2.614364      0.721322      5.955202
  Mo     -3.943103      2.121035      4.970813
  N      -4.964288      2.758293      6.730654
  C      -4.679562      3.481151      7.944359
  C      -3.696722      2.721984      8.847583
  N      -2.412182      2.504736      8.221751
  C      -1.794745      1.203606      8.238166
  C      -1.468210      0.659489      6.831762
  C      -1.610634      3.653004      7.884185
  C      -1.336493      3.841854      6.366819
  N      -2.503249      3.657550      5.538565
  H      -0.631078      1.214304      6.388915
  H      -1.142848     -0.390875      6.931295
  H      -0.852618      1.210103      8.822582
  H      -2.483263      0.503603      8.731033
  H      -0.943191      4.861985      6.219143
  H      -0.556059      3.144355      6.035198
  H      -2.118175      4.552776      8.258958
  H      -0.625324      3.606251      8.386310
  H      -5.610770      3.683921      8.501088
  H      -4.242087      4.464053      7.696914
  H      -4.124604      1.744631      9.107125
  H      -3.600517      3.302834      9.787116
  C      -4.300991     -4.480596      8.462097
  C      -5.679983     -4.269364      7.820082
  C      -5.577906     -3.945134      6.351851
  C      -5.672037     -4.943921      5.373569
  C      -5.566626     -4.632607      4.013607
  C      -5.357655     -3.317312      3.609132
  C      -5.240633     -2.305912      4.574429
  C      -5.053609     -0.905788      4.095881
  O      -5.418806     -0.526596      2.993987
  N      -4.416369     -0.012075      4.979923
  C      -3.316725     -0.349686      5.663003
  C      -5.357819     -2.627804      5.933569
  C      -1.454768      8.352575      0.314821
  C      -1.623957      8.447219      1.838453
  C      -2.995762      8.007871      2.285125
  C      -4.060421      8.917987      2.345900
  C      -5.348861      8.497262      2.684899
  C      -5.598001      7.156129      2.970303
  C      -4.539727      6.236313      2.942924
  C      -4.859270      4.797293      3.210507
  O      -5.686461      4.185227      2.552681
  N      -4.186565      4.168912      4.264140
  C      -3.104643      4.637930      4.914134
  C      -3.250299      6.666385      2.599214
  C     -10.218813     -2.322914      5.966353
  C      -8.860938     -2.387174      5.252001
  C      -8.684665     -1.257262      4.270230
  C      -9.221577     -1.344507      2.977215
  C      -9.152086     -0.267555      2.090436
  C      -8.556181      0.927936      2.484701
  C      -7.969331      1.014512      3.753742
  C      -7.417055      2.307851      4.216545
  O      -8.001191      3.366958      4.069342
  N      -6.195523      2.261954      4.967920
  C      -6.177471      2.768335      6.187910
  C      -8.030566     -0.075843      4.634068
  H      -3.768045     -5.313580      7.981053
  H      -3.677254     -3.579363      8.355789
  H      -4.394701     -4.707449      9.533663
  H      -6.290864     -5.174605      7.952359
  H      -6.204919     -3.451033      8.338481
  H      -5.845689     -5.978268      5.680371
  H      -5.655808     -5.423304      3.266786
  H      -5.291122     -3.048905      2.554162
  H      -3.008366     -1.378784      5.898846
  H      -5.326884     -1.833925      6.683964
  H      -0.450385      8.680190      0.010851
  H      -1.598957      7.318537     -0.031238
  H      -2.192610      8.984039     -0.200603
  H      -0.859580      7.824414      2.329983
  H      -1.450966      9.484928      2.162982
  H      -3.875841      9.970197      2.116208
  H      -6.166068      9.219597      2.721006
  H      -6.603316      6.810184      3.215188
  H      -2.761592      5.681675      4.907396
  H      -2.431632      5.944130      2.532154
  H     -11.046440     -2.378854      5.244482
  H     -10.324377     -1.379133      6.521559
  H     -10.328178     -3.154444      6.677650
  H      -8.769467     -3.348186      4.721530
  H      -8.052563     -2.360264      5.997784
  H      -9.707468     -2.272152      2.664312
  H      -9.575306     -0.359375      1.088834
  H      -8.515351      1.787391      1.814780
  H      -7.071557      3.170416      6.688093
  H      -7.577942      0.004901      5.625663
  N      -3.387924      1.863753      3.217805
  N      -3.245292      1.756170      2.030856
  H      -2.310425      2.026865      1.657473
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.760297221817
  N      -2.625385      0.724827      5.989704
  Mo     -3.961265      2.117561      5.004998
  N      -4.952435      2.775511      6.779209
  C      -4.649992      3.501605      7.987844
  C      -3.650926      2.748074      8.876911
  N      -2.379038      2.523684      8.227878
  C      -1.760384      1.223111      8.250670
  C      -1.461825      0.665306      6.843855
  C      -1.579419      3.667605      7.870743
  C      -1.322628      3.840642      6.349130
  N      -2.500505      3.650188      5.537827
  H      -0.631394      1.212996      6.379846
  H      -1.137644     -0.385245      6.944143
  H      -0.808180      1.237270      8.818369
  H      -2.439960      0.528717      8.763536
  H      -0.931296      4.859201      6.185831
  H      -0.546027      3.140383      6.014260
  H      -2.081794      4.571880      8.241816
  H      -0.589025      3.623964      8.363364
  H      -5.573403      3.699748      8.559132
  H      -4.222836      4.486926      7.731678
  H      -4.075764      1.773195      9.150694
  H      -3.535326      3.334531      9.810837
  C      -4.305452     -4.504971      8.496900
  C      -5.683196     -4.305673      7.848127
  C      -5.576927     -3.967828      6.383017
  C      -5.652473     -4.962020      5.397828
  C      -5.540906     -4.642138      4.040164
  C      -5.342925     -3.322204      3.644936
  C      -5.242986     -2.315316      4.617081
  C      -5.064189     -0.911893      4.145594
  O      -5.424203     -0.531650      3.042570
  N      -4.437892     -0.015117      5.036525
  C      -3.328309     -0.348477      5.707377
  C      -5.367813     -2.645412      5.973985
  C      -1.514402      8.302254      0.252905
  C      -1.648040      8.404211      1.779514
  C      -3.012650      7.978149      2.260133
  C      -4.066855      8.898414      2.348592
  C      -5.350025      8.489989      2.722156
  C      -5.604606      7.151047      3.014616
  C      -4.556116      6.221356      2.958146
  C      -4.879312      4.784354      3.233296
  O      -5.712629      4.171724      2.583007
  N      -4.202255      4.159106      4.285522
  C      -3.107641      4.628143      4.916199
  C      -3.271915      6.638921      2.580691
  C     -10.235459     -2.371775      5.823327
  C      -8.859887     -2.386345      5.141019
  C      -8.680783     -1.222735      4.199720
  C      -9.200899     -1.268963      2.897452
  C      -9.124344     -0.162576      2.047853
  C      -8.538503      1.021750      2.489488
  C      -7.968028      1.067722      3.768187
  C      -7.427411      2.345554      4.283367
  O      -8.022541      3.404897      4.184384
  N      -6.204098      2.281157      5.029137
  C      -6.170153      2.797137      6.246145
  C      -8.035721     -0.051876      4.610750
  H      -3.758922     -5.326631      8.011328
  H      -3.692409     -3.595170      8.403359
  H      -4.403200     -4.743230      9.565741
  H      -6.281548     -5.221027      7.969963
  H      -6.222190     -3.499269      8.370830
  H      -5.816615     -6.000053      5.697788
  H      -5.616153     -5.429630      3.288289
  H      -5.272667     -3.046263      2.592082
  H      -3.013391     -1.376163      5.941285
  H      -5.347794     -1.854978      6.728698
  H      -0.514822      8.621379     -0.075387
  H      -1.673960      7.267795     -0.085505
  H      -2.259241      8.937148     -0.248287
  H      -0.877158      7.777958      2.256543
  H      -1.459233      9.441693      2.096234
  H      -3.878326      9.948932      2.113873
  H      -6.159030      9.220264      2.780055
  H      -6.606578      6.815345      3.286524
  H      -2.763103      5.671295      4.898436
  H      -2.461892      5.908773      2.494168
  H     -11.044441     -2.421308      5.079972
  H     -10.373694     -1.448383      6.405227
  H     -10.344683     -3.227700      6.505275
  H      -8.734939     -3.328673      4.584198
  H      -8.070210     -2.365324      5.906673
  H      -9.678544     -2.187686      2.547296
  H      -9.534595     -0.222433      1.038341
  H      -8.492344      1.903162      1.848887
  H      -7.056701      3.209760      6.750750
  H      -7.595833     -0.002295      5.610391
  N      -3.433795      1.850593      3.245215
  N      -3.297141      1.741421      2.058476
  H      -2.361118      2.004418      1.681751
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.760836329199
  N      -2.624079      0.728823      6.021932
  Mo     -3.969263      2.112154      5.036618
  N      -4.935618      2.784835      6.824414
  C      -4.617244      3.514300      8.028268
  C      -3.600936      2.768453      8.903187
  N      -2.340756      2.541607      8.232177
  C      -1.716659      1.243596      8.260766
  C      -1.444123      0.673311      6.854125
  C      -1.546444      3.684135      7.857884
  C      -1.305588      3.843412      6.332691
  N      -2.493078      3.644286      5.537019
  H      -0.621606      1.215428      6.369664
  H      -1.119303     -0.376955      6.954984
  H      -0.754896      1.267880      8.811695
  H      -2.384927      0.552807      8.793044
  H      -0.919011      4.861415      6.154967
  H      -0.530651      3.142611      5.994992
  H      -2.047250      4.590884      8.225216
  H      -0.551595      3.646361      8.342259
  H      -5.533171      3.705784      8.613746
  H      -4.202405      4.502810      7.764093
  H      -4.019723      1.794549      9.189808
  H      -3.468839      3.360098      9.831700
  C      -4.332865     -4.523822      8.535892
  C      -5.704120     -4.329296      7.871752
  C      -5.582697     -3.983619      6.409520
  C      -5.639448     -4.975552      5.420147
  C      -5.510781     -4.651798      4.064678
  C      -5.313786     -3.329598      3.676011
  C      -5.231769     -2.325298      4.652615
  C      -5.055457     -0.920358      4.186388
  O      -5.407040     -0.539126      3.081206
  N      -4.442950     -0.020835      5.086196
  C      -3.324083     -0.348096      5.746612
  C      -5.374494     -2.658929      6.007133
  C      -1.585778      8.257251      0.192106
  C      -1.680904      8.363938      1.721212
  C      -3.035990      7.949077      2.237483
  C      -4.079725      8.878161      2.355952
  C      -5.355517      8.480240      2.765422
  C      -5.613476      7.142992      3.064119
  C      -4.574859      6.204698      2.976113
  C      -4.899039      4.769176      3.258584
  O      -5.740295      4.155715      2.618525
  N      -4.214134      4.147676      4.307388
  C      -3.108162      4.618692      4.918497
  C      -3.297887      6.611538      2.563696
  C     -10.264569     -2.409237      5.683257
  C      -8.870959     -2.383138      5.039093
  C      -8.683163     -1.190754      4.135795
  C      -9.182815     -1.198561      2.824541
  C      -9.092274     -0.067721      2.008747
  C      -8.513042      1.103286      2.493848
  C      -7.963506      1.111283      3.782493
  C      -7.431339      2.371301      4.347135
  O      -8.032198      3.431438      4.289242
  N      -6.209191      2.285287      5.090074
  C      -6.157709      2.816241      6.301584
  C      -8.045166     -0.032453      4.591042
  H      -3.775411     -5.339083      8.051677
  H      -3.724202     -3.609784      8.455884
  H      -4.442315     -4.769614      9.601994
  H      -6.296966     -5.249781      7.982746
  H      -6.254496     -3.529412      8.392641
  H      -5.802125     -6.015287      5.715401
  H      -5.571768     -5.437744      3.309766
  H      -5.231712     -3.049363      2.625010
  H      -3.000340     -1.373900      5.977243
  H      -5.366522     -1.869739      6.763646
  H      -0.592587      8.569237     -0.161796
  H      -1.760179      7.222899     -0.139636
  H      -2.338774      8.895716     -0.292308
  H      -0.902381      7.734226      2.181200
  H      -1.476938      9.400840      2.030711
  H      -3.888912      9.927390      2.116882
  H      -6.156298      9.217450      2.846856
  H      -6.610432      6.816183      3.364298
  H      -2.765086      5.662166      4.890659
  H      -2.496428      5.874479      2.456269
  H     -11.052341     -2.450148      4.916791
  H     -10.433427     -1.505033      6.286926
  H     -10.378466     -3.286001      6.337583
  H      -8.714927     -3.308043      4.460945
  H      -8.102546     -2.369882      5.826282
  H      -9.654617     -2.106562      2.439842
  H      -9.486314     -0.097920      0.991368
  H      -8.455493      2.002709      1.879618
  H      -7.036423      3.240294      6.810094
  H      -7.621292     -0.011640      5.598872
  N      -3.464732      1.839161      3.270710
  N      -3.329590      1.729695      2.084625
  H      -2.391876      1.988424      1.708302
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.761310032004
  N      -2.627041      0.728515      6.053632
  Mo     -3.981694      2.105234      5.072090
  N      -4.916240      2.793405      6.875411
  C      -4.580364      3.524668      8.074559
  C      -3.545577      2.784483      8.931356
  N      -2.299423      2.554464      8.235275
  C      -1.670962      1.258316      8.267091
  C      -1.429104      0.675048      6.860459
  C      -1.510688      3.694976      7.842659
  C      -1.288723      3.840304      6.313748
  N      -2.487536      3.634546      5.536382
  H      -0.615449      1.210124      6.353517
  H      -1.105259     -0.375525      6.961049
  H      -0.698399      1.291316      8.798073
  H      -2.326547      0.571993      8.820461
  H      -0.905865      4.856974      6.120885
  H      -0.517468      3.137564      5.971671
  H      -2.008610      4.604412      8.207284
  H      -0.510509      3.662296      8.316519
  H      -5.487351      3.708684      8.676118
  H      -4.178408      4.516615      7.803280
  H      -3.957983      1.811518      9.230309
  H      -3.394477      3.379864      9.854611
  C      -4.355224     -4.529715      8.587207
  C      -5.722200     -4.342963      7.911945
  C      -5.591033     -3.993832      6.451342
  C      -5.632688     -4.985945      5.460937
  C      -5.493050     -4.661733      4.106605
  C      -5.299960     -3.338258      3.720034
  C      -5.232566     -2.334034      4.697912
  C      -5.060350     -0.928377      4.234082
  O      -5.406552     -0.547182      3.127504
  N      -4.455728     -0.027104      5.139837
  C      -3.326510     -0.350641      5.786231
  C      -5.386199     -2.667986      6.051263
  C      -1.670662      8.203940      0.126330
  C      -1.721551      8.316461      1.657019
  C      -3.064777      7.915434      2.213574
  C      -4.094998      8.855050      2.364033
  C      -5.361560      8.470088      2.812991
  C      -5.624085      7.135354      3.119819
  C      -4.598327      6.186792      2.998662
  C      -4.924935      4.753580      3.290591
  O      -5.776400      4.140116      2.663553
  N      -4.229509      4.135246      4.333860
  C      -3.110396      4.606410      4.922294
  C      -3.330391      6.580422      2.547492
  C     -10.272381     -2.452103      5.509713
  C      -8.863204     -2.380901      4.904204
  C      -8.669495     -1.153055      4.050575
  C      -9.150720     -1.111130      2.732978
  C      -9.051088      0.050460      1.962466
  C      -8.482267      1.203618      2.500527
  C      -7.952163      1.162945      3.796526
  C      -7.435950      2.400497      4.421965
  O      -8.051125      3.454820      4.419267
  N      -6.212223      2.293437      5.156962
  C      -6.143330      2.831441      6.366220
  C      -8.041505     -0.011602      4.559035
  H      -3.787650     -5.338971      8.104593
  H      -3.752584     -3.610964      8.516498
  H      -4.472399     -4.780635      9.651310
  H      -6.308652     -5.268372      8.016776
  H      -6.282537     -3.548422      8.430317
  H      -5.792230     -6.026573      5.754863
  H      -5.542362     -5.448094      3.351250
  H      -5.210258     -3.056830      2.669964
  H      -2.995612     -1.375383      6.012005
  H      -5.386756     -1.878265      6.807374
  H      -0.685415      8.506647     -0.256717
  H      -1.862686      7.169976     -0.196934
  H      -2.431850      8.846994     -0.338916
  H      -0.935417      7.682149      2.097433
  H      -1.499879      9.352540      1.957125
  H      -3.901015      9.902340      2.119010
  H      -6.151800      9.215507      2.919241
  H      -6.614690      6.819343      3.451147
  H      -2.767187      5.649508      4.883295
  H      -2.539919      5.835068      2.417330
  H     -11.039394     -2.475805      4.721717
  H     -10.471192     -1.574078      6.142210
  H     -10.389366     -3.354706      6.127395
  H      -8.677145     -3.281751      4.297475
  H      -8.115500     -2.384337      5.711257
  H      -9.614927     -2.004454      2.306816
  H      -9.430502      0.058570      0.939090
  H      -8.417883      2.126112      1.922227
  H      -7.014314      3.263125      6.881199
  H      -7.632969     -0.027556      5.573382
  N      -3.504057      1.825838      3.299703
  N      -3.372965      1.716717      2.113589
  H      -2.434381      1.969741      1.735431
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.761734990028
  N      -2.620077      0.727514      6.081214
  Mo     -3.986099      2.096463      5.104665
  N      -4.893241      2.794333      6.922594
  C      -4.541518      3.526928      8.117588
  C      -3.488028      2.793404      8.956050
  N      -2.255025      2.564329      8.236269
  C      -1.619193      1.271511      8.269759
  C      -1.405488      0.677343      6.863447
  C      -1.474588      3.705407      7.827995
  C      -1.270373      3.839552      6.295999
  N      -2.479129      3.625866      5.535652
  H      -0.601744      1.207377      6.335616
  H      -1.080856     -0.373075      6.963215
  H      -0.636720      1.314498      8.781213
  H      -2.260550      0.587692      8.842538
  H      -0.893101      4.855710      6.089860
  H      -0.501323      3.136570      5.949468
  H      -1.972417      4.615645      8.190740
  H      -0.469550      3.679678      8.292072
  H      -5.439750      3.701956      8.734725
  H      -4.153576      4.522846      7.840525
  H      -3.891829      1.819995      9.265252
  H      -3.320664      3.391546      9.874747
  C      -4.392141     -4.526434      8.644043
  C      -5.752354     -4.341886      7.954432
  C      -5.606206     -3.996121      6.494586
  C      -5.635728     -4.991672      5.506770
  C      -5.479562     -4.672481      4.152953
  C      -5.282198     -3.350133      3.764299
  C      -5.226814     -2.343157      4.740052
  C      -5.052873     -0.938821      4.275321
  O      -5.392015     -0.558595      3.166583
  N      -4.455962     -0.035833      5.186599
  C      -3.317150     -0.354585      5.820196
  C      -5.396672     -2.671876      6.092684
  C      -1.762294      8.156256      0.065198
  C      -1.768851      8.272086      1.596410
  C      -3.098577      7.882900      2.192209
  C      -4.115645      8.831467      2.373655
  C      -5.371403      8.457573      2.860923
  C      -5.636520      7.125025      3.175766
  C      -4.623317      6.167792      3.022542
  C      -4.950143      4.736485      3.323831
  O      -5.812096      4.122607      2.711080
  N      -4.241721      4.121467      4.359802
  C      -3.111188      4.594389      4.926188
  C      -3.365966      6.550092      2.533754
  C     -10.279105     -2.490672      5.335117
  C      -8.857022     -2.378848      4.767303
  C      -8.657836     -1.116709      3.965954
  C      -9.121658     -1.023891      2.644604
  C      -9.011888      0.166314      1.920407
  C      -8.450947      1.298389      2.509712
  C      -7.940051      1.208196      3.810728
  C      -7.436898      2.420146      4.494436
  O      -8.063115      3.467771      4.542536
  N      -6.212767      2.290528      5.221807
  C      -6.125447      2.836366      6.428129
  C      -8.039313      0.005274      4.526718
  H      -3.818574     -5.335100      8.167508
  H      -3.789896     -3.606893      8.579805
  H      -4.520425     -4.777375      9.706871
  H      -6.338458     -5.267926      8.055576
  H      -6.318669     -3.547037      8.465718
  H      -5.798567     -6.031267      5.802611
  H      -5.519392     -5.461602      3.399913
  H      -5.180367     -3.071587      2.714508
  H      -2.978095     -1.378041      6.040163
  H      -5.404110     -1.878983      6.845487
  H      -0.786177      8.451126     -0.346327
  H      -1.970747      7.123150     -0.250709
  H      -2.531679      8.804008     -0.379667
  H      -0.975171      7.633051      2.016034
  H      -1.530565      9.307010      1.887815
  H      -3.920036      9.877080      2.122792
  H      -6.151400      9.209966      2.991162
  H      -6.619465      6.818274      3.537358
  H      -2.769973      5.637734      4.876909
  H      -2.586077      5.797618      2.381790
  H     -11.026895     -2.492499      4.528468
  H     -10.504282     -1.640853      5.996637
  H     -10.399227     -3.418400      5.913809
  H      -8.644815     -3.253646      4.131585
  H      -8.128501     -2.404213      5.591614
  H      -9.579367     -1.900213      2.177959
  H      -9.377144      0.213400      0.892911
  H      -8.378236      2.242204      1.967974
  H      -6.988778      3.274437      6.950233
  H      -7.645619     -0.048142      5.545684
  N      -3.531442      1.813671      3.326495
  N      -3.401617      1.706101      2.140542
  H      -2.462217      1.956775      1.762694
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.762117064619
  N      -2.612006      0.724975      6.108353
  Mo     -3.989632      2.086962      5.138515
  N      -4.866976      2.794728      6.970940
  C      -4.499918      3.528128      8.161807
  C      -3.427598      2.801002      8.980529
  N      -2.208606      2.573047      8.236579
  C      -1.565448      1.283533      8.270380
  C      -1.380872      0.678164      6.864987
  C      -1.437430      3.714735      7.812072
  C      -1.251560      3.837509      6.277190
  N      -2.470271      3.616385      5.534477
  H      -0.587849      1.202928      6.315938
  H      -1.055543     -0.372058      6.964075
  H      -0.573051      1.336241      8.761063
  H      -2.191609      0.602412      8.862797
  H      -0.879552      4.852810      6.057690
  H      -0.485314      3.133713      5.926163
  H      -1.935448      4.625539      8.173042
  H      -0.427375      3.696522      8.265616
  H      -5.388946      3.693471      8.794678
  H      -4.126505      4.528228      7.879821
  H      -3.822221      1.826988      9.299537
  H      -3.243778      3.401447      9.894631
  C      -4.432185     -4.523054      8.704034
  C      -5.786388     -4.336541      8.003154
  C      -5.627485     -3.995644      6.543587
  C      -5.650772     -4.995147      5.559326
  C      -5.479884     -4.682557      4.205821
  C      -5.274471     -3.362469      3.813645
  C      -5.225589     -2.351958      4.786053
  C      -5.047237     -0.949617      4.318814
  O      -5.377902     -0.571167      3.207298
  N      -4.455987     -0.045060      5.234578
  C      -3.307515     -0.359605      5.854281
  C      -5.409484     -2.673912      6.138486
  C      -1.863321      8.108868      0.004164
  C      -1.823631      8.227246      1.534600
  C      -3.137778      7.849489      2.170574
  C      -4.141030      8.806426      2.382548
  C      -5.384155      8.443172      2.908587
  C      -5.650671      7.112958      3.232466
  C      -4.650668      6.147664      3.047832
  C      -4.976648      4.718309      3.359286
  O      -5.850124      4.104095      2.762930
  N      -4.253521      4.106896      4.386720
  C      -3.111656      4.581474      4.929731
  C      -3.405700      6.519049      2.520875
  C     -10.275268     -2.527155      5.144962
  C      -8.840620     -2.373329      4.620720
  C      -8.637145     -1.077036      3.876677
  C      -9.081861     -0.930607      2.553568
  C      -8.962680      0.287968      1.880005
  C      -8.411905      1.395809      2.522878
  C      -7.921775      1.253353      3.826948
  C      -7.433287      2.436168      4.570038
  O      -8.073126      3.472509      4.671524
  N      -6.207324      2.286267      5.287404
  C      -6.103774      2.838501      6.491466
  C      -8.030728      0.022499      4.492288
  H      -3.856534     -5.333339      8.232845
  H      -3.827526     -3.604870      8.644258
  H      -4.569940     -4.772866      9.765908
  H      -6.375134     -5.261085      8.102483
  H      -6.354712     -3.539079      8.507982
  H      -5.820001     -6.032866      5.858067
  H      -5.514716     -5.474870      3.455939
  H      -5.161941     -3.088365      2.763813
  H      -2.961280     -1.382112      6.067980
  H      -5.419384     -1.877402      6.887333
  H      -0.897811      8.396224     -0.436596
  H      -2.088177      7.076880     -0.304085
  H      -2.640882      8.761420     -0.418917
  H      -1.022525      7.583298      1.932000
  H      -1.568680      9.260829      1.816631
  H      -3.944744      9.850255      2.125013
  H      -6.153446      9.202092      3.062343
  H      -6.624575      6.815070      3.624652
  H      -2.772218      5.624818      4.869222
  H      -2.636869      5.759836      2.347348
  H     -11.001652     -2.505004      4.319283
  H     -10.529725     -1.709000      5.835125
  H     -10.397531     -3.479880      5.681015
  H      -8.599273     -3.218583      3.956072
  H      -8.133732     -2.423478      5.462853
  H      -9.530994     -1.787570      2.044587
  H      -9.312347      0.376250      0.849812
  H      -8.331249      2.360625      2.020717
  H      -6.960441      3.281306      7.020142
  H      -7.653055     -0.071001      5.514416
  N      -3.559132      1.800321      3.354694
  N      -3.431740      1.694369      2.168515
  H      -2.491497      1.940831      1.790253
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.762429502114
  N      -2.597383      0.722607      6.130281
  Mo     -3.985648      2.076602      5.164553
  N      -4.841525      2.790800      7.007466
  C      -4.464709      3.525432      8.195294
  C      -3.376273      2.805999      8.998148
  N      -2.168107      2.581982      8.235408
  C      -1.515694      1.296834      8.269797
  C      -1.353362      0.681399      6.866265
  C      -1.407568      3.726125      7.798220
  C      -1.234384      3.838905      6.261439
  N      -2.459476      3.609152      5.531409
  H      -0.570413      1.202876      6.299813
  H      -1.025603     -0.367953      6.965797
  H      -0.515630      1.360308      8.742996
  H      -2.127199      0.616927      8.878622
  H      -0.867955      4.853796      6.030965
  H      -0.468903      3.135167      5.908725
  H      -1.909364      4.635979      8.156195
  H      -0.394174      3.717701      8.244620
  H      -5.346786      3.680597      8.840271
  H      -4.105394      4.529726      7.909861
  H      -3.761037      1.830467      9.324418
  H      -3.181367      3.408482      9.908666
  C      -4.479204     -4.520854      8.759588
  C      -5.824780     -4.326852      8.044421
  C      -5.648513     -3.993516      6.585125
  C      -5.667728     -4.997976      5.605726
  C      -5.478044     -4.694385      4.252904
  C      -5.259502     -3.377940      3.855977
  C      -5.216007     -2.362510      4.823487
  C      -5.029985     -0.963108      4.351788
  O      -5.349528     -0.588031      3.236244
  N      -4.445502     -0.056006      5.271759
  C      -3.289423     -0.364990      5.881193
  C      -5.416645     -2.675508      6.175715
  C      -1.951953      8.077332     -0.042247
  C      -1.873913      8.192695      1.486863
  C      -3.173992      7.821734      2.154452
  C      -4.166427      8.783879      2.391856
  C      -5.397916      8.427130      2.948372
  C      -5.663777      7.098228      3.278194
  C      -4.674092      6.127975      3.067574
  C      -4.996893      4.699657      3.387014
  O      -5.879755      4.084581      2.805263
  N      -4.259501      4.091969      4.406071
  C      -3.109614      4.569827      4.929274
  C      -3.440596      6.492547      2.510313
  C     -10.271583     -2.551986      4.987129
  C      -8.829635     -2.365975      4.494918
  C      -8.624886     -1.042420      3.800812
  C      -9.059900     -0.848375      2.480764
  C      -8.933271      0.392839      1.851756
  C      -8.384818      1.476263      2.537080
  C      -7.907053      1.287292      3.839537
  C      -7.425704      2.441551      4.631103
  O      -8.074589      3.467527      4.778012
  N      -6.198271      2.271981      5.339140
  C      -6.081412      2.833320      6.539887
  C      -8.023896      0.034276      4.460145
  H      -3.904506     -5.336191      8.296179
  H      -3.867718     -3.607091      8.704243
  H      -4.629849     -4.767270      9.820421
  H      -6.421149     -5.246703      8.141787
  H      -6.392134     -3.523246      8.540354
  H      -5.847895     -6.032724      5.908101
  H      -5.509100     -5.490705      3.507218
  H      -5.132847     -3.110476      2.806114
  H      -2.936329     -1.386351      6.089755
  H      -5.428182     -1.874530      6.919539
  H      -0.996042      8.360295     -0.506003
  H      -2.189933      7.047377     -0.347244
  H      -2.735928      8.735034     -0.444891
  H      -1.067042      7.543577      1.863535
  H      -1.605615      9.224297      1.763764
  H      -3.970993      9.826774      2.130242
  H      -6.158824      9.190182      3.121721
  H      -6.629184      6.805925      3.694732
  H      -2.773344      5.613544      4.858641
  H      -2.680391      5.728974      2.318998
  H     -10.983521     -2.507309      4.149926
  H     -10.546386     -1.761733      5.701455
  H     -10.393648     -3.524426      5.486443
  H      -8.567782     -3.184744      3.805432
  H      -8.137633     -2.440009      5.347756
  H      -9.505964     -1.685976      1.938092
  H      -9.274485      0.517958      0.822587
  H      -8.297568      2.457598      2.069288
  H      -6.933169      3.280808      7.072132
  H      -7.654939     -0.095776      5.481410
  N      -3.571813      1.786981      3.376701
  N      -3.443203      1.683057      2.190473
  H      -2.500890      1.925115      1.815116
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.762699409402
  N      -2.580741      0.715345      6.143894
  Mo     -3.978058      2.062765      5.182197
  N      -4.815724      2.781860      7.032986
  C      -4.432905      3.516670      8.219204
  C      -3.330472      2.804130      9.007860
  N      -2.131243      2.585523      8.229457
  C      -1.469371      1.304853      8.263292
  C      -1.325965      0.680180      6.861868
  C      -1.381906      3.732969      7.781886
  C      -1.217523      3.836548      6.243820
  N      -2.446921      3.599037      5.523162
  H      -0.552603      1.199260      6.280270
  H      -0.995408     -0.368161      6.962271
  H      -0.462710      1.378811      8.720286
  H      -2.066474      0.625484      8.886709
  H      -0.855419      4.850843      6.004144
  H      -0.452429      3.132389      5.891328
  H      -1.889534      4.640955      8.136094
  H      -0.366248      3.735633      8.223208
  H      -5.309461      3.661391      8.873923
  H      -4.086654      4.525047      7.931981
  H      -3.705556      1.826464      9.338809
  H      -3.127440      3.407395      9.916113
  C      -4.526230     -4.503110      8.823006
  C      -5.863595     -4.301788      8.094984
  C      -5.671838     -3.984030      6.634266
  C      -5.692557     -4.997803      5.664715
  C      -5.487104     -4.710163      4.311134
  C      -5.253527     -3.400082      3.902691
  C      -5.210115     -2.375169      4.860155
  C      -5.013459     -0.981077      4.378059
  O      -5.322773     -0.612298      3.257909
  N      -4.432421     -0.070566      5.299374
  C      -3.269762     -0.374609      5.899423
  C      -5.423681     -2.672526      6.213936
  C      -2.034044      8.067423     -0.073156
  C      -1.922309      8.170940      1.454594
  C      -3.209173      7.801053      2.147321
  C      -4.193458      8.765052      2.408936
  C      -5.414019      8.409933      2.989139
  C      -5.677202      7.080754      3.319517
  C      -4.695190      6.108747      3.084597
  C      -5.012755      4.680129      3.407918
  O      -5.904754      4.065272      2.840063
  N      -4.260792      4.074664      4.417353
  C      -3.104634      4.555513      4.922767
  C      -3.472502      6.471381      2.503452
  C     -10.255148     -2.572992      4.843448
  C      -8.811431     -2.360458      4.368105
  C      -8.609825     -1.012361      3.721899
  C      -9.046042     -0.771079      2.410399
  C      -8.917335      0.491224      1.825747
  C      -8.366281      1.548888      2.548223
  C      -7.890788      1.313799      3.843616
  C      -7.414013      2.438703      4.679622
  O      -8.071554      3.452565      4.870294
  N      -6.183777      2.251193      5.376903
  C      -6.057512      2.820106      6.575476
  C      -8.008924      0.040015      4.418959
  H      -3.955391     -5.326944      8.370299
  H      -3.905994     -3.595493      8.766953
  H      -4.688549     -4.740716      9.883968
  H      -6.470180     -5.214499      8.195569
  H      -6.426725     -3.488017      8.578757
  H      -5.885880     -6.027444      5.975772
  H      -5.518558     -5.513855      3.573607
  H      -5.114715     -3.145350      2.851410
  H      -2.911561     -1.395215      6.103616
  H      -5.432886     -1.863806      6.948981
  H      -1.087133      8.349558     -0.555197
  H      -2.283453      7.041225     -0.381118
  H      -2.823240      8.731842     -0.453650
  H      -1.110709      7.515357      1.808979
  H      -1.642882      9.199247      1.732577
  H      -4.000388      9.808311      2.147598
  H      -6.168644      9.174594      3.181120
  H      -6.634479      6.790227      3.755366
  H      -2.771109      5.599386      4.842648
  H      -2.718816      5.705991      2.295021
  H     -10.961920     -2.504293      4.003663
  H     -10.539931     -1.809952      5.582782
  H     -10.373651     -3.562819      5.307927
  H      -8.539434     -3.152886      3.652430
  H      -8.124978     -2.460174      5.222801
  H      -9.493650     -1.588067      1.838614
  H      -9.258403      0.653124      0.801760
  H      -8.276763      2.545505      2.114745
  H      -6.906350      3.270609      7.109403
  H      -7.640852     -0.126659      5.435076
  N      -3.577399      1.769976      3.391337
  N      -3.446659      1.668643      2.204751
  H      -2.501697      1.904279      1.833281
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.762965776047
  N      -2.552947      0.706518      6.148607
  Mo     -3.958500      2.047819      5.190527
  N      -4.786763      2.765272      7.045444
  C      -4.404370      3.498321      8.232898
  C      -3.290541      2.792897      9.011134
  N      -2.095764      2.585384      8.222832
  C      -1.421438      1.310858      8.253342
  C      -1.290620      0.679680      6.853411
  C      -1.360851      3.739678      7.769826
  C      -1.198617      3.837146      6.231428
  N      -2.428426      3.591554      5.513928
  H      -0.526333      1.199384      6.260560
  H      -0.955117     -0.366849      6.954862
  H      -0.409694      1.396851      8.696323
  H      -2.003191      0.629016      8.888308
  H      -0.840512      4.851605      5.986620
  H      -0.431701      3.133677      5.881791
  H      -1.879908      4.642815      8.119488
  H      -0.344839      3.757603      8.210009
  H      -5.278271      3.631316      8.893399
  H      -4.070017      4.510992      7.946738
  H      -3.654825      1.811239      9.342089
  H      -3.086089      3.395003      9.919850
  C      -4.582636     -4.478451      8.887330
  C      -5.909406     -4.257708      8.146276
  C      -5.699912     -3.963662      6.682950
  C      -5.733457     -4.989782      5.727292
  C      -5.512377     -4.725212      4.372076
  C      -5.253342     -3.425735      3.946680
  C      -5.199414     -2.387821      4.889520
  C      -4.984331     -1.001995      4.391315
  O      -5.281253     -0.642034      3.265395
  N      -4.404180     -0.087501      5.311879
  C      -3.237314     -0.386089      5.906027
  C      -5.424573     -2.662749      6.246377
  C      -2.107094      8.076980     -0.089221
  C      -1.968715      8.164353      1.437285
  C      -3.244138      7.789341      2.147670
  C      -4.226203      8.750459      2.426426
  C      -5.437835      8.391257      3.021393
  C      -5.694369      7.060734      3.350575
  C      -4.714000      6.091640      3.099493
  C      -5.022735      4.661890      3.425914
  O      -5.922737      4.045838      2.872460
  N      -4.252704      4.058246      4.422684
  C      -3.093879      4.543674      4.914848
  C      -3.500160      6.458124      2.502901
  C     -10.237527     -2.592662      4.725870
  C      -8.796085     -2.360326      4.253446
  C      -8.599852     -0.992443      3.648861
  C      -9.046203     -0.708199      2.349932
  C      -8.918373      0.571842      1.805392
  C      -8.358498      1.604187      2.556762
  C      -7.875894      1.326787      3.840798
  C      -7.395287      2.423014      4.712822
  O      -8.055630      3.428266      4.938993
  N      -6.162169      2.216517      5.399897
  C      -6.029722      2.793699      6.596420
  C      -7.992657      0.036010      4.374964
  H      -4.025552     -5.318752      8.448374
  H      -3.943698     -3.584515      8.826885
  H      -4.758582     -4.701030      9.949200
  H      -6.537126     -5.155242      8.253571
  H      -6.458224     -3.425464      8.614548
  H      -5.948884     -6.010978      6.050856
  H      -5.553035     -5.538585      3.645912
  H      -5.103056     -3.190032      2.892804
  H      -2.874771     -1.406086      6.106353
  H      -5.424085     -1.843688      6.969416
  H      -1.167993      8.361942     -0.584316
  H      -2.364515      7.055043     -0.403891
  H      -2.900868      8.747322     -0.448818
  H      -1.152827      7.503386      1.770800
  H      -1.682415      9.189319      1.720262
  H      -4.038703      9.794917      2.166480
  H      -6.190925      9.153904      3.226220
  H      -6.644952      6.767277      3.798640
  H      -2.764391      5.588194      4.827513
  H      -2.748630      5.694386      2.281997
  H     -10.946987     -2.501543      3.890712
  H     -10.522931     -1.853415      5.488533
  H     -10.350742     -3.596319      5.160640
  H      -8.523418     -3.129246      3.513005
  H      -8.107095     -2.484025      5.102566
  H      -9.500756     -1.504891      1.755717
  H      -9.266276      0.767464      0.789733
  H      -8.268087      2.613270      2.154307
  H      -6.877583      3.245848      7.130033
  H      -7.618339     -0.164177      5.382489
  N      -3.562012      1.754737      3.398404
  N      -3.425356      1.657480      2.211428
  H      -2.477461      1.889548      1.846966
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763199074895
  N      -2.518729      0.693021      6.141314
  Mo     -3.931363      2.034657      5.194467
  N      -4.748880      2.744820      7.053039
  C      -4.367918      3.470114      8.244747
  C      -3.245354      2.766577      9.012266
  N      -2.052500      2.574438      8.216948
  C      -1.367446      1.305367      8.234672
  C      -1.250048      0.672325      6.833709
  C      -1.334715      3.737766      7.761228
  C      -1.174649      3.834625      6.222666
  N      -2.404498      3.585847      5.506567
  H      -0.494416      1.194085      6.231718
  H      -0.910206     -0.372735      6.934416
  H      -0.349903      1.400495      8.661787
  H      -1.932451      0.618652      8.879286
  H      -0.817630      4.849404      5.977709
  H      -0.407342      3.131242      5.873951
  H      -1.866752      4.633714      8.109410
  H      -0.318170      3.772297      8.199339
  H      -5.239892      3.592889      8.909428
  H      -4.040378      4.486403      7.963694
  H      -3.599669      1.779490      9.337609
  H      -3.042482      3.363192      9.924960
  C      -4.640425     -4.443179      8.953329
  C      -5.959055     -4.188812      8.209345
  C      -5.741489     -3.925383      6.741128
  C      -5.806715     -4.965049      5.802697
  C      -5.580931     -4.729122      4.443675
  C      -5.289034     -3.444820      3.995709
  C      -5.205468     -2.392323      4.920027
  C      -4.963042     -1.018473      4.399718
  O      -5.251111     -0.667954      3.268980
  N      -4.371630     -0.102474      5.313526
  C      -3.202085     -0.400139      5.899872
  C      -5.431084     -2.639565      6.282511
  C      -2.184477      8.094632     -0.094489
  C      -2.025755      8.171949      1.430559
  C      -3.290614      7.786776      2.153920
  C      -4.279355      8.739378      2.436916
  C      -5.483885      8.370642      3.038980
  C      -5.726589      7.038845      3.371861
  C      -4.738627      6.078403      3.119005
  C      -5.033296      4.647664      3.451991
  O      -5.944345      4.028615      2.920816
  N      -4.237889      4.046412      4.430195
  C      -3.078473      4.536019      4.912789
  C      -3.531746      6.454516      2.514624
  C     -10.216699     -2.609132      4.601733
  C      -8.772685     -2.366260      4.143281
  C      -8.571247     -0.983878      3.575463
  C      -9.015648     -0.661520      2.285327
  C      -8.885304      0.633493      1.778672
  C      -8.325585      1.642365      2.560441
  C      -7.844791      1.326785      3.836106
  C      -7.364164      2.396731      4.740549
  O      -8.031387      3.390029      4.998385
  N      -6.125819      2.178848      5.416802
  C      -5.993465      2.757395      6.614801
  C      -7.962747      0.021871      4.331265
  H      -4.112109     -5.307808      8.526634
  H      -3.972327     -3.572080      8.880339
  H      -4.823311     -4.644597     10.018084
  H      -6.618355     -5.061616      8.330271
  H      -6.478440     -3.330495      8.663679
  H      -6.050503     -5.974192      6.143015
  H      -5.645718     -5.552948      3.731371
  H      -5.136862     -3.233360      2.937262
  H      -2.839233     -1.421137      6.095133
  H      -5.407506     -1.809203      6.991530
  H      -1.252829      8.385162     -0.599937
  H      -2.444133      7.074628     -0.412815
  H      -2.984398      8.765654     -0.438408
  H      -1.203900      7.510917      1.748436
  H      -1.739457      9.196064      1.716164
  H      -4.103179      9.784811      2.173602
  H      -6.242633      9.126831      3.246167
  H      -6.671997      6.737498      3.825284
  H      -2.751914      5.581006      4.820488
  H      -2.775913      5.696685      2.289406
  H     -10.921519     -2.496833      3.765448
  H     -10.505867     -1.888779      5.380712
  H     -10.332625     -3.622974      5.010993
  H      -8.497018     -3.116198      3.384878
  H      -8.088447     -2.512477      4.992218
  H      -9.471924     -1.439176      1.667951
  H      -9.231441      0.859294      0.768815
  H      -8.231708      2.662104      2.187612
  H      -6.842122      3.206729      7.149091
  H      -7.591322     -0.207796      5.333305
  N      -3.536853      1.745007      3.401854
  N      -3.397310      1.653187      2.213451
  H      -2.449338      1.888443      1.852981
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763285255362
  N      -2.481121      0.683249      6.114912
  Mo     -3.899168      2.024402      5.175127
  N      -4.726742      2.715484      7.032005
  C      -4.353147      3.433465      8.229930
  C      -3.229965      2.730571      8.997776
  N      -2.030522      2.557722      8.208617
  C      -1.335421      1.294350      8.214255
  C      -1.214625      0.668212      6.809855
  C      -1.327057      3.732468      7.761369
  C      -1.162088      3.838864      6.223969
  N      -2.386794      3.587644      5.500027
  H      -0.461803      1.197490      6.210974
  H      -0.868851     -0.375328      6.908812
  H      -0.317020      1.395601      8.637727
  H      -1.891249      0.598991      8.857529
  H      -0.807532      4.856512      5.987701
  H      -0.390621      3.139856      5.875767
  H      -1.872601      4.619334      8.111547
  H      -0.312315      3.780004      8.202465
  H      -5.227890      3.550693      8.891696
  H      -4.026057      4.451443      7.955088
  H      -3.577279      1.737239      9.311297
  H      -3.038801      3.319975      9.917569
  C      -4.703518     -4.382332      8.993607
  C      -6.005919     -4.105936      8.229422
  C      -5.764342     -3.881797      6.759000
  C      -5.837921     -4.939375      5.841773
  C      -5.591626     -4.735478      4.481176
  C      -5.274558     -3.465622      4.010206
  C      -5.186750     -2.395677      4.913720
  C      -4.923585     -1.034260      4.373753
  O      -5.200554     -0.694584      3.237172
  N      -4.326745     -0.116136      5.280927
  C      -3.160267     -0.411462      5.870401
  C      -5.427024     -2.612051      6.278022
  C      -2.182306      8.133147     -0.061119
  C      -2.037379      8.200571      1.465951
  C      -3.306450      7.800561      2.173802
  C      -4.311864      8.740739      2.438804
  C      -5.520721      8.357679      3.022534
  C      -5.750949      7.023758      3.354885
  C      -4.746022      6.075837      3.122401
  C      -5.029796      4.643377      3.455623
  O      -5.943475      4.022091      2.932098
  N      -4.219280      4.040945      4.420907
  C      -3.066923      4.536684      4.911112
  C      -3.534986      6.466624      2.535500
  C     -10.210895     -2.628892      4.602444
  C      -8.777927     -2.390409      4.108404
  C      -8.582534     -1.001720      3.553005
  C      -9.050215     -0.662441      2.275583
  C      -8.928702      0.639138      1.783271
  C      -8.353661      1.637533      2.566923
  C      -7.850599      1.305701      3.829931
  C      -7.358339      2.365315      4.740770
  O      -8.023967      3.355614      5.014309
  N      -6.114253      2.139065      5.404648
  C      -5.974216      2.712485      6.604470
  C      -7.959982     -0.005389      4.310115
  H      -4.196841     -5.271806      8.592676
  H      -4.008904     -3.532789      8.908299
  H      -4.903467     -4.553932     10.060467
  H      -6.694635     -4.953948      8.360423
  H      -6.503679     -3.221905      8.657794
  H      -6.103297     -5.936856      6.199678
  H      -5.661494     -5.572637      3.785168
  H      -5.106400     -3.279970      2.949257
  H      -2.796125     -1.432377      6.064145
  H      -5.398351     -1.767847      6.970177
  H      -1.247950      8.432335     -0.556264
  H      -2.433679      7.113990     -0.388409
  H      -2.982972      8.802119     -0.407082
  H      -1.214451      7.542101      1.785975
  H      -1.761406      9.224680      1.761168
  H      -4.145472      9.787679      2.175328
  H      -6.292686      9.104156      3.215259
  H      -6.699422      6.710342      3.793264
  H      -2.745817      5.583799      4.824178
  H      -2.766882      5.718081      2.321763
  H     -10.936914     -2.499904      3.787066
  H     -10.473488     -1.916902      5.398334
  H     -10.323431     -3.647163      5.001353
  H      -8.529144     -3.131940      3.332678
  H      -8.071544     -2.553577      4.936147
  H      -9.518413     -1.431658      1.656679
  H      -9.293628      0.878066      0.783175
  H      -8.266452      2.662104      2.206413
  H      -6.821821      3.154143      7.146720
  H      -7.573275     -0.246890      5.303400
  N      -3.489265      1.744847      3.384676
  N      -3.340688      1.660617      2.196291
  H      -2.395355      1.915815      1.842690
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763394071396
  N      -2.478945      0.684707      6.100600
  Mo     -3.896421      2.030571      5.167156
  N      -4.722705      2.720559      7.022191
  C      -4.349724      3.435222      8.221328
  C      -3.230960      2.727101      8.991538
  N      -2.027332      2.555337      8.208047
  C      -1.337020      1.290038      8.205921
  C      -1.215019      0.668030      6.799473
  C      -1.323704      3.729406      7.760064
  C      -1.161230      3.839659      6.222260
  N      -2.386202      3.593530      5.497965
  H      -0.459870      1.197723      6.203848
  H      -0.869970     -0.375533      6.898606
  H      -0.318252      1.386098      8.629887
  H      -1.894701      0.593541      8.846373
  H      -0.803410      4.857034      5.989667
  H      -0.391958      3.139475      5.871502
  H      -1.866558      4.616441      8.113814
  H      -0.307580      3.775040      8.198149
  H      -5.225702      3.557706      8.880485
  H      -4.015222      4.451415      7.948728
  H      -3.580925      1.733356      9.300739
  H      -3.043309      3.313677      9.913886
  C      -4.696830     -4.401997      8.982454
  C      -6.003299     -4.106459      8.232947
  C      -5.774616     -3.877148      6.760600
  C      -5.863995     -4.930527      5.840172
  C      -5.629412     -4.722840      4.478065
  C      -5.307395     -3.453674      4.008816
  C      -5.203001     -2.387269      4.914638
  C      -4.934590     -1.026796      4.372844
  O      -5.213524     -0.687308      3.236345
  N      -4.329742     -0.109277      5.273371
  C      -3.164049     -0.407926      5.861665
  C      -5.433053     -2.607165      6.280775
  C      -2.160638      8.154712     -0.037060
  C      -2.034234      8.224425      1.491584
  C      -3.309596      7.817391      2.184109
  C      -4.326119      8.750654      2.430421
  C      -5.540265      8.360330      2.998190
  C      -5.764390      7.026006      3.332631
  C      -4.748369      6.085029      3.119986
  C      -5.029049      4.652451      3.454033
  O      -5.944164      4.031028      2.933166
  N      -4.215550      4.048974      4.416145
  C      -3.066120      4.544398      4.911582
  C      -3.532225      6.483457      2.548859
  C     -10.220529     -2.617624      4.634246
  C      -8.783028     -2.402106      4.142901
  C      -8.571025     -1.023223      3.570933
  C      -9.021642     -0.699949      2.283407
  C      -8.889929      0.593941      1.775022
  C      -8.321872      1.600733      2.552485
  C      -7.833030      1.284394      3.825208
  C      -7.345692      2.357599      4.722249
  O      -8.015433      3.348262      4.982335
  N      -6.098965      2.148833      5.388745
  C      -5.969554      2.715831      6.591846
  C      -7.952288     -0.019566      4.321980
  H      -4.206031     -5.297042      8.574196
  H      -3.992226     -3.561830      8.891422
  H      -4.887363     -4.573571     10.051063
  H      -6.700630     -4.947139      8.366989
  H      -6.486298     -3.218705      8.670462
  H      -6.132618     -5.927651      6.196649
  H      -5.712154     -5.556673      3.779475
  H      -5.148741     -3.265641      2.946749
  H      -2.804720     -1.429803      6.059025
  H      -5.392357     -1.766254      6.976301
  H      -1.222008      8.457976     -0.521557
  H      -2.403102      7.133829     -0.365832
  H      -2.960566      8.819160     -0.393323
  H      -1.211511      7.570819      1.821917
  H      -1.767973      9.250358      1.789348
  H      -4.164263      9.797733      2.164596
  H      -6.320995      9.101297      3.176341
  H      -6.716641      6.706166      3.757934
  H      -2.743921      5.591448      4.827787
  H      -2.755428      5.740558      2.347326
  H     -10.941750     -2.489755      3.814435
  H     -10.477841     -1.892939      5.420377
  H     -10.346692     -3.629551      5.045062
  H      -8.540354     -3.156105      3.377307
  H      -8.081648     -2.562831      4.974936
  H      -9.484829     -1.476103      1.669390
  H      -9.242309      0.820441      0.767564
  H      -8.228100      2.620578      2.179994
  H      -6.820270      3.153067      7.132949
  H      -7.577602     -0.249118      5.322679
  N      -3.489774      1.749090      3.376856
  N      -3.351384      1.661573      2.187124
  H      -2.408234      1.913207      1.824986
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763437622987
  N      -2.482310      0.686090      6.094940
  Mo     -3.900571      2.034964      5.167016
  N      -4.723547      2.723722      7.024141
  C      -4.345790      3.435381      8.223521
  C      -3.228698      2.722591      8.992140
  N      -2.024551      2.550520      8.209473
  C      -1.338027      1.283386      8.201968
  C      -1.218424      0.665618      6.793339
  C      -1.319594      3.723725      7.761101
  C      -1.163580      3.838775      6.222668
  N      -2.390979      3.596461      5.501548
  H      -0.462099      1.195439      6.199208
  H      -0.874812     -0.378762      6.890142
  H      -0.318445      1.375230      8.625066
  H      -1.896930      0.586185      8.840679
  H      -0.805218      4.856530      5.992484
  H      -0.396259      3.139046      5.866499
  H      -1.857468      4.611616      8.120414
  H      -0.301274      3.764495      8.194476
  H      -5.220410      3.561426      8.883881
  H      -4.007072      4.450499      7.952164
  H      -3.580916      1.728941      9.299175
  H      -3.040013      3.306991      9.915667
  C      -4.687157     -4.405992      8.973627
  C      -5.997644     -4.107480      8.232155
  C      -5.776590     -3.874934      6.759260
  C      -5.865000     -4.927508      5.837462
  C      -5.636925     -4.716507      4.474447
  C      -5.320694     -3.445208      4.006389
  C      -5.215035     -2.380616      4.914197
  C      -4.947298     -1.019657      4.374252
  O      -5.230927     -0.678341      3.239258
  N      -4.337482     -0.103742      5.271774
  C      -3.171317     -0.405498      5.858144
  C      -5.440865     -2.603146      6.280457
  C      -2.148470      8.141559     -0.032403
  C      -2.032457      8.221455      1.496652
  C      -3.312236      7.817597      2.183146
  C      -4.331925      8.751082      2.416085
  C      -5.549406      8.362670      2.978844
  C      -5.773541      7.030174      3.320926
  C      -4.754511      6.089129      3.121662
  C      -5.036697      4.658517      3.461742
  O      -5.956090      4.037865      2.946510
  N      -4.220767      4.054202      4.420886
  C      -3.072099      4.549188      4.918832
  C      -3.535177      6.485918      2.555703
  C     -10.217914     -2.614520      4.636255
  C      -8.777580     -2.403048      4.151003
  C      -8.561358     -1.025510      3.576806
  C      -8.998878     -0.707524      2.283191
  C      -8.864966      0.585187      1.771731
  C      -8.307691      1.596169      2.552117
  C      -7.831423      1.284851      3.830965
  C      -7.353238      2.361191      4.728925
  O      -8.031413      3.344746      4.994243
  N      -6.106020      2.159364      5.394016
  C      -5.972552      2.721926      6.597591
  C      -7.953083     -0.017903      4.331044
  H      -4.200450     -5.301982      8.562273
  H      -3.981292     -3.567172      8.878151
  H      -4.871370     -4.577397     10.043465
  H      -6.695027     -4.947804      8.368159
  H      -6.477186     -3.220126      8.674339
  H      -6.128487     -5.926302      6.193377
  H      -5.719625     -5.549350      3.774553
  H      -5.166625     -3.254065      2.944154
  H      -2.814166     -1.428042      6.055886
  H      -5.398825     -1.763526      6.977732
  H      -1.206907      8.442576     -0.512798
  H      -2.387585      7.117946     -0.355614
  H      -2.946821      8.802607     -0.398627
  H      -1.211191      7.570926      1.836691
  H      -1.769371      9.249530      1.789969
  H      -4.169852      9.796542      2.143729
  H      -6.332516      9.103595      3.146835
  H      -6.728050      6.711378      3.742055
  H      -2.750607      5.596820      4.839426
  H      -2.755613      5.743302      2.363593
  H     -10.934997     -2.486632      3.812694
  H     -10.477231     -1.887574      5.419717
  H     -10.348295     -3.625405      5.048615
  H      -8.532788     -3.159006      3.388055
  H      -8.080444     -2.563509      4.987053
  H      -9.453337     -1.487127      1.666850
  H      -9.207360      0.807390      0.759792
  H      -8.213107      2.615465      2.177728
  H      -6.821101      3.155439      7.145217
  H      -7.588036     -0.243249      5.336421
  N      -3.496942      1.756107      3.375839
  N      -3.362533      1.668948      2.186079
  H      -2.423119      1.929491      1.819435
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763483852705
  N      -2.478274      0.686023      6.079436
  Mo     -3.900887      2.035065      5.158396
  N      -4.717055      2.723588      7.018400
  C      -4.336212      3.432992      8.218008
  C      -3.219716      2.716960      8.984115
  N      -2.014642      2.546639      8.202634
  C      -1.330941      1.278303      8.188277
  C      -1.214424      0.664504      6.777428
  C      -1.311352      3.719499      7.751393
  C      -1.164899      3.838735      6.212045
  N      -2.394799      3.598330      5.495103
  H      -0.458035      1.195377      6.184294
  H      -0.870470     -0.380114      6.872440
  H      -0.309916      1.366905      8.608671
  H      -1.889102      0.579821      8.826287
  H      -0.807575      4.857283      5.983597
  H      -0.399134      3.140333      5.849833
  H      -1.844348      4.607742      8.117083
  H      -0.289906      3.757024      8.177446
  H      -5.209673      3.560708      8.879625
  H      -3.995424      4.447811      7.948016
  H      -3.572477      1.722459      9.287732
  H      -3.030916      3.298441      9.909463
  C      -4.712689     -4.400802      8.979855
  C      -6.017385     -4.094037      8.231536
  C      -5.787011     -3.868172      6.759175
  C      -5.866973     -4.925087      5.841274
  C      -5.629488     -4.719450      4.478816
  C      -5.312102     -3.449324      4.007757
  C      -5.214206     -2.381329      4.912366
  C      -4.944365     -1.022509      4.369717
  O      -5.221374     -0.685787      3.231424
  N      -4.337906     -0.103882      5.265447
  C      -3.171064     -0.405380      5.850205
  C      -5.449265     -2.598296      6.277608
  C      -2.130691      8.159863     -0.009060
  C      -2.030622      8.235374      1.521426
  C      -3.316719      7.827193      2.193578
  C      -4.343209      8.756723      2.412491
  C      -5.565341      8.364010      2.962492
  C      -5.787015      7.031312      3.305296
  C      -4.761457      6.094055      3.120486
  C      -5.044206      4.663764      3.460873
  O      -5.968181      4.047011      2.948472
  N      -4.225426      4.055031      4.414674
  C      -3.078831      4.551560      4.916706
  C      -3.537719      6.495462      2.566992
  C     -10.221527     -2.608458      4.657491
  C      -8.781499     -2.411954      4.164535
  C      -8.556805     -1.037637      3.585601
  C      -8.980178     -0.726311      2.285586
  C      -8.838313      0.563137      1.767883
  C      -8.286713      1.577726      2.548191
  C      -7.824903      1.272614      3.833837
  C      -7.355327      2.352322      4.732475
  O      -8.041792      3.328867      5.001809
  N      -6.103692      2.163248      5.391214
  C      -5.967602      2.722584      6.595167
  C      -7.955183     -0.026777      4.340588
  H      -4.233020     -5.304244      8.576435
  H      -3.998167     -3.569445      8.881099
  H      -4.902376     -4.563307     10.050170
  H      -6.722789     -4.927736      8.367122
  H      -6.491227     -3.200961      8.668294
  H      -6.131501     -5.922808      6.199555
  H      -5.706115     -5.555269      3.781731
  H      -5.151219     -3.261340      2.945911
  H      -2.815382     -1.427839      6.051048
  H      -5.411783     -1.755958      6.972002
  H      -1.184716      8.463553     -0.479092
  H      -2.364847      7.136618     -0.337252
  H      -2.926341      8.820589     -0.381791
  H      -1.211643      7.585321      1.867829
  H      -1.772662      9.263029      1.820831
  H      -4.182691      9.802236      2.139229
  H      -6.353772      9.101669      3.119805
  H      -6.744612      6.708696      3.716391
  H      -2.760301      5.600520      4.843617
  H      -2.752370      5.756585      2.383989
  H     -10.941214     -2.475003      3.837023
  H     -10.469658     -1.877253      5.440648
  H     -10.359893     -3.617161      5.072744
  H      -8.547519     -3.171574      3.401997
  H      -8.081899     -2.577146      4.997840
  H      -9.429195     -1.508997      1.669066
  H      -9.169738      0.779915      0.751081
  H      -8.186668      2.594976      2.169469
  H      -6.815438      3.149416      7.149123
  H      -7.600456     -0.247078      5.350896
  N      -3.504666      1.756394      3.365238
  N      -3.378956      1.669927      2.174768
  H      -2.444479      1.936909      1.799926
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763525634851
  N      -2.468462      0.687009      6.066188
  Mo     -3.897584      2.034621      5.154007
  N      -4.705343      2.721321      7.018951
  C      -4.320111      3.427455      8.219157
  C      -3.199944      2.710256      8.978523
  N      -1.995657      2.544485      8.194885
  C      -1.311905      1.276520      8.172420
  C      -1.202157      0.665983      6.759432
  C      -1.296959      3.718243      7.739435
  C      -1.161223      3.840471      6.199033
  N      -2.394429      3.600390      5.488294
  H      -0.448470      1.198574      6.164389
  H      -0.856395     -0.378266      6.851432
  H      -0.288327      1.364980      8.586535
  H      -1.865420      0.576001      8.812218
  H      -0.806189      4.859918      5.970809
  H      -0.396839      3.143735      5.830651
  H      -1.826871      4.605852      8.111138
  H      -0.272184      3.754886      8.157325
  H      -5.190869      3.552127      8.884907
  H      -3.981890      4.443688      7.951280
  H      -3.550134      1.713933      9.279103
  H      -3.009756      3.288447      9.905690
  C      -4.747555     -4.397365      9.000502
  C      -6.043966     -4.074474      8.244695
  C      -5.802970     -3.856847      6.772683
  C      -5.878484     -4.919078      5.860418
  C      -5.630664     -4.722194      4.498523
  C      -5.307717     -3.455434      4.022030
  C      -5.214531     -2.382187      4.920944
  C      -4.939754     -1.026891      4.372166
  O      -5.210853     -0.696306      3.230605
  N      -4.334121     -0.104253      5.264934
  C      -3.163954     -0.404588      5.844687
  C      -5.459175     -2.590411      6.286024
  C      -2.138443      8.166389     -0.000354
  C      -2.040466      8.236644      1.530520
  C      -3.328446      7.829613      2.199846
  C      -4.356489      8.759117      2.411709
  C      -5.580009      8.367397      2.959508
  C      -5.801299      7.035953      3.307049
  C      -4.774234      6.098600      3.129931
  C      -5.059356      4.670373      3.476071
  O      -5.994605      4.059257      2.976724
  N      -4.229961      4.055768      4.416364
  C      -3.083636      4.553649      4.915975
  C      -3.549284      6.499245      2.578174
  C     -10.222053     -2.608627      4.636910
  C      -8.781008     -2.420423      4.143264
  C      -8.547307     -1.044429      3.572062
  C      -8.951646     -0.728377      2.267144
  C      -8.800715      0.562597      1.755780
  C      -8.258539      1.574098      2.547073
  C      -7.816502      1.263925      3.838279
  C      -7.357101      2.337746      4.750193
  O      -8.056162      3.300513      5.036756
  N      -6.101581      2.156922      5.400654
  C      -5.958924      2.715856      6.604303
  C      -7.956100     -0.036638      4.339189
  H      -4.280048     -5.310476      8.604610
  H      -4.019857     -3.577900      8.899874
  H      -4.944293     -4.550658     10.070927
  H      -6.761840     -4.897610      8.379812
  H      -6.507016     -3.173154      8.675996
  H      -6.147523     -5.914154      6.222730
  H      -5.703677     -5.562145      3.806022
  H      -5.139156     -3.273775      2.960309
  H      -2.808560     -1.426790      6.047427
  H      -5.424159     -1.744063      6.975619
  H      -1.191019      8.468996     -0.468184
  H      -2.374765      7.144738     -0.331952
  H      -2.931838      8.830265     -0.372316
  H      -1.223519      7.583567      1.875984
  H      -1.780441      9.262691      1.833769
  H      -4.196077      9.803653      2.134600
  H      -6.369680      9.104880      3.111365
  H      -6.759713      6.713741      3.716498
  H      -2.769766      5.604386      4.849151
  H      -2.762438      5.760957      2.399333
  H     -10.941445     -2.464385      3.818003
  H     -10.463215     -1.879986      5.424636
  H     -10.368052     -3.618597      5.046484
  H      -8.553363     -3.176979      3.375890
  H      -8.082152     -2.595531      4.975120
  H      -9.392662     -1.508637      1.641809
  H      -9.117018      0.782928      0.734917
  H      -8.150345      2.592082      2.173006
  H      -6.804762      3.135961      7.166309
  H      -7.615441     -0.260781      5.353592
  N      -3.511879      1.758561      3.358277
  N      -3.392957      1.674789      2.167040
  H      -2.460861      1.941982      1.786661
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763566818091
  N      -2.460674      0.687958      6.054471
  Mo     -3.898396      2.033564      5.154155
  N      -4.691144      2.718072      7.027779
  C      -4.299428      3.419610      8.228651
  C      -3.172507      2.701567      8.976467
  N      -1.972390      2.540870      8.185675
  C      -1.287605      1.273614      8.153700
  C      -1.189117      0.666872      6.738168
  C      -1.279781      3.716038      7.725142
  C      -1.157968      3.841367      6.183561
  N      -2.396202      3.600893      5.482014
  H      -0.440716      1.201830      6.138690
  H      -0.841214     -0.377203      6.824373
  H      -0.260460      1.362791      8.558615
  H      -1.834181      0.570719      8.796779
  H      -0.806979      4.862100      5.954646
  H      -0.395096      3.147259      5.807222
  H      -1.806538      4.602533      8.104002
  H      -0.250909      3.751975      8.132784
  H      -5.165703      3.537078      8.901532
  H      -3.967523      4.438681      7.963571
  H      -3.518734      1.703144      9.274653
  H      -2.977435      3.275798      9.905134
  C      -4.790222     -4.382957      9.032547
  C      -6.075687     -4.049398      8.262706
  C      -5.818421     -3.843474      6.791760
  C      -5.884220     -4.913646      5.887910
  C      -5.622536     -4.728858      4.527054
  C      -5.295596     -3.466165      4.042543
  C      -5.212157     -2.385124      4.932984
  C      -4.933630     -1.033926      4.376298
  O      -5.197005     -0.710914      3.231133
  N      -4.332560     -0.105878      5.269083
  C      -3.157821     -0.404098      5.840008
  C      -5.469795     -2.581285      6.297633
  C      -2.163487      8.158577     -0.005024
  C      -2.056337      8.223701      1.525389
  C      -3.343033      7.824557      2.201911
  C      -4.366253      8.759356      2.413785
  C      -5.588894      8.375376      2.968782
  C      -5.814060      7.046729      3.323845
  C      -4.791786      6.103906      3.147308
  C      -5.083427      4.679339      3.502425
  O      -6.035012      4.077498      3.022294
  N      -4.240933      4.056463      4.424938
  C      -3.092008      4.554749      4.918871
  C      -3.567735      6.496939      2.587854
  C     -10.220931     -2.610567      4.588215
  C      -8.777812     -2.426743      4.098686
  C      -8.533617     -1.045665      3.544681
  C      -8.912082     -0.716595      2.235359
  C      -8.749377      0.579015      1.739822
  C      -8.220650      1.582320      2.550784
  C      -7.805564      1.258934      3.847261
  C      -7.360263      2.319211      4.783769
  O      -8.077844      3.259297      5.098946
  N      -6.098234      2.147581      5.420738
  C      -5.948140      2.704942      6.625213
  C      -7.957220     -0.045777      4.333240
  H      -4.330168     -5.304347      8.647296
  H      -4.051835     -3.572994      8.932930
  H      -4.998590     -4.526432     10.102120
  H      -6.804259     -4.863443      8.396130
  H      -6.531997     -3.140204      8.684449
  H      -6.157036     -5.905523      6.256113
  H      -5.687867     -5.575099      3.841488
  H      -5.116228     -3.293396      2.981107
  H      -2.801280     -1.426033      6.042297
  H      -5.441155     -1.728636      6.979612
  H      -1.216671      8.455917     -0.477379
  H      -2.408684      7.139611     -0.338223
  H      -2.954289      8.828968     -0.370723
  H      -1.242140      7.563888      1.864432
  H      -1.786859      9.246991      1.829901
  H      -4.202770      9.801869      2.130940
  H      -6.374847      9.116850      3.120439
  H      -6.771927      6.730316      3.738951
  H      -2.783429      5.607437      4.859420
  H      -2.784525      5.754999      2.408422
  H     -10.937931     -2.450789      3.770122
  H     -10.457429     -1.889663      5.384421
  H     -10.375058     -3.624278      4.985350
  H      -8.554035     -3.175232      3.322363
  H      -8.081827     -2.616229      4.929728
  H      -9.342065     -1.490137      1.594223
  H      -9.045339      0.809617      0.715132
  H      -8.101325      2.602890      2.188009
  H      -6.791929      3.116334      7.196487
  H      -7.636514     -0.280176      5.351848
  N      -3.528886      1.762804      3.354179
  N      -3.418689      1.684924      2.161735
  H      -2.491636      1.958968      1.774598
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763596913046
  N      -2.458041      0.692163      6.045771
  Mo     -3.902301      2.036400      5.155536
  N      -4.684624      2.717149      7.036250
  C      -4.287400      3.414393      8.237800
  C      -3.155152      2.695579      8.976609
  N      -1.958609      2.539027      8.179719
  C      -1.272794      1.272583      8.139768
  C      -1.182222      0.670541      6.721775
  C      -1.270481      3.715778      7.716593
  C      -1.158106      3.844434      6.174316
  N      -2.400114      3.603871      5.479481
  H      -0.438314      1.208386      6.119392
  H      -0.832397     -0.373309      6.801886
  H      -0.243370      1.361959      8.538753
  H      -1.814636      0.567174      8.784045
  H      -0.810554      4.866435      5.945758
  H      -0.395934      3.153009      5.791811
  H      -1.795679      4.600864      8.100858
  H      -0.238891      3.751340      8.117288
  H      -5.150011      3.526003      8.916407
  H      -3.960097      4.435540      7.975024
  H      -3.498451      1.695685      9.273245
  H      -2.956108      3.266841      9.906318
  C      -4.810125     -4.374066      9.052566
  C      -6.089810     -4.036170      8.274868
  C      -5.824265     -3.835389      6.804570
  C      -5.883346     -4.909960      5.905366
  C      -5.615733     -4.731330      4.544998
  C      -5.289316     -3.470361      4.055796
  C      -5.212237     -2.384812      4.941265
  C      -4.933625     -1.035588      4.379454
  O      -5.192193     -0.717455      3.232355
  N      -4.335134     -0.103353      5.272536
  C      -3.156124     -0.400066      5.835679
  C      -5.475587     -2.574823      6.306007
  C      -2.182748      8.137239     -0.015718
  C      -2.063616      8.202432      1.513701
  C      -3.348801      7.817164      2.201019
  C      -4.362989      8.761431      2.414398
  C      -5.584893      8.390604      2.979696
  C      -5.818365      7.065981      3.343908
  C      -4.804950      6.113742      3.166425
  C      -5.106240      4.693839      3.531592
  O      -6.074439      4.102427      3.071657
  N      -4.252761      4.062595      4.437642
  C      -3.101036      4.559411      4.925551
  C      -3.581633      6.493690      2.596332
  C     -10.224730     -2.611435      4.549444
  C      -8.779449     -2.433370      4.064126
  C      -8.524316     -1.049223      3.523304
  C      -8.877249     -0.710793      2.209407
  C      -8.703218      0.587865      1.726492
  C      -8.188095      1.584962      2.553808
  C      -7.799139      1.252309      3.855694
  C      -7.367088      2.302538      4.811784
  O      -8.101770      3.221308      5.149358
  N      -6.098723      2.142723      5.437104
  C      -5.944218      2.696637      6.643590
  C      -7.962480     -0.055240      4.330148
  H      -4.351994     -5.298146      8.671558
  H      -4.067801     -3.567541      8.955692
  H      -5.025255     -4.514599     10.121180
  H      -6.822807     -4.846559      8.406827
  H      -6.543864     -3.123774      8.692050
  H      -6.156129     -5.900576      6.276988
  H      -5.676006     -5.581135      3.863388
  H      -5.105164     -3.302338      2.994399
  H      -2.798314     -1.421818      6.037014
  H      -5.451538     -1.718438      6.983423
  H      -1.236709      8.425590     -0.495128
  H      -2.439685      7.120454     -0.346652
  H      -2.969908      8.814739     -0.376120
  H      -1.253542      7.534852      1.847412
  H      -1.781169      9.223206      1.815093
  H      -4.193056      9.800984      2.124541
  H      -6.363781      9.139323      3.132228
  H      -6.776033      6.759612      3.766850
  H      -2.796066      5.613478      4.872720
  H      -2.805526      5.744615      2.415807
  H     -10.938899     -2.438708      3.731518
  H     -10.457259     -1.896086      5.351809
  H     -10.387030     -3.627580      4.936966
  H      -8.559428     -3.176270      3.281384
  H      -8.086325     -2.634532      4.894726
  H      -9.296159     -1.479216      1.554942
  H      -8.979628      0.826210      0.698101
  H      -8.058961      2.607187      2.199606
  H      -6.786811      3.100441      7.221842
  H      -7.662444     -0.297222      5.353281
  N      -3.546478      1.772286      3.352222
  N      -3.444455      1.699856      2.158561
  H      -2.521315      1.978720      1.765901
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763640994493
  N      -2.456529      0.701378      6.031530
  Mo     -3.911311      2.044417      5.159324
  N      -4.678437      2.714862      7.051681
  C      -4.272688      3.404178      8.254853
  C      -3.132172      2.683687      8.979280
  N      -1.941703      2.535067      8.172012
  C      -1.253371      1.270506      8.118059
  C      -1.174129      0.678425      6.695296
  C      -1.261176      3.715988      7.708119
  C      -1.161835      3.852192      6.165312
  N      -2.409131      3.611670      5.479563
  H      -0.437602      1.222355      6.089502
  H      -0.821019     -0.365068      6.764088
  H      -0.220880      1.359896      8.508974
  H      -1.788093      0.559723      8.762333
  H      -0.820085      4.876729      5.939397
  H      -0.399972      3.166100      5.772977
  H      -1.786036      4.597451      8.100954
  H      -0.226165      3.752272      8.099782
  H      -5.129623      3.506959      8.942044
  H      -3.951498      4.428246      7.996129
  H      -3.470679      1.681247      9.272817
  H      -2.926948      3.249673      9.910913
  C      -4.828217     -4.354458      9.074705
  C      -6.102506     -4.012921      8.289507
  C      -5.830062     -3.819815      6.819413
  C      -5.883456     -4.900221      5.926681
  C      -5.611785     -4.729866      4.566229
  C      -5.286403     -3.471409      4.069998
  C      -5.214183     -2.380164      4.948769
  C      -4.934498     -1.034009      4.380141
  O      -5.187377     -0.720829      3.231246
  N      -4.339749     -0.096686      5.274795
  C      -3.155059     -0.391423      5.825317
  C      -5.481907     -2.561892      6.314016
  C      -2.208977      8.088457     -0.035769
  C      -2.069982      8.159896      1.491560
  C      -3.352989      7.802612      2.197724
  C      -4.349627      8.765333      2.411575
  C      -5.570846      8.420578      2.994398
  C      -5.821246      7.104113      3.376139
  C      -4.824957      6.133808      3.199377
  C      -5.144440      4.722790      3.582787
  O      -6.138011      4.149413      3.154742
  N      -4.275135      4.077540      4.463145
  C      -3.118227      4.570964      4.942682
  C      -3.602306      6.487774      2.611222
  C     -10.233218     -2.614658      4.492134
  C      -8.784155     -2.448218      4.014074
  C      -8.509549     -1.060089      3.493670
  C      -8.819030     -0.707973      2.172669
  C      -8.626080      0.594835      1.709492
  C      -8.134423      1.582392      2.562260
  C      -7.789465      1.236232      3.872586
  C      -7.380922      2.271829      4.857820
  O      -8.144426      3.152150      5.230829
  N      -6.101442      2.136725      5.463454
  C      -5.941609      2.681954      6.674367
  C      -7.972628     -0.075220      4.328995
  H      -4.371675     -5.280845      8.697486
  H      -4.082511     -3.550785      8.980750
  H      -5.049925     -4.492412     10.142295
  H      -6.840307     -4.818948      8.421710
  H      -6.553491     -3.096484      8.701084
  H      -6.155655     -5.888986      6.303663
  H      -5.668046     -5.584231      3.889988
  H      -5.098832     -3.309992      3.008139
  H      -2.794257     -1.413042      6.022476
  H      -5.461483     -1.700488      6.985110
  H      -1.264107      8.358757     -0.527842
  H      -2.486525      7.074490     -0.358566
  H      -2.988988      8.777203     -0.390356
  H      -1.268237      7.479483      1.819509
  H      -1.764498      9.176960      1.783126
  H      -4.166572      9.798757      2.108088
  H      -6.335945      9.183418      3.146784
  H      -6.779152      6.817710      3.812218
  H      -2.817687      5.626758      4.900509
  H      -2.840168      5.724476      2.430813
  H     -10.941933     -2.420690      3.674226
  H     -10.459195     -1.907753      5.303815
  H     -10.410163     -3.634019      4.864496
  H      -8.571168     -3.182694      3.221523
  H      -8.096000     -2.669043      4.843895
  H      -9.218775     -1.468586      1.497450
  H      -8.869734      0.844934      0.675573
  H      -7.990739      2.607114      2.221465
  H      -6.783164      3.070787      7.264100
  H      -7.708425     -0.328839      5.359249
  N      -3.576260      1.794744      3.350872
  N      -3.487946      1.733398      2.155112
  H      -2.572731      2.025676      1.754001
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763686001034
  N      -2.453149      0.710322      6.018361
  Mo     -3.917618      2.052356      5.163404
  N      -4.671433      2.712294      7.066280
  C      -4.257356      3.394749      8.270395
  C      -3.109431      2.672924      8.981993
  N      -1.924568      2.531759      8.165310
  C      -1.233992      1.269099      8.098110
  C      -1.165066      0.686239      6.671014
  C      -1.251374      3.716878      7.701215
  C      -1.163771      3.860275      6.158147
  N      -2.415696      3.619665      5.480428
  H      -0.435047      1.235568      6.062368
  H      -0.809171     -0.356883      6.729877
  H      -0.198767      1.358357      8.481735
  H      -1.762244      0.553241      8.742095
  H      -0.827260      4.887176      5.935139
  H      -0.402148      3.179243      5.756817
  H      -1.776522      4.594693      8.101652
  H      -0.213511      3.754680      8.085093
  H      -5.108912      3.490995      8.965215
  H      -3.940594      4.420937      8.014784
  H      -3.443434      1.668231      9.273005
  H      -2.898680      3.234474      9.915095
  C      -4.845381     -4.335686      9.090771
  C      -6.115483     -3.990563      8.300185
  C      -5.837911     -3.804160      6.830215
  C      -5.888182     -4.889056      5.942548
  C      -5.613063     -4.725357      4.582007
  C      -5.286879     -3.469187      4.080459
  C      -5.217090     -2.373774      4.954172
  C      -4.934616     -1.030598      4.380567
  O      -5.180061     -0.721262      3.229611
  N      -4.342014     -0.089867      5.276390
  C      -3.152236     -0.383171      5.815581
  C      -5.488522     -2.548812      6.319630
  C      -2.236336      8.039979     -0.053299
  C      -2.079892      8.120906      1.471806
  C      -3.360250      7.788984      2.194936
  C      -4.341910      8.767435      2.407184
  C      -5.561790      8.446000      3.005958
  C      -5.825859      7.137556      3.405495
  C      -4.844215      6.151974      3.231207
  C      -5.178147      4.749373      3.632451
  O      -6.194475      4.192640      3.236508
  N      -4.294345      4.092119      4.488809
  C      -3.132931      4.582489      4.960374
  C      -3.622839      6.482756      2.626819
  C     -10.248320     -2.612292      4.439248
  C      -8.793713     -2.462105      3.972740
  C      -8.495254     -1.072392      3.470030
  C      -8.757314     -0.710178      2.141701
  C      -8.541508      0.594583      1.695083
  C      -8.073190      1.573859      2.570513
  C      -7.776496      1.217585      3.889632
  C      -7.391145      2.240684      4.899608
  O      -8.180341      3.083784      5.302703
  N      -6.102286      2.132083      5.487800
  C      -5.937693      2.669018      6.702518
  C      -7.983641     -0.095590      4.330882
  H      -4.390813     -5.264179      8.716339
  H      -4.096522     -3.534694      8.998808
  H      -5.071943     -4.471473     10.157630
  H      -6.857832     -4.792333      8.433077
  H      -6.563062     -3.070405      8.707172
  H      -6.161014     -5.876082      6.323693
  H      -5.667397     -5.583070      3.909829
  H      -5.096681     -3.313013      3.018236
  H      -2.788478     -1.404682      6.008352
  H      -5.469752     -1.683590      6.985858
  H      -1.293097      8.293921     -0.557140
  H      -2.530974      7.027617     -0.365894
  H      -3.010547      8.736841     -0.404776
  H      -1.285125      7.430860      1.796715
  H      -1.755312      9.135342      1.751871
  H      -4.148216      9.794760      2.089814
  H      -6.315033      9.220873      3.156792
  H      -6.783365      6.868913      3.853538
  H      -2.836061      5.639643      4.927425
  H      -2.872628      5.707289      2.448240
  H     -10.948075     -2.398078      3.618647
  H     -10.469367     -1.911305      5.257418
  H     -10.443255     -3.633074      4.798573
  H      -8.586665     -3.190457      3.173032
  H      -8.114017     -2.702314      4.804315
  H      -9.137549     -1.464117      1.447989
  H      -8.749097      0.853660      0.655459
  H      -7.912561      2.599624      2.240705
  H      -6.778058      3.043815      7.302792
  H      -7.758300     -0.358525      5.368160
  N      -3.601496      1.816700      3.350494
  N      -3.526770      1.765598      2.153014
  H      -2.620133      2.073223      1.743899
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763740698468
  N      -2.449460      0.719162      6.006143
  Mo     -3.922971      2.060353      5.168120
  N      -4.663967      2.709777      7.081171
  C      -4.241792      3.385348      8.286223
  C      -3.086854      2.662111      8.985251
  N      -1.907491      2.528262      8.159592
  C      -1.214950      1.267435      8.079338
  C      -1.156015      0.693818      6.648049
  C      -1.241407      3.717556      7.695668
  C      -1.165090      3.868237      6.152505
  N      -2.421396      3.627633      5.482418
  H      -0.432256      1.248490      6.036925
  H      -0.797611     -0.348943      6.697009
  H      -0.177155      1.356423      8.456000
  H      -1.737066      0.546597      8.722763
  H      -0.833658      4.897458      5.932627
  H      -0.403711      3.192279      5.742408
  H      -1.766842      4.591694      8.103598
  H      -0.200872      3.756808      8.072078
  H      -5.088060      3.475108      8.988371
  H      -3.929273      4.413598      8.033850
  H      -3.416605      1.655234      9.273591
  H      -2.870739      3.219190      9.919826
  C      -4.864058     -4.316768      9.105353
  C      -6.129671     -3.967830      8.309058
  C      -5.846459     -3.788090      6.839431
  C      -5.893563     -4.877306      5.956681
  C      -5.614489     -4.720089      4.596218
  C      -5.287040     -3.466201      4.089726
  C      -5.219743     -2.366852      4.958625
  C      -4.934004     -1.026607      4.380624
  O      -5.171509     -0.720709      3.227677
  N      -4.343703     -0.082874      5.278144
  C      -3.149238     -0.374994      5.806366
  C      -5.495384     -2.535381      6.324061
  C      -2.266461      7.990263     -0.071796
  C      -2.092382      8.081407      1.450760
  C      -3.369198      7.774383      2.190940
  C      -4.336441      8.767696      2.400851
  C      -5.554163      8.469140      3.015672
  C      -5.830512      7.169130      3.433849
  C      -4.862923      6.169167      3.262776
  C      -5.209896      4.775336      3.682802
  O      -6.247461      4.235167      3.319759
  N      -4.312290      4.106467      4.515106
  C      -3.146486      4.593875      4.979037
  C      -3.643640      6.477195      2.642041
  C     -10.262473     -2.607730      4.387100
  C      -8.802931     -2.474554      3.930916
  C      -8.480348     -1.083675      3.446605
  C      -8.695361     -0.711085      2.112872
  C      -8.456474      0.595305      1.683717
  C      -8.010789      1.565722      2.580857
  C      -7.762038      1.198994      3.906714
  C      -7.399329      2.208603      4.940931
  O      -8.212635      3.012954      5.373110
  N      -6.102173      2.127207      5.512267
  C      -5.932946      2.656112      6.730574
  C      -7.993493     -0.115564      4.331783
  H      -4.411495     -5.247371      8.733725
  H      -4.111923     -3.518519      9.015687
  H      -5.095787     -4.450463     10.171377
  H      -6.876763     -4.765161      8.442232
  H      -6.573779     -3.043948      8.711407
  H      -6.167387     -5.862575      6.341729
  H      -5.666865     -5.580993      3.927946
  H      -5.093808     -3.315096      3.027271
  H      -2.782797     -1.396476      5.994709
  H      -5.478299     -1.666492      6.985562
  H      -1.325432      8.228241     -0.587488
  H      -2.577291      6.979409     -0.373449
  H      -3.035312      8.694389     -0.420602
  H      -1.304198      7.382613      1.773117
  H      -1.749628      9.093248      1.718504
  H      -4.133197      9.788589      2.068939
  H      -6.296005      9.255364      3.164366
  H      -6.786993      6.917891      3.893963
  H      -2.853129      5.652254      4.955438
  H      -2.904900      5.690225      2.465888
  H     -10.953461     -2.372513      3.564789
  H     -10.477682     -1.913166      5.212300
  H     -10.475623     -3.629592      4.732821
  H      -8.602714     -3.196249      3.123505
  H      -8.131456     -2.734915      4.763332
  H      -9.056594     -1.457863      1.401490
  H      -8.628320      0.863576      0.639849
  H      -7.832907      2.592291      2.262721
  H      -6.772012      3.016821      7.341066
  H      -7.806783     -0.388019      5.374413
  N      -3.625231      1.838751      3.351157
  N      -3.563754      1.797857      2.152220
  H      -2.665798      2.120770      1.735734
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763769404924
  N      -2.452796      0.717380      6.006748
  Mo     -3.925011      2.058314      5.166852
  N      -4.668008      2.708421      7.079616
  C      -4.244865      3.386415      8.282856
  C      -3.089231      2.665086      8.983186
  N      -1.911486      2.529014      8.155428
  C      -1.218588      1.268254      8.078313
  C      -1.159090      0.692117      6.648197
  C      -1.244757      3.718168      7.691492
  C      -1.164299      3.865693      6.148356
  N      -2.419864      3.623686      5.476623
  H      -0.435408      1.245338      6.035772
  H      -0.801542     -0.350825      6.698742
  H      -0.181355      1.357353      8.456517
  H      -1.741925      0.548724      8.722232
  H      -0.832513      4.894497      5.927249
  H      -0.401941      3.189078      5.741352
  H      -1.773315      4.592238      8.095360
  H      -0.205608      3.760238      8.071541
  H      -5.090665      3.478750      8.985231
  H      -3.931320      4.413460      8.027022
  H      -3.418812      1.659253      9.275355
  H      -2.872012      3.225138      9.915676
  C      -4.850538     -4.301780      9.111066
  C      -6.121497     -3.966255      8.317580
  C      -5.844572     -3.788274      6.846557
  C      -5.895398     -4.878212      5.964970
  C      -5.620719     -4.722280      4.603443
  C      -5.293935     -3.469083      4.094875
  C      -5.223620     -2.368779      4.962434
  C      -4.937045     -1.029624      4.382670
  O      -5.171383     -0.724598      3.228906
  N      -4.346722     -0.084975      5.279895
  C      -3.152498     -0.376742      5.806914
  C      -5.495032     -2.536194      6.328775
  C      -2.282826      8.000739     -0.078327
  C      -2.092740      8.075789      1.443229
  C      -3.364789      7.772877      2.193202
  C      -4.322104      8.772173      2.419707
  C      -5.536299      8.478863      3.043821
  C      -5.818766      7.178123      3.455701
  C      -4.860604      6.172210      3.268477
  C      -5.211432      4.778008      3.684968
  O      -6.254737      4.244442      3.329225
  N      -4.313359      4.105981      4.514616
  C      -3.144372      4.590774      4.974465
  C      -3.644978      6.474748      2.637978
  C     -10.272368     -2.606179      4.372519
  C      -8.810033     -2.478492      3.924129
  C      -8.479793     -1.089183      3.440261
  C      -8.682489     -0.718068      2.104274
  C      -8.436504      0.587120      1.675628
  C      -7.995372      1.557307      2.575127
  C      -7.760375      1.192465      3.904085
  C      -7.402425      2.203303      4.938793
  O      -8.219729      3.002246      5.372677
  N      -6.103541      2.129448      5.508236
  C      -5.936541      2.655653      6.728160
  C      -7.999294     -0.120873      4.328821
  H      -4.389425     -5.227713      8.738341
  H      -4.106893     -3.495786      9.019896
  H      -5.078700     -4.437738     10.177547
  H      -6.861343     -4.769526      8.455159
  H      -6.572453     -3.045113      8.718649
  H      -6.167871     -5.863078      6.351942
  H      -5.675701     -5.583684      3.936061
  H      -5.102825     -3.320015      3.031784
  H      -2.785538     -1.398138      5.994988
  H      -5.475529     -1.666616      6.989320
  H      -1.344902      8.235987     -0.600885
  H      -2.605468      6.995877     -0.387153
  H      -3.048900      8.714967     -0.412369
  H      -1.307404      7.367470      1.751480
  H      -1.738669      9.082217      1.716400
  H      -4.113958      9.793884      2.093438
  H      -6.270286      9.269888      3.205329
  H      -6.772609      6.931388      3.923652
  H      -2.848293      5.648369      4.947039
  H      -2.913712      5.683087      2.451753
  H     -10.958040     -2.369769      3.546110
  H     -10.490175     -1.910065      5.195701
  H     -10.490712     -3.626959      4.718117
  H      -8.608652     -3.201762      3.118423
  H      -8.143427     -2.740778      4.759952
  H      -9.039267     -1.464904      1.390773
  H      -8.599016      0.854923      0.630141
  H      -7.813589      2.583211      2.256434
  H      -6.776661      3.018125      7.336128
  H      -7.823609     -0.393046      5.373451
  N      -3.629150      1.835114      3.350155
  N      -3.570306      1.792268      2.150850
  H      -2.668348      2.103768      1.734273
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763678023976
  N      -2.468358      0.728804      6.000058
  Mo     -3.934858      2.076260      5.162033
  N      -4.680394      2.717758      7.077823
  C      -4.255985      3.394841      8.281035
  C      -3.101258      2.671702      8.982060
  N      -1.925763      2.531872      8.151899
  C      -1.236171      1.269183      8.074137
  C      -1.175040      0.697274      6.642611
  C      -1.253900      3.720834      7.694235
  C      -1.167016      3.871383      6.152071
  N      -2.422184      3.633676      5.476857
  H      -0.449307      1.250289      6.032472
  H      -0.821268     -0.347079      6.689757
  H      -0.200185      1.353282      8.457040
  H      -1.764750      0.549693      8.713888
  H      -0.832948      4.900187      5.934698
  H      -0.404407      3.194686      5.745781
  H      -1.784094      4.594547      8.096620
  H      -0.216611      3.761139      8.079731
  H      -5.101508      3.488442      8.983606
  H      -3.940204      4.420906      8.024190
  H      -3.433397      1.667362      9.276532
  H      -2.881739      3.232635      9.913447
  C      -4.850059     -4.282187      9.081859
  C      -6.126652     -3.952237      8.294945
  C      -5.858645     -3.771000      6.822905
  C      -5.919472     -4.857841      5.938077
  C      -5.652485     -4.698406      4.575360
  C      -5.323412     -3.444841      4.069174
  C      -5.243502     -2.347646      4.940002
  C      -4.953495     -1.007905      4.364015
  O      -5.184012     -0.697969      3.211176
  N      -4.363143     -0.066444      5.266616
  C      -3.170316     -0.363040      5.792869
  C      -5.507494     -2.518840      6.307166
  C      -2.275947      7.997301     -0.092965
  C      -2.065842      8.059580      1.426551
  C      -3.334369      7.778040      2.190681
  C      -4.271089      8.794046      2.429379
  C      -5.483604      8.521687      3.066150
  C      -5.784883      7.225424      3.479353
  C      -4.846491      6.203304      3.281098
  C      -5.213965      4.813910      3.700444
  O      -6.264212      4.292077      3.348225
  N      -4.317529      4.130952      4.523154
  C      -3.144355      4.607103      4.982978
  C      -3.632668      6.484656      2.637326
  C     -10.250920     -2.658199      4.408072
  C      -8.789464     -2.529290      3.957495
  C      -8.463164     -1.141230      3.466401
  C      -8.656497     -0.780022      2.126268
  C      -8.416783      0.524569      1.692217
  C      -7.990911      1.503422      2.589630
  C      -7.763965      1.148697      3.922774
  C      -7.421605      2.169113      4.954273
  O      -8.253515      2.950234      5.391527
  N      -6.115572      2.127766      5.511373
  C      -5.949430      2.656178      6.730622
  C      -7.997311     -0.163929      4.353463
  H      -4.383606     -5.202441      8.701717
  H      -4.112881     -3.469847      8.993055
  H      -5.073601     -4.426071     10.148308
  H      -6.861829     -4.759262      8.434505
  H      -6.580453     -3.034010      8.699641
  H      -6.193121     -5.842977      6.323659
  H      -5.715486     -5.557187      3.905258
  H      -5.138015     -3.293988      3.005302
  H      -2.805239     -1.386031      5.976449
  H      -5.481021     -1.651129      6.970051
  H      -1.340036      8.218970     -0.625121
  H      -2.620860      7.000816     -0.404897
  H      -3.032451      8.728037     -0.412962
  H      -1.290956      7.334324      1.721705
  H      -1.688202      9.057413      1.699933
  H      -4.048281      9.812471      2.102372
  H      -6.201482      9.325572      3.236535
  H      -6.738259      6.995309      3.956722
  H      -2.843054      5.663313      4.958454
  H      -2.917795      5.679745      2.443893
  H     -10.937777     -2.426824      3.581159
  H     -10.469867     -1.959012      5.228404
  H     -10.466668     -3.678051      4.758167
  H      -8.588263     -3.255981      3.154788
  H      -8.120329     -2.786418      4.793331
  H      -9.001579     -1.533759      1.414222
  H      -8.573439      0.785767      0.644104
  H      -7.816657      2.529105      2.265565
  H      -6.791536      3.009660      7.341065
  H      -7.831249     -0.429296      5.401507
  N      -3.639405      1.861391      3.344887
  N      -3.582851      1.822950      2.145057
  H      -2.679894      2.135050      1.730385
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763678916866
  N      -2.458034      0.725772      6.017906
  Mo     -3.927346      2.065318      5.171632
  N      -4.683179      2.706711      7.083368
  C      -4.264208      3.390247      8.284948
  C      -3.109003      2.674145      8.992720
  N      -1.931736      2.536368      8.164676
  C      -1.235338      1.277028      8.093860
  C      -1.166571      0.701294      6.664407
  C      -1.263445      3.727821      7.707790
  C      -1.169550      3.874658      6.165906
  N      -2.420917      3.629483      5.485800
  H      -0.440945      1.255340      6.054900
  H      -0.809210     -0.341637      6.716275
  H      -0.201297      1.367007      8.480824
  H      -1.763188      0.556869      8.733561
  H      -0.838955      4.904326      5.947416
  H      -0.402139      3.200117      5.764915
  H      -1.801272      4.599623      8.104215
  H      -0.228729      3.775829      8.099442
  H      -5.112210      3.486218      8.984175
  H      -3.949240      4.415512      8.023847
  H      -3.437948      1.669784      9.290747
  H      -2.893832      3.240012      9.922110
  C      -4.781561     -4.293782      9.086309
  C      -6.066484     -3.980449      8.306170
  C      -5.807958     -3.796713      6.832960
  C      -5.866966     -4.882632      5.946909
  C      -5.606769     -4.719509      4.583133
  C      -5.286950     -3.463247      4.077598
  C      -5.209872     -2.366843      4.949814
  C      -4.929641     -1.024947      4.374896
  O      -5.160573     -0.716325      3.221615
  N      -4.346080     -0.079569      5.277287
  C      -3.153655     -0.369807      5.808875
  C      -5.466733     -2.541811      6.317617
  C      -2.296144      7.993889     -0.104941
  C      -2.077888      8.047293      1.413872
  C      -3.342966      7.762804      2.182775
  C      -4.280332      8.777254      2.426095
  C      -5.490385      8.502414      3.066630
  C      -5.788434      7.205029      3.479270
  C      -4.848794      6.184887      3.277334
  C      -5.212024      4.794281      3.697529
  O      -6.251991      4.262047      3.331020
  N      -4.315876      4.117317      4.526141
  C      -3.146015      4.598997      4.988415
  C      -3.637648      6.468557      2.629264
  C     -10.360526     -2.576025      4.365736
  C      -8.887920     -2.488009      3.942371
  C      -8.516055     -1.111167      3.451510
  C      -8.681206     -0.749361      2.107660
  C      -8.402635      0.547642      1.673282
  C      -7.965245      1.518114      2.574373
  C      -7.764456      1.161271      3.911296
  C      -7.414752      2.177900      4.943121
  O      -8.234318      2.980818      5.363727
  N      -6.112405      2.122474      5.508510
  C      -5.950515      2.649913      6.728306
  C      -8.036189     -0.143853      4.341906
  H      -4.305293     -5.207824      8.703207
  H      -4.055243     -3.471832      8.994031
  H      -4.997669     -4.441012     10.153892
  H      -6.790989     -4.796318      8.449337
  H      -6.529805     -3.067707      8.712628
  H      -6.133059     -5.869948      6.332351
  H      -5.668033     -5.577488      3.911772
  H      -5.107113     -3.310264      3.013051
  H      -2.783324     -1.390673      5.993798
  H      -5.442482     -1.675059      6.981949
  H      -1.362721      8.217466     -0.640776
  H      -2.644324      6.999787     -0.420974
  H      -3.053270      8.727697     -0.416500
  H      -1.302022      7.319943      1.701161
  H      -1.698284      9.043523      1.690479
  H      -4.060196      9.796391      2.099303
  H      -6.209030      9.305015      3.240065
  H      -6.740182      6.972999      3.959095
  H      -2.847552      5.655860      4.959013
  H      -2.922841      5.664403      2.432388
  H     -11.025347     -2.330602      3.524910
  H     -10.576638     -1.867480      5.178818
  H     -10.609687     -3.588258      4.715968
  H      -8.691423     -3.223540      3.146549
  H      -8.241552     -2.759537      4.791697
  H      -9.036031     -1.496156      1.392984
  H      -8.538626      0.809881      0.622511
  H      -7.762620      2.538753      2.250378
  H      -6.794768      3.009340      7.332293
  H      -7.891834     -0.410092      5.392943
  N      -3.623483      1.846847      3.356307
  N      -3.563180      1.804488      2.156878
  H      -2.659397      2.119022      1.745120
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763701633500
  N      -2.453046      0.708046      6.026242
  Mo     -3.927052      2.045821      5.184379
  N      -4.669423      2.698881      7.096163
  C      -4.242831      3.384949      8.293640
  C      -3.084973      2.668669      8.996578
  N      -1.911667      2.528212      8.162902
  C      -1.216243      1.268484      8.091936
  C      -1.157973      0.685676      6.664683
  C      -1.246377      3.717397      7.695898
  C      -1.163333      3.858002      6.152637
  N      -2.418937      3.611690      5.481430
  H      -0.435171      1.235665      6.048061
  H      -0.801220     -0.357297      6.720579
  H      -0.179032      1.360158      8.469893
  H      -1.738830      0.551254      8.739213
  H      -0.832117      4.886093      5.927600
  H      -0.399999      3.180108      5.749328
  H      -1.780121      4.591495      8.092893
  H      -0.208811      3.766409      8.079757
  H      -5.087017      3.486346      8.996657
  H      -3.926184      4.408652      8.028292
  H      -3.413044      1.665067      9.298111
  H      -2.864311      3.236245      9.923632
  C      -4.773390     -4.302522      9.130584
  C      -6.062779     -3.982471      8.360761
  C      -5.814397     -3.805007      6.884897
  C      -5.884160     -4.893355      6.002629
  C      -5.632463     -4.735331      4.636489
  C      -5.310762     -3.481881      4.124985
  C      -5.223058     -2.383329      4.993362
  C      -4.942411     -1.044703      4.411421
  O      -5.183310     -0.740287      3.258548
  N      -4.347519     -0.097837      5.302614
  C      -3.151443     -0.387616      5.828248
  C      -5.471305     -2.552966      6.363404
  C      -2.344261      7.992468     -0.109802
  C      -2.121210      8.047673      1.408350
  C      -3.381186      7.750428      2.180934
  C      -4.327659      8.755501      2.427898
  C      -5.532834      8.468328      3.072388
  C      -5.816763      7.167767      3.485023
  C      -4.868093      6.156799      3.278802
  C      -5.218571      4.762886      3.698611
  O      -6.257190      4.224256      3.337341
  N      -4.317354      4.092975      4.527628
  C      -3.146277      4.577930      4.981179
  C      -3.661773      6.452970      2.627173
  C     -10.327661     -2.549668      4.268446
  C      -8.853037     -2.442513      3.856260
  C      -8.489158     -1.054256      3.392948
  C      -8.657377     -0.667416      2.056502
  C      -8.383669      0.638560      1.646177
  C      -7.948483      1.593230      2.565272
  C      -7.746966      1.211688      3.895326
  C      -7.397651      2.209506      4.944128
  O      -8.212974      3.013279      5.372093
  N      -6.100496      2.134146      5.518173
  C      -5.937324      2.654290      6.740433
  C      -8.013189     -0.102212      4.301104
  H      -4.308616     -5.223061      8.748838
  H      -4.040669     -3.487713      9.026009
  H      -4.980301     -4.441368     10.201136
  H      -6.792012     -4.792638      8.512862
  H      -6.516088     -3.065031      8.767918
  H      -6.152002     -5.878351      6.392784
  H      -5.701902     -5.595008      3.968094
  H      -5.137922     -3.332246      3.058776
  H      -2.781195     -1.408044      6.015357
  H      -5.438582     -1.684738      7.025434
  H      -1.414775      8.223426     -0.649340
  H      -2.685521      6.995294     -0.423781
  H      -3.108707      8.719743     -0.418811
  H      -1.337338      7.327765      1.692546
  H      -1.750934      9.047468      1.684552
  H      -4.118520      9.776929      2.100983
  H      -6.258733      9.263697      3.248929
  H      -6.764393      6.925925      3.968174
  H      -2.847580      5.634456      4.943454
  H      -2.939967      5.656154      2.426285
  H     -10.989265     -2.294957      3.427826
  H     -10.554640     -1.857350      5.092461
  H     -10.570747     -3.569868      4.599336
  H      -8.645262     -3.161829      3.048595
  H      -8.210503     -2.724746      4.704825
  H      -9.009475     -1.402062      1.327993
  H      -8.520176      0.919515      0.600337
  H      -7.748089      2.620379      2.260879
  H      -6.778460      3.022398      7.343618
  H      -7.864196     -0.387740      5.346383
  N      -3.633605      1.816066      3.368314
  N      -3.579899      1.766810      2.169089
  H      -2.678328      2.077713      1.749764
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763714305401
  N      -2.448001      0.712369      6.010521
  Mo     -3.920642      2.051026      5.168180
  N      -4.665518      2.702795      7.079421
  C      -4.243051      3.381620      8.282524
  C      -3.088023      2.660891      8.984721
  N      -1.909681      2.525018      8.157700
  C      -1.215222      1.264992      8.082042
  C      -1.154529      0.688377      6.652218
  C      -1.243711      3.714497      7.693181
  C      -1.161926      3.860421      6.149940
  N      -2.416836      3.617349      5.477286
  H      -0.430613      1.241590      6.039932
  H      -0.796655     -0.354387      6.703909
  H      -0.178268      1.355531      8.460753
  H      -1.738119      0.545155      8.726023
  H      -0.830460      4.889219      5.928279
  H      -0.398860      3.183846      5.744026
  H      -1.773734      4.588546      8.095282
  H      -0.205062      3.758287      8.074430
  H      -5.089572      3.476094      8.983727
  H      -3.928194      4.408076      8.025819
  H      -3.417425      1.655202      9.277629
  H      -2.871644      3.221982      9.916785
  C      -4.848614     -4.299321      9.126827
  C      -6.117850     -3.966867      8.329245
  C      -5.836688     -3.794141      6.858358
  C      -5.881583     -4.887451      5.980559
  C      -5.603331     -4.735371      4.619143
  C      -5.278625     -3.482930      4.107158
  C      -5.213758     -2.379479      4.971105
  C      -4.928187     -1.041982      4.387286
  O      -5.157019     -0.742641      3.230977
  N      -4.341438     -0.092706      5.282497
  C      -3.147113     -0.382693      5.811859
  C      -5.489251     -2.542865      6.337183
  C      -2.306639      8.007498     -0.088658
  C      -2.105054      8.071772      1.431953
  C      -3.372643      7.768230      2.189372
  C      -4.329544      8.767108      2.420272
  C      -5.540114      8.473396      3.051321
  C      -5.819515      7.172512      3.465325
  C      -4.861750      6.167042      3.273461
  C      -5.210905      4.772199      3.689401
  O      -6.259182      4.242350      3.342659
  N      -4.310554      4.098710      4.515082
  C      -3.142880      4.584258      4.976178
  C      -3.649419      6.470278      2.636635
  C     -10.283170     -2.582461      4.355469
  C      -8.822037     -2.462137      3.900752
  C      -8.485758     -1.072490      3.422145
  C      -8.683988     -0.696563      2.086881
  C      -8.432799      0.609233      1.662943
  C      -7.990375      1.575241      2.566603
  C      -7.758916      1.204991      3.894667
  C      -7.399639      2.211065      4.934077
  O      -8.224335      2.989293      5.391023
  N      -6.101137      2.133812      5.502896
  C      -5.933929      2.653180      6.725787
  C      -8.003839     -0.108612      4.314889
  H      -4.386786     -5.226805      8.758702
  H      -4.104574     -3.493777      9.033948
  H      -5.079001     -4.431103     10.193421
  H      -6.858082     -4.769684      8.467786
  H      -6.570010     -3.044305      8.725737
  H      -6.152630     -5.871727      6.370196
  H      -5.653926     -5.599215      3.954495
  H      -5.085121     -3.337075      3.043992
  H      -2.779335     -1.403477      6.001512
  H      -5.474068     -1.670977      6.994802
  H      -1.371880      8.243390     -0.616673
  H      -2.634773      7.005643     -0.401718
  H      -3.072937      8.726396     -0.412148
  H      -1.319745      7.359045      1.729831
  H      -1.745856      9.075393      1.709081
  H      -4.123846      9.788768      2.092095
  H      -6.273905      9.263991      3.216096
  H      -6.771167      6.925240      3.937543
  H      -2.847794      5.642125      4.949540
  H      -2.919152      5.678790      2.445816
  H     -10.971002     -2.337220      3.533374
  H     -10.492559     -1.889018      5.183142
  H     -10.506712     -3.603549      4.697033
  H      -8.629148     -3.182507      3.090355
  H      -8.153382     -2.733159      4.732110
  H      -9.041635     -1.440045      1.370191
  H      -8.592131      0.880950      0.617938
  H      -7.804109      2.601338      2.251704
  H      -6.774186      3.014486      7.334245
  H      -7.830829     -0.384624      5.358986
  N      -3.623718      1.826906      3.351874
  N      -3.565305      1.783547      2.152687
  H      -2.667640      2.106625      1.735103
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763760036300
  N      -2.460523      0.714092      6.006327
  Mo     -3.928073      2.057660      5.163480
  N      -4.670869      2.710724      7.075027
  C      -4.246274      3.393977      8.274734
  C      -3.091481      2.673628      8.978286
  N      -1.915760      2.529754      8.148840
  C      -1.226358      1.266592      8.076739
  C      -1.167098      0.686341      6.648183
  C      -1.243999      3.715566      7.683233
  C      -1.160292      3.857576      6.140057
  N      -2.416368      3.617768      5.468115
  H      -0.441189      1.235478      6.034694
  H      -0.813379     -0.357717      6.702014
  H      -0.189508      1.353348      8.456607
  H      -1.753154      0.550493      8.721711
  H      -0.824831      4.884561      5.916143
  H      -0.399827      3.177107      5.735942
  H      -1.771562      4.592410      8.082372
  H      -0.205802      3.756540      8.066081
  H      -5.091766      3.492286      8.976656
  H      -3.930127      4.418818      8.013315
  H      -3.423371      1.670441      9.276880
  H      -2.871440      3.238474      9.907177
  C      -4.820819     -4.287381      9.118921
  C      -6.101263     -3.960221      8.337297
  C      -5.839419     -3.785693      6.863094
  C      -5.898184     -4.877267      5.984050
  C      -5.636121     -4.723464      4.619637
  C      -5.313655     -3.471146      4.106051
  C      -5.235542     -2.369227      4.970983
  C      -4.950401     -1.031863      4.386572
  O      -5.187435     -0.729796      3.232625
  N      -4.356661     -0.084603      5.279288
  C      -3.162843     -0.378729      5.806562
  C      -5.495464     -2.534410      6.339823
  C      -2.296235      8.031834     -0.080802
  C      -2.089696      8.080005      1.439748
  C      -3.357363      7.779077      2.198046
  C      -4.307083      8.782579      2.438424
  C      -5.517721      8.492645      3.070918
  C      -5.804397      7.190896      3.477284
  C      -4.853863      6.180670      3.275577
  C      -5.208481      4.785378      3.685729
  O      -6.257918      4.259982      3.336135
  N      -4.310538      4.107438      4.510428
  C      -3.138806      4.587508      4.967534
  C      -3.641352      6.479966      2.637348
  C     -10.295544     -2.608477      4.347256
  C      -8.828432     -2.492697      3.911229
  C      -8.483525     -1.105869      3.430412
  C      -8.666314     -0.734989      2.091517
  C      -8.407837      0.568612      1.665160
  C      -7.972929      1.537052      2.569756
  C      -7.757105      1.171904      3.901991
  C      -7.407429      2.181902      4.940833
  O      -8.228638      2.979675      5.369290
  N      -6.106920      2.120645      5.508176
  C      -5.939714      2.654897      6.724553
  C      -8.009642     -0.139429      4.324646
  H      -4.358834     -5.211800      8.743441
  H      -4.082136     -3.477836      9.018729
  H      -5.037728     -4.422262     10.187918
  H      -6.836199     -4.766274      8.484559
  H      -6.552507     -3.039833      8.739827
  H      -6.166623     -5.861560      6.375350
  H      -5.697000     -5.585952      3.954138
  H      -5.131548     -3.324669      3.041014
  H      -2.797761     -1.400684      5.995071
  H      -5.469780     -1.663843      6.998854
  H      -1.361238      8.265920     -0.609154
  H      -2.632885      7.035775     -0.402877
  H      -3.057921      8.759709     -0.394899
  H      -1.308962      7.358680      1.728755
  H      -1.722100      9.078307      1.724889
  H      -4.095557      9.805091      2.116775
  H      -6.245666      9.286967      3.243336
  H      -6.756088      6.947067      3.951192
  H      -2.838029      5.643745      4.937070
  H      -2.916263      5.684939      2.441338
  H     -10.972077     -2.366254      3.514981
  H     -10.514870     -1.910744      5.168692
  H     -10.525154     -3.627540      4.690728
  H      -8.626463     -3.217354      3.106884
  H      -8.170936     -2.760937      4.752411
  H      -9.017602     -1.480580      1.373941
  H      -8.555401      0.836692      0.617508
  H      -7.781978      2.561636      2.252646
  H      -6.780634      3.015792      7.332317
  H      -7.849594     -0.411729      5.371766
  N      -3.633495      1.830785      3.347235
  N      -3.577389      1.784909      2.147867
  H      -2.675511      2.094835      1.729447
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763780650377
  N      -2.459442      0.714472      6.013639
  Mo     -3.930015      2.055573      5.172146
  N      -4.674538      2.704428      7.084905
  C      -4.249050      3.387971      8.284139
  C      -3.092399      2.669830      8.987117
  N      -1.918535      2.528757      8.154667
  C      -1.225282      1.267842      8.082602
  C      -1.165141      0.688704      6.653956
  C      -1.249847      3.717398      7.691108
  C      -1.164365      3.860585      6.148186
  N      -2.419714      3.617629      5.475212
  H      -0.440976      1.239592      6.039953
  H      -0.809657     -0.354797      6.706913
  H      -0.188859      1.356831      8.463238
  H      -1.750766      0.550084      8.726867
  H      -0.831621      4.888647      5.925322
  H      -0.401524      3.182579      5.744432
  H      -1.782186      4.591855      8.089125
  H      -0.212673      3.762839      8.076384
  H      -5.093955      3.486785      8.986690
  H      -3.932983      4.412490      8.021383
  H      -3.421989      1.666265      9.287055
  H      -2.871998      3.235836      9.915176
  C      -4.803754     -4.286149      9.119529
  C      -6.088130     -3.965825      8.341476
  C      -5.831676     -3.790647      6.866532
  C      -5.895718     -4.881059      5.986420
  C      -5.637059     -4.726149      4.621392
  C      -5.312926     -3.473945      4.108546
  C      -5.230327     -2.373103      4.974563
  C      -4.944668     -1.035690      4.391073
  O      -5.180117     -0.732498      3.237117
  N      -4.353218     -0.088200      5.285081
  C      -3.158955     -0.379952      5.811976
  C      -5.486712     -2.539584      6.343758
  C      -2.313155      8.006390     -0.097971
  C      -2.095194      8.052096      1.421115
  C      -3.359827      7.761183      2.188399
  C      -4.301693      8.771425      2.431792
  C      -5.510489      8.491021      3.072138
  C      -5.802983      7.192200      3.484091
  C      -4.859441      6.175897      3.280912
  C      -5.218164      4.783966      3.699980
  O      -6.261158      4.252661      3.340503
  N      -4.317548      4.106269      4.522619
  C      -3.144840      4.587019      4.977560
  C      -3.649205      6.465315      2.633638
  C     -10.288507     -2.600681      4.323757
  C      -8.822288     -2.478173      3.886697
  C      -8.481338     -1.086822      3.415478
  C      -8.667142     -0.706493      2.079575
  C      -8.413162      0.601153      1.662623
  C      -7.979786      1.563922      2.573906
  C      -7.760810      1.189555      3.903160
  C      -7.411810      2.194161      4.947003
  O      -8.236307      2.981040      5.388436
  N      -6.109796      2.131683      5.511590
  C      -5.943207      2.652967      6.733378
  C      -8.008860     -0.125747      4.316319
  H      -4.337235     -5.207187      8.741279
  H      -4.070112     -3.471910      9.019106
  H      -5.017440     -4.424099     10.188812
  H      -6.818639     -4.775355      8.490869
  H      -6.542906     -3.047532      8.744935
  H      -6.164772     -5.865319      6.377468
  H      -5.702107     -5.587563      3.954855
  H      -5.133504     -3.327191      3.043079
  H      -2.790355     -1.401157      5.997975
  H      -5.458084     -1.669670      7.003662
  H      -1.380143      8.233947     -0.632744
  H      -2.659797      7.013325     -0.418734
  H      -3.071409      8.740512     -0.405888
  H      -1.318087      7.324625      1.704512
  H      -1.717625      9.047499      1.703425
  H      -4.085771      9.791642      2.105688
  H      -6.232462      9.290431      3.246287
  H      -6.753511      6.955940      3.964195
  H      -2.844727      5.643359      4.945169
  H      -2.930528      5.664731      2.436432
  H     -10.966680     -2.354060      3.494061
  H     -10.508805     -1.909611      5.150581
  H     -10.515137     -3.622882      4.659916
  H      -8.620246     -3.196468      3.076658
  H      -8.162529     -2.751594      4.724764
  H      -9.017315     -1.447710      1.356900
  H      -8.563618      0.877079      0.617384
  H      -7.793991      2.591949      2.263969
  H      -6.784066      3.014424      7.340909
  H      -7.847087     -0.405826      5.361183
  N      -3.636103      1.830897      3.355691
  N      -3.582324      1.784810      2.156158
  H      -2.679669      2.092883      1.737521
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763791919308
  N      -2.450459      0.710897      6.011772
  Mo     -3.921839      2.051381      5.170885
  N      -4.663918      2.701954      7.083535
  C      -4.238922      3.384650      8.283452
  C      -3.082322      2.665835      8.985486
  N      -1.907651      2.525393      8.154069
  C      -1.214937      1.264192      8.080730
  C      -1.156046      0.685337      6.651783
  C      -1.239449      3.713456      7.688614
  C      -1.157164      3.856817      6.145371
  N      -2.413326      3.614414      5.474228
  H      -0.432027      1.236445      6.037780
  H      -0.800203     -0.358082      6.704372
  H      -0.177936      1.353292      8.459718
  H      -1.739402      0.546303      8.725639
  H      -0.824551      4.884841      5.922007
  H      -0.395205      3.178679      5.740107
  H      -1.769426      4.588538      8.088478
  H      -0.201163      3.757261      8.070965
  H      -5.083925      3.481961      8.986103
  H      -3.923846      4.409881      8.022193
  H      -3.411894      1.661817      9.283901
  H      -2.862229      3.230642      9.914390
  C      -4.841784     -4.285672      9.132514
  C      -6.116316     -3.956900      8.341855
  C      -5.844542     -3.786873      6.869011
  C      -5.900803     -4.880448      5.992252
  C      -5.629437     -4.730697      4.629178
  C      -5.300223     -3.480496      4.114708
  C      -5.224809     -2.376663      4.977494
  C      -4.935295     -1.041128      4.391398
  O      -5.166372     -0.741478      3.235668
  N      -4.345038     -0.092149      5.284774
  C      -3.150538     -0.383551      5.812092
  C      -5.493601     -2.537905      6.345036
  C      -2.336905      8.021597     -0.101024
  C      -2.114004      8.065416      1.417352
  C      -3.374493      7.767102      2.188613
  C      -4.321015      8.772022      2.435888
  C      -5.526057      8.484443      3.080080
  C      -5.810083      7.183733      3.491806
  C      -4.861866      6.172487      3.284539
  C      -5.214132      4.778290      3.700971
  O      -6.263211      4.250049      3.354400
  N      -4.310744      4.101020      4.520579
  C      -3.139207      4.583194      4.976334
  C      -3.655366      6.469299      2.633612
  C     -10.291832     -2.587367      4.321668
  C      -8.824092     -2.473582      3.887089
  C      -8.475028     -1.085298      3.413129
  C      -8.653227     -0.708189      2.075315
  C      -8.390893      0.596822      1.655347
  C      -7.956766      1.560523      2.565389
  C      -7.745494      1.189019      3.896565
  C      -7.396150      2.193655      4.940602
  O      -8.220291      2.982119      5.380320
  N      -6.097431      2.125850      5.510593
  C      -5.932320      2.649959      6.731481
  C      -8.001609     -0.123704      4.312845
  H      -4.379912     -5.212190      8.762021
  H      -4.100161     -3.478311      9.035421
  H      -5.066035     -4.417638     10.200390
  H      -6.854400     -4.760517      8.486303
  H      -6.567591     -3.034235      8.739164
  H      -6.174522     -5.863058      6.384219
  H      -5.688816     -5.594541      3.965256
  H      -5.111645     -3.337114      3.050349
  H      -2.782576     -1.404688      5.999577
  H      -5.470684     -1.665597      7.001942
  H      -1.406866      8.254345     -0.638708
  H      -2.679897      7.027312     -0.422061
  H      -3.099714      8.752564     -0.405159
  H      -1.332599      7.340908      1.696453
  H      -1.740032      9.061900      1.700716
  H      -4.111756      9.793631      2.109795
  H      -6.251895      9.279693      3.257218
  H      -6.757796      6.941686      3.974559
  H      -2.841073      5.640128      4.946935
  H      -2.933394      5.673000      2.431472
  H     -10.967130     -2.339185      3.490104
  H     -10.509752     -1.892976      5.146338
  H     -10.524547     -3.607459      4.660073
  H      -8.623819     -3.194864      3.079270
  H      -8.167735     -2.748001      4.727372
  H      -9.003993     -1.449962      1.353485
  H      -8.535167      0.869877      0.608490
  H      -7.762929      2.586257      2.253233
  H      -6.773472      3.011354      7.338656
  H      -7.844809     -0.400936      5.359222
  N      -3.629268      1.826469      3.354114
  N      -3.575650      1.781080      2.154669
  H      -2.675821      2.094989      1.734516
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763797140033
  N      -2.454207      0.710652      6.009154
  Mo     -3.925316      2.051420      5.168434
  N      -4.665057      2.704122      7.081611
  C      -4.237997      3.387925      8.280176
  C      -3.080852      2.669327      8.981589
  N      -1.907445      2.526862      8.148780
  C      -1.215917      1.264958      8.076129
  C      -1.159079      0.684588      6.647725
  C      -1.238643      3.713845      7.681468
  C      -1.157890      3.855467      6.138022
  N      -2.415053      3.613376      5.468585
  H      -0.435323      1.234462      6.032335
  H      -0.804078     -0.359086      6.700856
  H      -0.178484      1.353485      8.454060
  H      -1.740456      0.548247      8.722275
  H      -0.824730      4.882990      5.913187
  H      -0.396924      3.176330      5.732615
  H      -1.767517      4.589773      8.080912
  H      -0.199938      3.757141      8.062732
  H      -5.081990      3.486271      8.983903
  H      -3.922928      4.412744      8.017333
  H      -3.410734      1.665965      9.281850
  H      -2.859109      3.235225      9.909432
  C      -4.834259     -4.280728      9.137589
  C      -6.110946     -3.954905      8.349188
  C      -5.842512     -3.786027      6.875597
  C      -5.898910     -4.880652      6.000148
  C      -5.630464     -4.732022      4.636380
  C      -5.304162     -3.481909      4.119864
  C      -5.228789     -2.377004      4.981253
  C      -4.941721     -1.041786      4.393310
  O      -5.173140     -0.744026      3.237188
  N      -4.350082     -0.091753      5.284862
  C      -3.155273     -0.383436      5.811153
  C      -5.494494     -2.537131      6.349514
  C      -2.323571      8.027090     -0.091796
  C      -2.106315      8.067082      1.427496
  C      -3.369954      7.768435      2.193454
  C      -4.317258      8.773444      2.437433
  C      -5.524687      8.485937      3.077098
  C      -5.810502      7.185157      3.487355
  C      -4.861985      6.173688      3.282693
  C      -5.215702      4.779400      3.697422
  O      -6.265400      4.252640      3.350506
  N      -4.312964      4.101089      4.516699
  C      -3.140663      4.582460      4.970990
  C      -3.652792      6.470502      2.636843
  C     -10.288889     -2.597624      4.313221
  C      -8.822331     -2.479093      3.875967
  C      -8.476820     -1.087947      3.407927
  C      -8.656999     -0.705218      2.072002
  C      -8.398197      0.602304      1.657808
  C      -7.965696      1.562928      2.571865
  C      -7.752640      1.185974      3.901206
  C      -7.405228      2.186604      4.949873
  O      -8.231337      2.970161      5.394550
  N      -6.103581      2.124031      5.513753
  C      -5.934525      2.649962      6.733412
  C      -8.005175     -0.129265      4.311705
  H      -4.371484     -5.206717      8.766929
  H      -4.094307     -3.472118      9.038362
  H      -5.056173     -4.412194     10.206008
  H      -6.847398     -4.759596      8.496052
  H      -6.562913     -3.032565      8.746457
  H      -6.170334     -5.863234      6.393754
  H      -5.689761     -5.596711      3.973563
  H      -5.117647     -3.339506      3.055010
  H      -2.787830     -1.404653      5.999279
  H      -5.471150     -1.664077      7.005405
  H      -1.391307      8.260297     -0.625396
  H      -2.666250      7.033947     -0.416574
  H      -3.084540      8.759504     -0.397031
  H      -1.326768      7.341089      1.707893
  H      -1.732287      9.062499      1.714516
  H      -4.106503      9.795155      2.112651
  H      -6.250927      9.281313      3.251965
  H      -6.760010      6.943225      3.966621
  H      -2.841470      5.639104      4.940135
  H      -2.929863      5.674216      2.437969
  H     -10.966449     -2.346686      3.484339
  H     -10.506238     -1.907584      5.141676
  H     -10.519010     -3.619733      4.647242
  H      -8.622561     -3.196116      3.064259
  H      -8.163611     -2.756301      4.713435
  H      -9.006553     -1.444540      1.347095
  H      -8.544080      0.879801      0.612347
  H      -7.774918      2.590599      2.264247
  H      -6.774197      3.010413      7.343166
  H      -7.847203     -0.410834      5.356732
  N      -3.635383      1.824656      3.351498
  N      -3.583721      1.777965      2.151979
  H      -2.683790      2.089249      1.730176
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763799919348
  N      -2.456156      0.711556      6.009027
  Mo     -3.926276      2.053009      5.167868
  N      -4.667803      2.704119      7.080789
  C      -4.241635      3.387889      8.279680
  C      -3.084989      2.669260      8.982024
  N      -1.911409      2.526513      8.149464
  C      -1.219890      1.264558      8.077285
  C      -1.161540      0.684908      6.648700
  C      -1.241760      3.713668      7.683600
  C      -1.158967      3.855842      6.140328
  N      -2.415562      3.614177      5.469479
  H      -0.437188      1.235024      6.034223
  H      -0.806809     -0.358860      6.701533
  H      -0.182962      1.352664      8.456728
  H      -1.745498      0.547670      8.722379
  H      -0.825438      4.883406      5.916273
  H      -0.397626      3.176772      5.735532
  H      -1.771367      4.589415      8.082459
  H      -0.203631      3.756948      8.066470
  H      -5.086182      3.486513      8.982705
  H      -3.926025      4.412544      8.016863
  H      -3.415224      1.666067      9.282473
  H      -2.863582      3.235395      9.909797
  C      -4.827413     -4.280472      9.131959
  C      -6.106050     -3.953911      8.347012
  C      -5.841512     -3.784521      6.872789
  C      -5.902031     -4.878498      5.996795
  C      -5.636875     -4.729429      4.632413
  C      -5.309909     -3.479512      4.115841
  C      -5.230587     -2.375224      4.977709
  C      -4.942668     -1.040121      4.389947
  O      -5.176484     -0.740911      3.234705
  N      -4.351274     -0.090345      5.282103
  C      -3.156895     -0.382430      5.808940
  C      -5.492966     -2.535847      6.346550
  C      -2.324625      8.029834     -0.093641
  C      -2.103658      8.064312      1.425254
  C      -3.366652      7.768374      2.193341
  C      -4.310976      8.775704      2.439447
  C      -5.517995      8.491023      3.081137
  C      -5.806381      7.190781      3.491434
  C      -4.860691      6.177101      3.284886
  C      -5.216574      4.783551      3.700469
  O      -6.265611      4.256916      3.351465
  N      -4.313479      4.103610      4.518057
  C      -3.140723      4.583963      4.972505
  C      -3.651952      6.471023      2.636807
  C     -10.291195     -2.597688      4.320569
  C      -8.823664     -2.482464      3.885746
  C      -8.475729     -1.093506      3.412936
  C      -8.652623     -0.715831      2.075137
  C      -8.391892      0.589900      1.656472
  C      -7.960512      1.553650      2.567743
  C      -7.750501      1.181680      3.899018
  C      -7.404143      2.186242      4.944286
  O      -8.230993      2.970779      5.385762
  N      -6.103357      2.124949      5.510514
  C      -5.936702      2.650591      6.730667
  C      -8.005240     -0.131724      4.314068
  H      -4.365665     -5.206142      8.759219
  H      -4.087649     -3.471810      9.031732
  H      -5.046743     -4.412945     10.200791
  H      -6.842366     -4.758432      8.495393
  H      -6.556716     -3.031608      8.745861
  H      -6.173907     -5.860913      6.390522
  H      -5.699293     -5.593590      3.969185
  H      -5.125940     -3.336933      3.050569
  H      -2.789391     -1.403782      5.996273
  H      -5.466411     -1.663219      7.002921
  H      -1.392736      8.261408     -0.628628
  H      -2.671664      7.039019     -0.420891
  H      -3.083595      8.766029     -0.394757
  H      -1.326282      7.334504      1.701737
  H      -1.725058      9.057451      1.714231
  H      -4.098231      9.797010      2.114662
  H      -6.241912      9.288170      3.257592
  H      -6.755670      6.951159      3.972309
  H      -2.840983      5.640468      4.942157
  H      -2.931390      5.672905      2.436614
  H     -10.966840     -2.349289      3.489351
  H     -10.509494     -1.904172      5.145875
  H     -10.523056     -3.618245      4.658131
  H      -8.623227     -3.202907      3.077222
  H      -8.166772     -2.757154      4.725514
  H      -9.001205     -1.457668      1.352323
  H      -8.535421      0.863565      0.609666
  H      -7.768538      2.580028      2.256536
  H      -6.777439      3.011142      7.338886
  H      -7.850055     -0.409399      5.360556
  N      -3.635536      1.827479      3.350928
  N      -3.583962      1.781150      2.151393
  H      -2.683069      2.090434      1.730055
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763802801742
  N      -2.454135      0.710511      6.009723
  Mo     -3.924572      2.051705      5.168873
  N      -4.665117      2.703213      7.082119
  C      -4.238342      3.387110      8.280736
  C      -3.081360      2.668625      8.982640
  N      -1.908261      2.525638      8.149474
  C      -1.216830      1.263637      8.077278
  C      -1.159197      0.683829      6.648766
  C      -1.238784      3.712649      7.682952
  C      -1.156815      3.854520      6.139589
  N      -2.413796      3.612826      5.469444
  H      -0.435088      1.233822      6.033892
  H      -0.804541     -0.359970      6.701495
  H      -0.179736      1.351752      8.456272
  H      -1.742230      0.546894      8.722703
  H      -0.823401      4.882045      5.915182
  H      -0.395699      3.175392      5.734473
  H      -1.768119      4.588519      8.081910
  H      -0.200440      3.755893      8.065239
  H      -5.082562      3.485801      8.984145
  H      -3.922898      4.411742      8.017620
  H      -3.411465      1.665525      9.283547
  H      -2.859429      3.235004      9.910140
  C      -4.837025     -4.278397      9.137504
  C      -6.113325     -3.951451      8.348901
  C      -5.844784     -3.783801      6.875216
  C      -5.903052     -4.878819      6.000357
  C      -5.634494     -4.731352      4.636473
  C      -5.306234     -3.482036      4.119265
  C      -5.228974     -2.376766      4.980048
  C      -4.940113     -1.042295      4.391317
  O      -5.171089     -0.744690      3.235128
  N      -4.349358     -0.091734      5.283225
  C      -3.154929     -0.383538      5.810087
  C      -5.494850     -2.535766      6.348414
  C      -2.336153      8.033124     -0.098729
  C      -2.109680      8.062975      1.419438
  C      -3.370394      7.767263      2.191365
  C      -4.313623      8.774911      2.440449
  C      -5.518788      8.490567      3.085729
  C      -5.806358      7.190373      3.496784
  C      -4.861556      6.176429      3.287536
  C      -5.216927      4.782941      3.703819
  O      -6.267481      4.257206      3.357947
  N      -4.312374      4.102359      4.519278
  C      -3.139398      4.582685      4.973215
  C      -3.654748      6.470008      2.635644
  C     -10.290185     -2.595978      4.312273
  C      -8.822352     -2.481049      3.878363
  C      -8.473140     -1.091461      3.408354
  C      -8.647202     -0.711607      2.070814
  C      -8.384930      0.594634      1.654711
  C      -7.954760      1.556761      2.568292
  C      -7.747789      1.182616      3.899405
  C      -7.402629      2.184963      4.947305
  O      -8.230586      2.967015      5.391105
  N      -6.101440      2.124545      5.512412
  C      -5.934206      2.649504      6.732813
  C      -8.004132     -0.131260      4.311949
  H      -4.375159     -5.204861      8.766885
  H      -4.096251     -3.470509      9.038392
  H      -5.059262     -4.409601     10.205893
  H      -6.850759     -4.755151      8.496173
  H      -6.564184     -3.028338      8.745650
  H      -6.176003     -5.860757      6.394539
  H      -5.695298     -5.596281      3.974094
  H      -5.119752     -3.340663      3.054262
  H      -2.787287     -1.404812      5.997584
  H      -5.470094     -1.662322      7.003753
  H      -1.405826      8.264790     -0.636391
  H      -2.685880      7.043769     -0.427552
  H      -3.095037      8.771349     -0.395059
  H      -1.332638      7.331029      1.691151
  H      -1.728216      9.054644      1.709756
  H      -4.101556      9.796162      2.115040
  H      -6.241951      9.287914      3.264371
  H      -6.754330      6.951013      3.980376
  H      -2.839873      5.639242      4.943274
  H      -2.935210      5.671648      2.432827
  H     -10.965233     -2.345503      3.481190
  H     -10.508329     -1.903820      5.138760
  H     -10.522988     -3.616983      4.647837
  H      -8.622072     -3.200104      3.068563
  H      -8.166065     -2.757828      4.717950
  H      -8.994677     -1.452151      1.346142
  H      -8.526244      0.869993      0.608045
  H      -7.761469      2.583497      2.259057
  H      -6.774648      3.009711      7.341634
  H      -7.851073     -0.410614      5.358310
  N      -3.635313      1.826039      3.351707
  N      -3.585064      1.779527      2.152128
  H      -2.684655      2.088730      1.729686
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763805378110
  N      -2.453899      0.708609      6.009410
  Mo     -3.924214      2.049659      5.168423
  N      -4.662913      2.702862      7.081896
  C      -4.235063      3.387561      8.279694
  C      -3.077825      2.669303      8.981365
  N      -1.905589      2.524777      8.147303
  C      -1.214995      1.262257      8.075822
  C      -1.158556      0.681536      6.647698
  C      -1.235632      3.710905      7.679159
  C      -1.154996      3.851541      6.135586
  N      -2.412761      3.610158      5.466758
  H      -0.434472      1.230726      6.032078
  H      -0.804524     -0.362463      6.700721
  H      -0.177668      1.349972      8.454283
  H      -1.740614      0.546354      8.721997
  H      -0.821238      4.878715      5.910104
  H      -0.394652      3.171723      5.730202
  H      -1.763924      4.587502      8.077919
  H      -0.196892      3.753552      8.060429
  H      -5.078784      3.486960      8.983604
  H      -3.919601      4.411929      8.015552
  H      -3.408181      1.666715      9.283698
  H      -2.854785      3.236601      9.908041
  C      -4.840302     -4.275284      9.145170
  C      -6.115693     -3.947514      8.355405
  C      -5.846099     -3.782610      6.881617
  C      -5.903575     -4.879370      6.008850
  C      -5.634155     -4.734553      4.644860
  C      -5.305715     -3.486206      4.125421
  C      -5.229124     -2.379279      4.984100
  C      -4.940047     -1.045940      4.392927
  O      -5.169720     -0.750827      3.235897
  N      -4.349498     -0.093735      5.283504
  C      -3.155048     -0.385350      5.810495
  C      -5.495940     -2.535587      6.352609
  C      -2.344065      8.043471     -0.099046
  C      -2.113744      8.063152      1.418680
  C      -3.373399      7.766987      2.192190
  C      -4.316200      8.774695      2.442891
  C      -5.520318      8.490339      3.090035
  C      -5.807355      7.190059      3.501277
  C      -4.863079      6.176029      3.290202
  C      -5.218290      4.782424      3.706153
  O      -6.271070      4.258544      3.364120
  N      -4.311989      4.100324      4.518284
  C      -3.138599      4.580267      4.971294
  C      -3.657173      6.469698      2.636616
  C     -10.292419     -2.593101      4.300898
  C      -8.823750     -2.480267      3.869216
  C      -8.471191     -1.090546      3.402140
  C      -8.639789     -0.708757      2.064481
  C      -8.374249      0.597655      1.651025
  C      -7.946130      1.558120      2.567345
  C      -7.744804      1.182019      3.898728
  C      -7.401883      2.181979      4.949840
  O      -8.232019      2.959863      5.396884
  N      -6.100317      2.123372      5.513751
  C      -5.932326      2.648490      6.734029
  C      -8.004415     -0.132031      4.308711
  H      -4.379777     -5.203092      8.776261
  H      -4.098160     -3.468766      9.045080
  H      -5.063272     -4.404387     10.213657
  H      -6.854482     -4.749812      8.503566
  H      -6.565259     -3.023064      8.750486
  H      -6.176693     -5.860567      6.404766
  H      -5.694389     -5.600795      3.984146
  H      -5.118690     -3.346831      3.060241
  H      -2.787572     -1.406565      5.998644
  H      -5.471588     -1.660818      7.006188
  H      -1.414431      8.276007     -0.637541
  H      -2.697269      7.057156     -0.433258
  H      -3.101619      8.785633     -0.388894
  H      -1.338480      7.327015      1.684014
  H      -1.728208      9.051776      1.714091
  H      -4.104552      9.795998      2.117358
  H      -6.243154      9.287696      3.269979
  H      -6.754667      6.950708      3.986165
  H      -2.838918      5.636784      4.941493
  H      -2.938023      5.671360      2.432366
  H     -10.965814     -2.339906      3.469298
  H     -10.510323     -1.901878      5.128235
  H     -10.527658     -3.614204      4.634462
  H      -8.623704     -3.198290      3.058447
  H      -8.169203     -2.759724      4.709276
  H      -8.985555     -1.447919      1.337582
  H      -8.511421      0.874504      0.604196
  H      -7.750231      2.584993      2.260198
  H      -6.772319      3.008521      7.343560
  H      -7.855598     -0.412745      5.355319
  N      -3.637687      1.822905      3.350900
  N      -3.590054      1.775441      2.151284
  H      -2.690233      2.083199      1.726548
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763808540743
  N      -2.454568      0.707102      6.009078
  Mo     -3.924071      2.048639      5.167841
  N      -4.660909      2.703335      7.081639
  C      -4.231930      3.388787      8.278634
  C      -3.074753      2.670479      8.980308
  N      -1.903569      2.523588      8.145261
  C      -1.214483      1.260147      8.074793
  C      -1.158973      0.678823      6.647014
  C      -1.232247      3.708441      7.675695
  C      -1.152766      3.848018      6.131926
  N      -2.411448      3.607695      5.464339
  H      -0.434473      1.227034      6.031009
  H      -0.806129     -0.365576      6.700049
  H      -0.177081      1.346760      8.453331
  H      -1.741157      0.545338      8.721316
  H      -0.818179      4.874710      5.905511
  H      -0.393539      3.167209      5.726157
  H      -1.758965      4.586059      8.074309
  H      -0.193116      3.749695      8.056047
  H      -5.075243      3.489108      8.982909
  H      -3.916168      4.412785      8.013409
  H      -3.405845      1.668678      9.284435
  H      -2.850302      3.238895      9.905965
  C      -4.846266     -4.271120      9.151729
  C      -6.120214     -3.941686      8.360272
  C      -5.848954     -3.779895      6.886466
  C      -5.905477     -4.878622      6.016067
  C      -5.634830     -4.736847      4.652025
  C      -5.305869     -3.489656      4.130123
  C      -5.229960     -2.380870      4.986418
  C      -4.940043     -1.048882      4.392487
  O      -5.168034     -0.756466      3.234531
  N      -4.350111     -0.094825      5.281902
  C      -3.156033     -0.386560      5.809641
  C      -5.498254     -2.534091      6.355028
  C      -2.354484      8.057566     -0.101644
  C      -2.117136      8.061209      1.415066
  C      -3.375051      7.766476      2.191978
  C      -4.315819      8.775612      2.444977
  C      -5.518292      8.493168      3.095860
  C      -5.805908      7.193381      3.508433
  C      -4.863753      6.177968      3.294838
  C      -5.220047      4.784816      3.711283
  O      -6.275851      4.263806      3.374058
  N      -4.311293      4.099778      4.518034
  C      -3.137188      4.578608      4.970223
  C      -3.659275      6.469825      2.637708
  C     -10.292324     -2.593955      4.291169
  C      -8.822713     -2.482589      3.862282
  C      -8.467358     -1.092748      3.397714
  C      -8.629364     -0.709848      2.059600
  C      -8.360787      0.596611      1.648321
  C      -7.935917      1.556120      2.567175
  C      -7.741531      1.178975      3.899240
  C      -7.401940      2.177072      4.953533
  O      -8.235206      2.949701      5.403844
  N      -6.099560      2.122482      5.515390
  C      -5.930690      2.648066      6.735466
  C      -8.004391     -0.135093      4.307223
  H      -4.387577     -5.200594      8.784730
  H      -4.102176     -3.466481      9.050925
  H      -5.070493     -4.397923     10.220229
  H      -6.861006     -4.742016      8.509124
  H      -6.567939     -3.015529      8.753424
  H      -6.179004     -5.858935      6.413891
  H      -5.694445     -5.604562      3.993188
  H      -5.117993     -3.352585      3.064787
  H      -2.788909     -1.407834      5.998161
  H      -5.474464     -1.657804      7.006573
  H      -1.425974      8.290075     -0.642083
  H      -2.714757      7.076554     -0.443843
  H      -3.109009      8.806834     -0.380915
  H      -1.345787      7.317348      1.669950
  H      -1.723342      9.044370      1.717930
  H      -4.103784      9.796493      2.118367
  H      -6.239547      9.291540      3.277641
  H      -6.752238      6.955560      3.995977
  H      -2.837028      5.635007      4.941319
  H      -2.941873      5.670467      2.431354
  H     -10.963854     -2.338792      3.458669
  H     -10.510701     -1.903413      5.118946
  H     -10.529548     -3.615124      4.623099
  H      -8.622151     -3.199830      3.050952
  H      -8.170098     -2.763974      4.703222
  H      -8.972303     -1.448200      1.330541
  H      -8.492986      0.874271      0.601059
  H      -7.737584      2.583042      2.261775
  H      -6.770219      3.007532      7.345944
  H      -7.860798     -0.416369      5.354402
  N      -3.641205      1.821370      3.349665
  N      -3.597560      1.773130      2.149977
  H      -2.698079      2.077455      1.722037
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763810584778
  N      -2.455534      0.710865      6.008663
  Mo     -3.926203      2.052591      5.169296
  N      -4.664485      2.703834      7.083615
  C      -4.236576      3.387374      8.282052
  C      -3.079259      2.668454      8.982879
  N      -1.907082      2.524740      8.148620
  C      -1.216596      1.262236      8.075732
  C      -1.160183      0.683122      6.646967
  C      -1.237165      3.711276      7.681476
  C      -1.157190      3.853669      6.138014
  N      -2.415150      3.612963      5.469343
  H      -0.436104      1.233020      6.031976
  H      -0.806143     -0.360939      6.698766
  H      -0.179261      1.349461      8.454282
  H      -1.742266      0.545671      8.721125
  H      -0.823583      4.881117      5.913557
  H      -0.396974      3.174360      5.731549
  H      -1.765095      4.587513      8.081505
  H      -0.198233      3.753255      8.062283
  H      -5.080244      3.485883      8.986155
  H      -3.921304      4.412067      8.018960
  H      -3.409587      1.665565      9.284233
  H      -2.856156      3.234826      9.910111
  C      -4.836739     -4.276828      9.139325
  C      -6.112794     -3.948500      8.350857
  C      -5.844369     -3.782029      6.877039
  C      -5.901597     -4.878061      6.003335
  C      -5.633255     -4.731837      4.639297
  C      -5.306047     -3.482792      4.120736
  C      -5.229646     -2.376591      4.980359
  C      -4.941419     -1.042529      4.390323
  O      -5.171845     -0.746346      3.233722
  N      -4.350904     -0.091020      5.281659
  C      -3.156401     -0.382993      5.808296
  C      -5.495496     -2.534296      6.348904
  C      -2.337796      8.031750     -0.099476
  C      -2.109857      8.057559      1.418488
  C      -3.370879      7.765137      2.191163
  C      -4.313362      8.774370      2.436949
  C      -5.518597      8.493087      3.083363
  C      -5.807318      7.194361      3.498358
  C      -4.863627      6.178879      3.291737
  C      -5.220830      4.786565      3.710033
  O      -6.274122      4.263384      3.368450
  N      -4.314475      4.103810      4.521469
  C      -3.141180      4.583491      4.974984
  C      -3.656365      6.469587      2.639375
  C     -10.290958     -2.595924      4.305214
  C      -8.822418     -2.481901      3.873409
  C      -8.471117     -1.091971      3.405959
  C      -8.640134     -0.710693      2.068204
  C      -8.375696      0.595800      1.654327
  C      -7.948226      1.556895      2.570283
  C      -7.746615      1.181406      3.901780
  C      -7.404262      2.181806      4.952750
  O      -8.235080      2.958623      5.400384
  N      -6.102327      2.124513      5.515804
  C      -5.934033      2.648991      6.736330
  C      -8.005165     -0.132744      4.312231
  H      -4.376364     -5.204243      8.769241
  H      -4.094802     -3.470117      9.039319
  H      -5.058834     -4.406893     10.207878
  H      -6.851350     -4.751058      8.498755
  H      -6.562189     -3.024519      8.747220
  H      -6.173673     -5.859819      6.398567
  H      -5.693287     -5.597546      3.977871
  H      -5.119773     -3.342290      3.055580
  H      -2.788859     -1.404387      5.995320
  H      -5.471292     -1.660096      7.003240
  H      -1.407250      8.261747     -0.637472
  H      -2.690744      7.044092     -0.430062
  H      -3.094665      8.772907     -0.393633
  H      -1.335526      7.321942      1.687937
  H      -1.724115      9.047078      1.710627
  H      -4.100484      9.794412      2.108293
  H      -6.241081      9.291579      3.259617
  H      -6.755622      6.957271      3.982405
  H      -2.841735      5.640115      4.946479
  H      -2.937572      5.670040      2.438635
  H     -10.964634     -2.343525      3.473606
  H     -10.509388     -1.904687      5.132393
  H     -10.525273     -3.617142      4.639051
  H      -8.621741     -3.199945      3.062821
  H      -8.167615     -2.760559      4.713540
  H      -8.985347     -1.450344      1.341547
  H      -8.513194      0.872188      0.607420
  H      -7.753163      2.583831      2.262836
  H      -6.773924      3.007851      7.346690
  H      -7.856107     -0.412923      5.358944
  N      -3.640479      1.828162      3.351285
  N      -3.593740      1.782362      2.151578
  H      -2.695122      2.092953      1.726341
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763812112160
  N      -2.455732      0.712177      6.009000
  Mo     -3.926983      2.053945      5.170594
  N      -4.665251      2.703773      7.085427
  C      -4.237366      3.386908      8.284114
  C      -3.079795      2.667972      8.984517
  N      -1.907748      2.524938      8.149958
  C      -1.216930      1.262654      8.076366
  C      -1.160350      0.684391      6.647284
  C      -1.238175      3.711927      7.683479
  C      -1.158465      3.855282      6.140103
  N      -2.416442      3.614585      5.471444
  H      -0.436403      1.234809      6.032592
  H      -0.806091     -0.359622      6.698477
  H      -0.179636      1.349870      8.455039
  H      -1.742482      0.545600      8.721317
  H      -0.825187      4.882957      5.916212
  H      -0.398121      3.176422      5.733119
  H      -1.766308      4.587776      8.084092
  H      -0.199211      3.753977      8.064193
  H      -5.080993      3.484953      8.988330
  H      -3.922312      4.411764      8.021400
  H      -3.409841      1.664874      9.285487
  H      -2.856707      3.234005      9.911960
  C      -4.833278     -4.277134      9.136370
  C      -6.110073     -3.948986      8.349039
  C      -5.842836     -3.781783      6.875086
  C      -5.900884     -4.877322      6.000819
  C      -5.633495     -4.730372      4.636669
  C      -5.306443     -3.481087      4.118571
  C      -5.229287     -2.375371      4.978746
  C      -4.941002     -1.041058      4.389295
  O      -5.172614     -0.743893      3.233168
  N      -4.350639     -0.089968      5.281096
  C      -3.156047     -0.381833      5.807551
  C      -5.494198     -2.533813      6.347380
  C      -2.335994      8.023369     -0.101043
  C      -2.108552      8.053180      1.416921
  C      -3.369957      7.763057      2.189839
  C      -4.311763      8.773369      2.433829
  C      -5.517338      8.493995      3.080453
  C      -5.807157      7.196119      3.497365
  C      -4.864155      6.179651      3.292555
  C      -5.222305      4.788035      3.712337
  O      -6.275928      4.265163      3.371323
  N      -4.316003      4.105368      4.523965
  C      -3.142787      4.585150      4.977631
  C      -3.656526      6.468450      2.640013
  C     -10.291151     -2.596949      4.304060
  C      -8.822432     -2.481921      3.873141
  C      -8.471606     -1.091584      3.406551
  C      -8.641143     -0.709458      2.069098
  C      -8.377238      0.597387      1.656004
  C      -7.949753      1.557972      2.572482
  C      -7.747611      1.181664      3.903669
  C      -7.405389      2.181608      4.955066
  O      -8.236336      2.957882      5.403356
  N      -6.103189      2.124718      5.517622
  C      -5.934843      2.648723      6.738325
  C      -8.005647     -0.132843      4.313323
  H      -4.372798     -5.204191      8.765518
  H      -4.091756     -3.470060      9.036139
  H      -5.054493     -4.407764     10.205035
  H      -6.848238     -4.751863      8.497158
  H      -6.559498     -3.025328      8.746129
  H      -6.172771     -5.859272      6.395712
  H      -5.694144     -5.595701      3.974800
  H      -5.120781     -3.340053      3.053381
  H      -2.788119     -1.403251      5.993672
  H      -5.469477     -1.659978      7.002193
  H      -1.405225      8.251712     -0.639367
  H      -2.689031      7.034857     -0.429003
  H      -3.092630      8.763858     -0.397469
  H      -1.334580      7.317969      1.688529
  H      -1.722583      9.043303      1.706668
  H      -4.098089      9.792736      2.103595
  H      -6.239231      9.293317      3.255371
  H      -6.755729      6.960491      3.981594
  H      -2.843574      5.641848      4.949442
  H      -2.938271      5.668049      2.440758
  H     -10.964513     -2.344557      3.472192
  H     -10.510457     -1.906229      5.131442
  H     -10.525070     -3.618461      4.637285
  H      -8.620913     -3.199480      3.062334
  H      -8.167948     -2.760645      4.713500
  H      -8.986388     -1.448710      1.342047
  H      -8.515185      0.874446      0.609334
  H      -7.755266      2.585225      2.265690
  H      -6.774740      3.007104      7.348958
  H      -7.856305     -0.413637      5.359830
  N      -3.641676      1.830962      3.352277
  N      -3.595711      1.786163      2.152505
  H      -2.696947      2.096035      1.727025
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763814297245
  N      -2.458181      0.714054      6.010076
  Mo     -3.930017      2.056490      5.173609
  N      -4.666359      2.704800      7.089746
  C      -4.237401      3.387993      8.288055
  C      -3.079312      2.668979      8.987572
  N      -1.908596      2.525096      8.151315
  C      -1.218422      1.262434      8.077218
  C      -1.162428      0.685178      6.647871
  C      -1.238511      3.711870      7.684910
  C      -1.160320      3.856082      6.141551
  N      -2.419156      3.616319      5.474041
  H      -0.438437      1.235684      6.033268
  H      -0.808782     -0.359080      6.697993
  H      -0.181108      1.348666      8.456129
  H      -1.744603      0.545412      8.721702
  H      -0.826868      4.883731      5.917857
  H      -0.400764      3.177108      5.733286
  H      -1.765732      4.587842      8.086465
  H      -0.199160      3.752985      8.064680
  H      -5.080512      3.486199      8.992869
  H      -3.922362      4.412737      8.024895
  H      -3.409451      1.666194      9.289486
  H      -2.854863      3.235395      9.914458
  C      -4.827715     -4.275278      9.134598
  C      -6.105541     -3.949328      8.348031
  C      -5.839445     -3.781636      6.873921
  C      -5.896406     -4.877196      5.999587
  C      -5.630021     -4.729718      4.635312
  C      -5.305015     -3.479909      4.117150
  C      -5.229014     -2.374135      4.977337
  C      -4.942508     -1.039422      4.387758
  O      -5.174706     -0.742466      3.231710
  N      -4.352204     -0.088079      5.279370
  C      -3.157625     -0.379968      5.805791
  C      -5.492945     -2.533142      6.346107
  C      -2.337846      8.014242     -0.106323
  C      -2.106791      8.040907      1.411135
  C      -3.368134      7.757317      2.186625
  C      -4.306263      8.771568      2.428780
  C      -5.511705      8.498334      3.078206
  C      -5.805298      7.202746      3.499712
  C      -4.865987      6.182578      3.296849
  C      -5.227514      4.793071      3.720692
  O      -6.284017      4.273047      3.384272
  N      -4.319809      4.108602      4.529328
  C      -3.145841      4.587554      4.982036
  C      -3.658365      6.465231      2.641448
  C     -10.292550     -2.598960      4.294058
  C      -8.822499     -2.482341      3.868176
  C      -8.470851     -1.091057      3.405120
  C      -8.637590     -0.706234      2.068102
  C      -8.372948      0.601440      1.658180
  C      -7.947243      1.560150      2.577445
  C      -7.748057      1.181232      3.908323
  C      -7.408072      2.179046      4.962519
  O      -8.241245      2.950800      5.414342
  N      -6.104965      2.125161      5.523250
  C      -5.936256      2.648846      6.744081
  C      -8.007021     -0.134093      4.314861
  H      -4.365733     -5.201418      8.763303
  H      -4.087746     -3.466803      9.034081
  H      -5.048118     -4.406500     10.203361
  H      -6.842321     -4.753409      8.496558
  H      -6.556257     -3.026404      8.745391
  H      -6.166565     -5.859596      6.394558
  H      -5.689862     -5.595057      3.973376
  H      -5.119953     -3.338589      3.051891
  H      -2.789235     -1.401556      5.990068
  H      -5.469370     -1.659283      7.000948
  H      -1.407139      8.238439     -0.646501
  H      -2.696701      7.027931     -0.434574
  H      -3.091300      8.758967     -0.400224
  H      -1.336789      7.300575      1.680109
  H      -1.714070      9.028253      1.701306
  H      -4.089797      9.789154      2.094870
  H      -6.230573      9.300661      3.251840
  H      -6.753862      6.971947      3.986259
  H      -2.846370      5.644194      4.954443
  H      -2.942971      5.661816      2.444043
  H     -10.963377     -2.345707      3.460398
  H     -10.515054     -1.909713      5.121822
  H     -10.526858     -3.621160      4.624895
  H      -8.617900     -3.198477      3.056876
  H      -8.170604     -2.762089      4.710205
  H      -8.981318     -1.443994      1.338810
  H      -8.508925      0.880619      0.611810
  H      -7.752509      2.588150      2.273255
  H      -6.775918      3.006401      7.355497
  H      -7.860193     -0.416714      5.361222
  N      -3.648911      1.835792      3.354069
  N      -3.608287      1.792411      2.154105
  H      -2.708326      2.094402      1.725440
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763815517251
  N      -2.456040      0.713492      6.008787
  Mo     -3.928536      2.055371      5.172578
  N      -4.664107      2.704165      7.088891
  C      -4.234669      3.387426      8.286981
  C      -3.076172      2.668615      8.986040
  N      -1.905711      2.524904      8.149421
  C      -1.215292      1.262379      8.075167
  C      -1.159913      0.685005      6.645871
  C      -1.236130      3.711726      7.682385
  C      -1.158717      3.855637      6.138944
  N      -2.417822      3.615513      5.472064
  H      -0.436414      1.235645      6.030822
  H      -0.805926     -0.359140      6.695845
  H      -0.177804      1.348929      8.453532
  H      -1.740968      0.545317      8.720014
  H      -0.825616      4.883328      5.914899
  H      -0.399180      3.176788      5.730444
  H      -1.763295      4.587678      8.084057
  H      -0.196575      3.753076      8.061574
  H      -5.077472      3.485488      8.992183
  H      -3.919941      4.412214      8.023628
  H      -3.406030      1.665784      9.288113
  H      -2.851478      3.235097      9.912827
  C      -4.837710     -4.273119      9.139237
  C      -6.113104     -3.945453      8.349431
  C      -5.843444     -3.779766      6.875742
  C      -5.899719     -4.876330      6.002619
  C      -5.630563     -4.730773      4.638690
  C      -5.303546     -3.481874      4.119618
  C      -5.228123     -2.375136      4.978621
  C      -4.940193     -1.041250      4.387870
  O      -5.171524     -0.745263      3.231435
  N      -4.350235     -0.089242      5.279174
  C      -3.155478     -0.380700      5.805338
  C      -5.494648     -2.532251      6.347114
  C      -2.341215      8.019707     -0.105129
  C      -2.109469      8.043484      1.412279
  C      -3.370363      7.758344      2.187945
  C      -4.308731      8.771964      2.431764
  C      -5.513783      8.497541      3.081395
  C      -5.806623      7.201409      3.501677
  C      -4.867019      6.181799      3.297301
  C      -5.227692      4.791947      3.720772
  O      -6.284960      4.272279      3.386168
  N      -4.319137      4.107372      4.528318
  C      -3.144937      4.586560      4.980342
  C      -3.659863      6.465608      2.641504
  C     -10.290312     -2.600325      4.292024
  C      -8.820384     -2.483553      3.865758
  C      -8.468777     -1.091994      3.403467
  C      -8.634665     -0.706644      2.066501
  C      -8.369832      0.601219      1.657324
  C      -7.944751      1.559602      2.577241
  C      -7.746482      1.180160      3.908092
  C      -7.406943      2.177288      4.963216
  O      -8.240665      2.947943      5.415913
  N      -6.103523      2.124047      5.523205
  C      -5.934195      2.647699      6.744028
  C      -8.005731     -0.135326      4.313939
  H      -4.376637     -5.200463      8.769834
  H      -4.095996     -3.466141      9.039737
  H      -5.060837     -4.402970     10.207601
  H      -6.851727     -4.747995      8.497100
  H      -6.562972     -3.021302      8.744884
  H      -6.171664     -5.857975      6.398239
  H      -5.689951     -5.596861      3.977694
  H      -5.116542     -3.341977      3.054508
  H      -2.786904     -1.402161      5.989977
  H      -5.471559     -1.657584      7.000895
  H      -1.410763      8.244995     -0.645284
  H      -2.700193      7.034068     -0.435182
  H      -3.094823      8.764982     -0.397234
  H      -1.339183      7.302832      1.679552
  H      -1.716783      9.030374      1.704051
  H      -4.092781      9.790025      2.098972
  H      -6.232876      9.299400      3.256244
  H      -6.754818      6.969718      3.988519
  H      -2.845832      5.643307      4.952870
  H      -2.944203      5.662714      2.442957
  H     -10.961358     -2.346415      3.458744
  H     -10.512472     -1.911614      5.120326
  H     -10.524638     -3.622723      4.622234
  H      -8.616102     -3.199194      3.053937
  H      -8.168232     -2.763846      4.707421
  H      -8.977786     -1.444150      1.336668
  H      -8.505104      0.880825      0.610975
  H      -7.749641      2.587659      2.273526
  H      -6.773602      3.004968      7.355947
  H      -7.859562     -0.418413      5.360271
  N      -3.648521      1.834338      3.352922
  N      -3.608705      1.790834      2.152938
  H      -2.709354      2.093656      1.723612
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763817060441
  N      -2.456460      0.714197      6.009237
  Mo     -3.929468      2.056224      5.173796
  N      -4.664514      2.704438      7.090481
  C      -4.234733      3.387424      8.288593
  C      -3.076055      2.668421      8.987204
  N      -1.905822      2.524911      8.150238
  C      -1.215343      1.262423      8.075517
  C      -1.160177      0.685545      6.646070
  C      -1.236367      3.711878      7.683348
  C      -1.159455      3.856294      6.139944
  N      -2.418755      3.616345      5.473357
  H      -0.436806      1.236387      6.031046
  H      -0.806139     -0.358608      6.695605
  H      -0.177810      1.348881      8.453804
  H      -1.740915      0.545147      8.720216
  H      -0.826458      4.884073      5.916123
  H      -0.400021      3.177607      5.730975
  H      -1.763376      4.587712      8.085483
  H      -0.196677      3.753107      8.062195
  H      -5.077364      3.485409      8.994006
  H      -3.919992      4.412232      8.025338
  H      -3.405849      1.665517      9.289112
  H      -2.851143      3.234681      9.914074
  C      -4.835660     -4.273460      9.138193
  C      -6.111307     -3.945688      8.348838
  C      -5.842122     -3.779658      6.875098
  C      -5.898508     -4.876054      6.001768
  C      -5.629722     -4.730193      4.637790
  C      -5.303080     -3.481134      4.118871
  C      -5.227621     -2.374553      4.978081
  C      -4.940442     -1.040439      4.387546
  O      -5.171964     -0.744399      3.231161
  N      -4.350398     -0.088558      5.278908
  C      -3.155611     -0.380018      5.805072
  C      -5.493645     -2.531981      6.346620
  C      -2.340789      8.013942     -0.106724
  C      -2.109019      8.040420      1.410647
  C      -3.369944      7.756775      2.186814
  C      -4.307596      8.771208      2.429963
  C      -5.512789      8.498128      3.079917
  C      -5.806426      7.202561      3.501330
  C      -4.867495      6.182163      3.297792
  C      -5.228967      4.792965      3.722748
  O      -6.287077      4.273994      3.389729
  N      -4.320384      4.108366      4.530289
  C      -3.146003      4.587458      4.982027
  C      -3.660242      6.464607      2.641534
  C     -10.290543     -2.600948      4.288807
  C      -8.820181     -2.483080      3.864356
  C      -8.468838     -1.091089      3.403178
  C      -8.634548     -0.704810      2.066458
  C      -8.369901      0.603411      1.658310
  C      -7.945220      1.561213      2.579046
  C      -7.747154      1.180827      3.909657
  C      -7.407934      2.177236      4.965557
  O      -8.242015      2.946955      5.419176
  N      -6.104317      2.124256      5.525163
  C      -5.934729      2.647647      6.746078
  C      -8.006202     -0.135012      4.314452
  H      -4.374605     -5.200650      8.768386
  H      -4.094051     -3.466376      9.038746
  H      -5.058483     -4.403660     10.206580
  H      -6.849828     -4.748316      8.496541
  H      -6.561139     -3.021668      8.744635
  H      -6.170193     -5.857818      6.397272
  H      -5.689133     -5.596165      3.976641
  H      -5.116468     -3.340999      3.053718
  H      -2.786939     -1.401544      5.989164
  H      -5.470314     -1.657466      7.000607
  H      -1.410288      8.237960     -0.647322
  H      -2.700107      7.027815     -0.434946
  H      -3.094197      8.758899     -0.400159
  H      -1.338778      7.300194      1.679251
  H      -1.716291      9.027802      1.700663
  H      -4.091012      9.788867      2.096342
  H      -6.231335      9.300617      3.254133
  H      -6.754714      6.971859      3.988460
  H      -2.846981      5.644225      4.954785
  H      -2.945233      5.661021      2.443482
  H     -10.960754     -2.346962      3.454875
  H     -10.514121     -1.912853      5.117241
  H     -10.524663     -3.623678      4.618144
  H      -8.614528     -3.198217      3.052429
  H      -8.168843     -2.763401      4.706638
  H      -8.977312     -1.441866      1.336003
  H      -8.504989      0.883775      0.612139
  H      -7.750188      2.589509      2.276088
  H      -6.774041      3.004543      7.358343
  H      -7.860172     -0.418887      5.360592
  N      -3.650729      1.836027      3.353742
  N      -3.612582      1.793469      2.153692
  H      -2.713166      2.094957      1.723531
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763821578777
  N      -2.459777      0.720137      6.011491
  Mo     -3.937024      2.063214      5.182747
  N      -4.666427      2.706591      7.103010
  C      -4.233406      3.387946      8.300850
  C      -3.072832      2.668010      8.995525
  N      -1.905451      2.525223      8.154625
  C      -1.214998      1.262730      8.076582
  C      -1.162006      0.689771      6.646015
  C      -1.236627      3.712911      7.688266
  C      -1.164926      3.861242      6.145030
  N      -2.426436      3.622935      5.481851
  H      -0.439719      1.242123      6.031014
  H      -0.807950     -0.354566      6.691670
  H      -0.177088      1.348024      8.454282
  H      -1.740184      0.544153      8.720181
  H      -0.832799      4.889608      5.922570
  H      -0.406869      3.183670      5.731661
  H      -1.761589      4.588128      8.094432
  H      -0.195565      3.752452      8.063571
  H      -5.074324      3.485134      9.008386
  H      -3.919131      4.412948      8.037840
  H      -3.402008      1.664859      9.297323
  H      -2.845228      3.233291      9.922356
  C      -4.826056     -4.271697      9.131384
  C      -6.102416     -3.944820      8.342783
  C      -5.834268     -3.777481      6.868988
  C      -5.888750     -4.873613      5.995194
  C      -5.620956     -4.726585      4.631134
  C      -5.297441     -3.476564      4.112567
  C      -5.223854     -2.370214      4.972246
  C      -4.941011     -1.034867      4.382271
  O      -5.174744     -0.738688      3.226413
  N      -4.351184     -0.083146      5.273925
  C      -3.156134     -0.374321      5.800420
  C      -5.488749     -2.528831      6.340851
  C      -2.336030      7.972027     -0.115829
  C      -2.104642      8.013230      1.401291
  C      -3.367038      7.742968      2.179846
  C      -4.299399      8.764379      2.414038
  C      -5.506258      8.503462      3.065929
  C      -5.806857      7.213276      3.498593
  C      -4.873306      6.186177      3.304425
  C      -5.241753      4.802658      3.741583
  O      -6.306630      4.289545      3.421242
  N      -4.331281      4.116599      4.545914
  C      -3.155205      4.594803      4.994425
  C      -3.664321      6.456440      2.645961
  C     -10.288788     -2.608917      4.264436
  C      -8.815525     -2.481369      3.853172
  C      -8.467365     -1.085467      3.401554
  C      -8.632287     -0.691072      2.067110
  C      -8.370012      0.620280      1.667737
  C      -7.948470      1.573124      2.595165
  C      -7.751528      1.184741      3.923589
  C      -7.415347      2.174999      4.986376
  O      -8.252851      2.936049      5.448116
  N      -6.109711      2.125517      5.541733
  C      -5.937772      2.646792      6.763340
  C      -8.008350     -0.134217      4.319622
  H      -4.363838     -5.197824      8.760367
  H      -4.085617     -3.463428      9.032722
  H      -5.048420     -4.403461     10.199680
  H      -6.839932     -4.748424      8.490260
  H      -6.553215     -3.021647      8.739447
  H      -6.158120     -5.856134      6.390411
  H      -5.678694     -5.592426      3.969656
  H      -5.111874     -3.335637      3.047321
  H      -2.786201     -1.396268      5.979630
  H      -5.466439     -1.654634      6.995318
  H      -1.404320      8.185759     -0.658493
  H      -2.700252      6.984278     -0.433612
  H      -3.085770      8.717479     -0.417318
  H      -1.337714      7.272479      1.677878
  H      -1.707877      9.001827      1.681423
  H      -4.077383      9.778029      2.071850
  H      -6.220515      9.311320      3.232842
  H      -6.756438      6.991643      3.987379
  H      -2.856919      5.651804      4.969111
  H      -2.953857      5.647141      2.455091
  H     -10.953257     -2.354069      3.426176
  H     -10.523090     -1.926366      5.094506
  H     -10.520403     -3.634560      4.586427
  H      -8.599311     -3.191801      3.039810
  H      -8.169812     -2.762156      4.699605
  H      -8.972219     -1.424236      1.331427
  H      -8.504440      0.907120      0.623235
  H      -7.755053      2.603690      2.298928
  H      -6.775994      3.000569      7.378867
  H      -7.863277     -0.424413      5.364151
  N      -3.670559      1.850139      3.359113
  N      -3.648014      1.814705      2.158610
  H      -2.746793      2.098091      1.719814
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763822837273
  N      -2.458242      0.716914      6.010069
  Mo     -3.933401      2.059602      5.177968
  N      -4.665032      2.705717      7.096571
  C      -4.233162      3.387804      8.294414
  C      -3.073524      2.668166      8.990878
  N      -1.904952      2.524683      8.151726
  C      -1.214697      1.262055      8.075403
  C      -1.161054      0.687109      6.645445
  C      -1.235639      3.711807      7.684815
  C      -1.161521      3.858011      6.141470
  N      -2.422118      3.619096      5.476824
  H      -0.438279      1.238533      6.030218
  H      -0.807218     -0.357223      6.692879
  H      -0.176918      1.347821      8.453265
  H      -1.740105      0.544282      8.719702
  H      -0.828884      4.886041      5.918239
  H      -0.402892      3.179817      5.730198
  H      -1.761399      4.587485      8.088940
  H      -0.195194      3.752005      8.061737
  H      -5.074735      3.485596      9.001104
  H      -3.918511      4.412620      8.031106
  H      -3.403171      1.665247      9.292917
  H      -2.846987      3.234002      9.917629
  C      -4.833428     -4.271512      9.136204
  C      -6.108741     -3.943868      8.346217
  C      -5.839019     -3.777900      6.872589
  C      -5.893565     -4.874668      5.999595
  C      -5.624474     -4.728906      4.635658
  C      -5.299412     -3.479560      4.116443
  C      -5.225608     -2.372644      4.975355
  C      -4.940532     -1.038158      4.384608
  O      -5.172173     -0.742761      3.228149
  N      -4.350934     -0.085853      5.276026
  C      -3.156190     -0.377270      5.802593
  C      -5.491954     -2.529956      6.343840
  C      -2.340428      7.994504     -0.111662
  C      -2.107876      8.027683      1.405461
  C      -3.369024      7.750634      2.183624
  C      -4.303834      8.768600      2.422941
  C      -5.509557      8.501604      3.074475
  C      -5.806479      7.208669      3.501507
  C      -4.870371      6.184850      3.302044
  C      -5.235597      4.798612      3.733298
  O      -6.297814      4.283227      3.407751
  N      -4.325720      4.112656      4.538276
  C      -3.150115      4.590869      4.988086
  C      -3.662604      6.461228      2.644068
  C     -10.290456     -2.604190      4.275542
  C      -8.818374     -2.482906      3.858129
  C      -8.467145     -1.089268      3.401845
  C      -8.630182     -0.699108      2.065932
  C      -8.365403      0.610488      1.662405
  C      -7.943317      1.565834      2.586971
  C      -7.748147      1.181597      3.916854
  C      -7.411582      2.174686      4.976931
  O      -8.248421      2.938422      5.435446
  N      -6.106814      2.124694      5.533891
  C      -5.935914      2.646954      6.755165
  C      -8.007261     -0.135641      4.317070
  H      -4.371894     -5.198422      8.766293
  H      -4.092008     -3.464133      9.037569
  H      -5.056883     -4.402208     10.204400
  H      -6.847233     -4.746590      8.493596
  H      -6.558905     -3.019921      8.741793
  H      -6.164147     -5.856653      6.395319
  H      -5.682402     -5.595191      3.974783
  H      -5.112855     -3.339559      3.051251
  H      -2.787130     -1.399037      5.984575
  H      -5.469700     -1.655213      6.997552
  H      -1.409556      8.213287     -0.653761
  H      -2.702810      7.007869     -0.434996
  H      -3.091883      8.740190     -0.408268
  H      -1.339070      7.287157      1.677344
  H      -1.712948      9.015634      1.690528
  H      -4.084614      9.784303      2.085079
  H      -6.225855      9.306802      3.245435
  H      -6.755232      6.982398      3.989799
  H      -2.851327      5.647723      4.962198
  H      -2.950122      5.654703      2.448943
  H     -10.957252     -2.348884      3.439272
  H     -10.518942     -1.918783      5.104877
  H     -10.524524     -3.628206      4.600919
  H      -8.607931     -3.195892      3.045515
  H      -8.170324     -2.764070      4.702674
  H      -8.970756     -1.434188      1.332467
  H      -8.498457      0.894046      0.616827
  H      -7.748137      2.595117      2.287425
  H      -6.774637      3.001782      7.369425
  H      -7.863559     -0.422663      5.362674
  N      -3.661845      1.842981      3.355958
  N      -3.632723      1.804489      2.155595
  H      -2.732511      2.096622      1.720548
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763823488670
  N      -2.456341      0.712495      6.008239
  Mo     -3.929271      2.054614      5.172353
  N      -4.662431      2.704690      7.089184
  C      -4.231171      3.388046      8.286542
  C      -3.072442      2.668873      8.984917
  N      -1.903066      2.523741      8.147139
  C      -1.213398      1.260705      8.073211
  C      -1.159549      0.683123      6.644154
  C      -1.232931      3.709795      7.678782
  C      -1.156721      3.852909      6.135201
  N      -2.416700      3.613456      5.469555
  H      -0.436278      1.233146      6.028286
  H      -0.806274     -0.361296      6.693640
  H      -0.175696      1.346789      8.451128
  H      -1.739246      0.544270      8.718624
  H      -0.823311      4.880364      5.910505
  H      -0.397872      3.173619      5.726194
  H      -1.759113      4.586360      8.080413
  H      -0.193008      3.750497      8.057067
  H      -5.073190      3.487040      8.992552
  H      -3.915974      4.412445      8.022243
  H      -3.402766      1.666523      9.288090
  H      -2.846484      3.235891      9.911088
  C      -4.842601     -4.269225      9.145545
  C      -6.116547     -3.939731      8.354101
  C      -5.845324     -3.776931      6.880416
  C      -5.900840     -4.875286      6.009455
  C      -5.630624     -4.732516      4.645437
  C      -5.303251     -3.484652      4.124099
  C      -5.228369     -2.376247      4.980961
  C      -4.940272     -1.043510      4.387821
  O      -5.169718     -0.750049      3.230474
  N      -4.350748     -0.089764      5.278143
  C      -3.156148     -0.381366      5.804812
  C      -5.495959     -2.530541      6.349572
  C      -2.349646      8.024823     -0.106915
  C      -2.113470      8.043181      1.409874
  C      -3.372628      7.758667      2.188564
  C      -4.309356      8.773171      2.435050
  C      -5.513196      8.499788      3.087368
  C      -5.806248      7.203809      3.507908
  C      -4.868097      6.183267      3.301108
  C      -5.229819      4.794103      3.725908
  O      -6.290174      4.277173      3.396663
  N      -4.319464      4.107404      4.529535
  C      -3.144058      4.585322      4.979879
  C      -3.662267      6.466071      2.642450
  C     -10.292215     -2.599098      4.280802
  C      -8.821011     -2.484964      3.858224
  C      -8.465327     -1.093550      3.398585
  C      -8.623297     -0.707039      2.061027
  C      -8.354453      0.600796      1.654451
  C      -7.933180      1.558040      2.577383
  C      -7.743117      1.177407      3.909023
  C      -7.407369      2.172461      4.967683
  O      -8.244558      2.937098      5.424064
  N      -6.103233      2.123298      5.525681
  C      -5.932987      2.646901      6.746513
  C      -8.006372     -0.138046      4.312421
  H      -4.383089     -5.197848      8.777423
  H      -4.099135     -3.463838      9.046127
  H      -5.067151     -4.397646     10.213785
  H      -6.857149     -4.740357      8.502304
  H      -6.564654     -3.013985      8.747800
  H      -6.173182     -5.856111      6.406848
  H      -5.689477     -5.599949      3.986154
  H      -5.115831     -3.346906      3.058765
  H      -2.788103     -1.402895      5.990177
  H      -5.473072     -1.654483      7.001492
  H      -1.420078      8.249336     -0.648919
  H      -2.712411      7.041401     -0.439444
  H      -3.101932      8.773270     -0.394318
  H      -1.343833      7.300319      1.672808
  H      -1.717926      9.028486      1.703264
  H      -4.093083      9.791156      2.102209
  H      -6.231100      9.302318      3.264031
  H      -6.753597      6.972737      3.996691
  H      -2.844639      5.641997      4.953327
  H      -2.948089      5.662415      2.441664
  H     -10.960613     -2.342167      3.446309
  H     -10.514810     -1.911272      5.109732
  H     -10.529728     -3.621513      4.608695
  H      -8.616426     -3.200023      3.045962
  H      -8.171370     -2.767666      4.701056
  H      -8.963218     -1.443580      1.328730
  H      -8.483666      0.881519      0.607621
  H      -7.734964      2.586013      2.275355
  H      -6.772001      3.003028      7.359622
  H      -7.866548     -0.422289      5.359312
  N      -3.654030      1.833595      3.351868
  N      -3.619806      1.791392      2.151674
  H      -2.720379      2.089504      1.719134
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763826994203
  N      -2.458642      0.718418      6.009895
  Mo     -3.934649      2.061388      5.179084
  N      -4.665449      2.706163      7.098411
  C      -4.233045      3.387465      8.296504
  C      -3.073098      2.667487      8.992099
  N      -1.904887      2.524623      8.152390
  C      -1.214430      1.262126      8.075151
  C      -1.161200      0.688218      6.644850
  C      -1.235838      3.712097      7.685976
  C      -1.162310      3.859360      6.142705
  N      -2.423140      3.620731      5.478346
  H      -0.438699      1.240110      6.029708
  H      -0.807306     -0.356139      6.691299
  H      -0.176590      1.347834      8.452866
  H      -1.739577      0.543890      8.719149
  H      -0.829977      4.887624      5.920095
  H      -0.403675      3.181649      5.730646
  H      -1.761520      4.587461      8.090884
  H      -0.195253      3.752112      8.062543
  H      -5.074316      3.484812      9.003618
  H      -3.918520      4.412432      8.033636
  H      -3.402581      1.664363      9.293637
  H      -2.846319      3.232784      9.919134
  C      -4.833707     -4.271380      9.133407
  C      -6.108753     -3.943631      8.343027
  C      -5.838493     -3.777117      6.869572
  C      -5.892207     -4.873657      5.996238
  C      -5.622789     -4.727353      4.632428
  C      -5.298140     -3.477697      4.113689
  C      -5.225078     -2.371025      4.972956
  C      -4.940269     -1.036213      4.382768
  O      -5.171823     -0.740363      3.226430
  N      -4.351030     -0.084100      5.274757
  C      -3.156291     -0.375680      5.801357
  C      -5.491814     -2.528872      6.341313
  C      -2.338378      7.983179     -0.112544
  C      -2.107126      8.024104      1.404579
  C      -3.368626      7.749356      2.182948
  C      -4.303081      8.768197      2.419850
  C      -5.509247      8.503033      3.071379
  C      -5.806959      7.211050      3.500681
  C      -4.871182      6.186401      3.303607
  C      -5.237566      4.801174      3.736978
  O      -6.300599      4.286481      3.412918
  N      -4.327477      4.114970      4.541491
  C      -3.151503      4.592842      4.990841
  C      -3.663002      6.460982      2.645735
  C     -10.289534     -2.605280      4.275829
  C      -8.817376     -2.483420      3.858865
  C      -8.466451     -1.089505      3.403168
  C      -8.629021     -0.698926      2.067319
  C      -8.364513      0.610912      1.664440
  C      -7.943191      1.566098      2.589531
  C      -7.748586      1.181486      3.919362
  C      -7.412819      2.174174      4.980161
  O      -8.250405      2.936458      5.439669
  N      -6.107750      2.125287      5.536304
  C      -5.936507      2.646903      6.757824
  C      -8.007390     -0.136009      4.318977
  H      -4.371803     -5.197984      8.763196
  H      -4.092432     -3.463774      9.035556
  H      -5.057627     -4.402700     10.201427
  H      -6.847205     -4.746497      8.489832
  H      -6.559193     -3.019881      8.738753
  H      -6.162462     -5.855886      6.391585
  H      -5.680129     -5.593465      3.971273
  H      -5.111359     -3.337315      3.048586
  H      -2.787204     -1.397543      5.982709
  H      -5.470339     -1.654269      6.995233
  H      -1.407170      8.199826     -0.654922
  H      -2.699917      6.994738     -0.431306
  H      -3.090040      8.726938     -0.413429
  H      -1.337610      7.285889      1.680729
  H      -1.713655      9.013933      1.685086
  H      -4.083215      9.783144      2.080139
  H      -6.225210      9.308918      3.240477
  H      -6.756037      6.986038      3.988915
  H      -2.852893      5.649770      4.965740
  H      -2.950828      5.653720      2.452509
  H     -10.956144     -2.349564      3.439530
  H     -10.518406     -1.920448      5.105539
  H     -10.523495     -3.629551      4.600482
  H      -8.606541     -3.196068      3.046056
  H      -8.169422     -2.764673      4.703467
  H      -8.968987     -1.433860      1.333429
  H      -8.497219      0.894875      0.618922
  H      -7.748313      2.595559      2.290373
  H      -6.775105      3.000735      7.372826
  H      -7.864186     -0.423460      5.364530
  N      -3.664839      1.846584      3.356546
  N      -3.637999      1.810246      2.156054
  H      -2.737579      2.100475      1.720129
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763829560585
  N      -2.460572      0.721702      6.011597
  Mo     -3.938460      2.065368      5.183685
  N      -4.666845      2.707471      7.104660
  C      -4.233112      3.388003      8.302711
  C      -3.072390      2.667640      8.996658
  N      -1.905514      2.525006      8.155154
  C      -1.215059      1.262464      8.076626
  C      -1.162587      0.690440      6.645841
  C      -1.236473      3.712769      7.689298
  C      -1.164948      3.862002      6.146155
  N      -2.426673      3.624315      5.483047
  H      -0.440385      1.242975      6.030877
  H      -0.808890     -0.354068      6.690426
  H      -0.177151      1.347620      8.454367
  H      -1.740230      0.543670      8.720000
  H      -0.832908      4.890544      5.924380
  H      -0.406902      3.184811      5.732147
  H      -1.761231      4.587869      8.095996
  H      -0.195367      3.751839      8.064566
  H      -5.073689      3.484960      9.010697
  H      -3.918805      4.413075      8.040003
  H      -3.401661      1.664435      9.298177
  H      -2.844458      3.232543      9.923668
  C      -4.828979     -4.271221      9.127567
  C      -6.104358     -3.943970      8.337511
  C      -5.834380     -3.776209      6.864144
  C      -5.886740     -4.872294      5.990149
  C      -5.617615     -4.724810      4.626411
  C      -5.294636     -3.474410      4.108399
  C      -5.222914     -2.368176      4.968317
  C      -4.940005     -1.032544      4.378924
  O      -5.172779     -0.736064      3.223005
  N      -4.351353     -0.080670      5.271541
  C      -3.156787     -0.372338      5.799082
  C      -5.489343     -2.527214      6.336604
  C      -2.334821      7.958787     -0.116986
  C      -2.104540      8.010946      1.399943
  C      -3.366843      7.742989      2.179358
  C      -4.299117      8.765026      2.411009
  C      -5.506187      8.505742      3.063300
  C      -5.807014      7.216513      3.498587
  C      -4.873414      6.188833      3.306881
  C      -5.243130      4.806420      3.746198
  O      -6.308922      4.294163      3.427318
  N      -4.332420      4.119694      4.549638
  C      -3.155656      4.596955      4.997590
  C      -3.664329      6.457551      2.648239
  C     -10.288026     -2.609025      4.268009
  C      -8.814900     -2.482746      3.855870
  C      -8.465897     -1.087107      3.404030
  C      -8.629071     -0.693069      2.069268
  C      -8.366237      0.618188      1.670002
  C      -7.946004      1.571367      2.597697
  C      -7.750941      1.183382      3.926456
  C      -7.416464      2.173598      4.990012
  O      -8.255426      2.932302      5.452856
  N      -6.110587      2.126246      5.544331
  C      -5.938396      2.646862      6.766165
  C      -8.008043     -0.135556      4.322459
  H      -4.366220     -5.197056      8.756491
  H      -4.088467     -3.462818      9.030473
  H      -5.052781     -4.403738     10.195467
  H      -6.842136     -4.747550      8.483819
  H      -6.555540     -3.020875      8.733919
  H      -6.155680     -5.855116      6.384924
  H      -5.673873     -5.590597      3.964736
  H      -5.108123     -3.333207      3.043354
  H      -2.787284     -1.394432      5.978204
  H      -5.469006     -1.652968      6.991048
  H      -1.402937      8.169876     -0.660387
  H      -2.697687      6.968472     -0.428360
  H      -3.085206      8.701323     -0.424018
  H      -1.335828      7.274163      1.682136
  H      -1.710475      9.002503      1.673371
  H      -4.076836      9.777859      2.066577
  H      -6.220328      9.314094      3.228264
  H      -6.756769      6.995838      3.987467
  H      -2.857265      5.653965      4.973531
  H      -2.953998      5.647677      2.459241
  H     -10.952679     -2.352895      3.430281
  H     -10.521118     -1.926740      5.098645
  H     -10.520572     -3.634618      4.589485
  H      -8.599855     -3.193361      3.042372
  H      -8.168824     -2.764031      4.701886
  H      -8.968119     -1.426404      1.333354
  H      -8.499430      0.904923      0.625298
  H      -7.752508      2.601915      2.301347
  H      -6.776538      2.999136      7.382670
  H      -7.864611     -0.425672      5.367238
  N      -3.674325      1.854404      3.359443
  N      -3.655203      1.822310      2.158758
  H      -2.753469      2.102348      1.718794
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763831625784
  N      -2.462581      0.723563      6.013269
  Mo     -3.941682      2.067935      5.186756
  N      -4.667535      2.709027      7.108821
  C      -4.232368      3.389548      8.306380
  C      -3.071210      2.668993      8.999408
  N      -1.905780      2.525252      8.156213
  C      -1.215805      1.262280      8.077795
  C      -1.164141      0.690972      6.647056
  C      -1.235937      3.712536      7.690113
  C      -1.165830      3.862348      6.146993
  N      -2.428423      3.625783      5.484981
  H      -0.441886      1.243297      6.031918
  H      -0.811256     -0.353859      6.690511
  H      -0.177896      1.346817      8.455754
  H      -1.741472      0.543755      8.721084
  H      -0.833482      4.890806      5.925284
  H      -0.408634      3.184932      5.731802
  H      -1.759469      4.588015      8.097610
  H      -0.194435      3.750424      8.064459
  H      -5.072305      3.486928      9.015065
  H      -3.917957      4.414436      8.043068
  H      -3.400725      1.666147      9.301873
  H      -2.841942      3.234299      9.925868
  C      -4.827805     -4.269792      9.124562
  C      -6.102799     -3.942545      8.333870
  C      -5.832102     -3.774733      6.860641
  C      -5.882538     -4.871108      5.986872
  C      -5.612870     -4.723600      4.623265
  C      -5.291163     -3.472903      4.105132
  C      -5.221289     -2.366390      4.964797
  C      -4.939605     -1.030535      4.375148
  O      -5.172829     -0.734423      3.219248
  N      -4.351827     -0.078159      5.267890
  C      -3.157821     -0.370120      5.797341
  C      -5.488357     -2.525447      6.332984
  C      -2.334143      7.942663     -0.119857
  C      -2.103579      8.001981      1.396771
  C      -3.366049      7.738937      2.177562
  C      -4.296423      8.763358      2.406249
  C      -5.503796      8.508340      3.059734
  C      -5.806818      7.221042      3.499123
  C      -4.875062      6.191071      3.310407
  C      -5.247294      4.810756      3.753996
  O      -6.315563      4.300762      3.439705
  N      -4.335558      4.123035      4.555443
  C      -3.157684      4.599200      5.001594
  C      -3.665700      6.455549      2.650617
  C     -10.285826     -2.612017      4.261644
  C      -8.812152     -2.482914      3.852387
  C      -8.464253     -1.085973      3.403773
  C      -8.626608     -0.689252      2.069716
  C      -8.364573      0.623057      1.673488
  C      -7.945876      1.574650      2.603530
  C      -7.751884      1.184099      3.931656
  C      -7.419202      2.172221      4.997827
  O      -8.259830      2.927248      5.463616
  N      -6.112666      2.126944      5.550493
  C      -5.939560      2.647312      6.772344
  C      -8.008220     -0.135901      4.324680
  H      -4.364663     -5.195415      8.753434
  H      -4.087401     -3.461210      9.028177
  H      -5.052226     -4.402702     10.192282
  H      -6.840626     -4.746156      8.479805
  H      -6.554200     -3.019474      8.730082
  H      -6.150418     -5.854187      6.381736
  H      -5.667676     -5.589612      3.961762
  H      -5.104208     -3.331792      3.040151
  H      -2.788491     -1.392414      5.975589
  H      -5.469707     -1.650961      6.987166
  H      -1.401919      8.149289     -0.664394
  H      -2.698948      6.951522     -0.426300
  H      -3.083171      8.685092     -0.430449
  H      -1.335474      7.265902      1.682452
  H      -1.708585      8.994503      1.665283
  H      -4.072405      9.774696      2.058559
  H      -6.216350      9.318551      3.222415
  H      -6.756763      7.003497      3.989013
  H      -2.859047      5.656163      4.978354
  H      -2.956879      5.643767      2.464163
  H     -10.949325     -2.354760      3.423345
  H     -10.521286     -1.931996      5.093473
  H     -10.517631     -3.638656      4.580296
  H      -8.594680     -3.191800      3.038020
  H      -8.167154     -2.764767      4.699029
  H      -8.964323     -1.421320      1.331930
  H      -8.497141      0.911954      0.629295
  H      -7.753099      2.606010      2.309523
  H      -6.777204      2.998584      7.390074
  H      -7.865678     -0.428054      5.369003
  N      -3.683523      1.859483      3.360979
  N      -3.672704      1.831274      2.160164
  H      -2.769290      2.098667      1.715708
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763832641697
  N      -2.460707      0.718895      6.011307
  Mo     -3.937577      2.062549      5.180520
  N      -4.665264      2.707927      7.100596
  C      -4.231066      3.389970      8.297664
  C      -3.070887      2.670008      8.992891
  N      -1.904423      2.524584      8.151354
  C      -1.214927      1.261257      8.075606
  C      -1.162789      0.686938      6.645879
  C      -1.233752      3.710745      7.683785
  C      -1.161227      3.857113      6.140428
  N      -2.423009      3.619860      5.477152
  H      -0.439929      1.237703      6.030094
  H      -0.810451     -0.357966      6.691796
  H      -0.177124      1.346277      8.453663
  H      -1.741001      0.544147      8.720128
  H      -0.827991      4.884925      5.917076
  H      -0.403776      3.178420      5.727846
  H      -1.757847      4.587178      8.088488
  H      -0.192856      3.749325      8.059721
  H      -5.071611      3.488563      9.005473
  H      -3.916170      4.414455      8.033342
  H      -3.401061      1.667722      9.296480
  H      -2.842421      3.236568      9.918775
  C      -4.835861     -4.268066      9.134196
  C      -6.109776     -3.939400      8.342348
  C      -5.837927     -3.774512      6.869006
  C      -5.889279     -4.872379      5.997143
  C      -5.618600     -4.727662      4.633454
  C      -5.294802     -3.478331      4.113316
  C      -5.223969     -2.370392      4.971059
  C      -4.939497     -1.036204      4.379109
  O      -5.170844     -0.741969      3.222357
  N      -4.351537     -0.082509      5.270530
  C      -3.157835     -0.374538      5.799932
  C      -5.492169     -2.526635      6.339365
  C      -2.341801      7.974033     -0.114253
  C      -2.108471      8.018952      1.402445
  C      -3.369248      7.747707      2.183177
  C      -4.301713      8.768430      2.419721
  C      -5.507405      8.506292      3.073447
  C      -5.806573      7.215486      3.505193
  C      -4.872626      6.188979      3.308452
  C      -5.240997      4.805232      3.744633
  O      -6.306781      4.293108      3.425398
  N      -4.329127      4.117150      4.545470
  C      -3.151443      4.593189      4.992521
  C      -3.664997      6.460577      2.648479
  C     -10.287700     -2.606695      4.268691
  C      -8.815295     -2.484691      3.852646
  C      -8.463418     -1.089941      3.400318
  C      -8.621835     -0.696979      2.064698
  C      -8.356162      0.613579      1.665034
  C      -7.937535      1.567146      2.593038
  C      -7.747494      1.180292      3.922824
  C      -7.414918      2.170650      4.987018
  O      -8.255280      2.927613      5.450206
  N      -6.109141      2.125372      5.541153
  C      -5.936882      2.647352      6.762444
  C      -8.007600     -0.137902      4.319363
  H      -4.374503     -5.195281      8.764820
  H      -4.093702     -3.461232      9.036763
  H      -5.061052     -4.398706     10.202034
  H      -6.849386     -4.741202      8.489202
  H      -6.559382     -3.014719      8.736840
  H      -6.158718     -5.854394      6.393585
  H      -5.674236     -5.594759      3.973446
  H      -5.106925     -3.339323      3.048228
  H      -2.789604     -1.396564      5.981995
  H      -5.472857     -1.650953      6.991922
  H      -1.410727      8.186813     -0.658402
  H      -2.706196      6.985626     -0.429828
  H      -3.091982      8.718827     -0.416285
  H      -1.339268      7.280828      1.679708
  H      -1.713620      9.009216      1.679457
  H      -4.080649      9.782437      2.077986
  H      -6.221722      9.313672      3.242365
  H      -6.755223      6.992665      3.995235
  H      -2.852101      5.649950      4.968393
  H      -2.954283      5.651876      2.455863
  H     -10.953738     -2.348032      3.432846
  H     -10.516432     -1.924118      5.100292
  H     -10.522537     -3.631724      4.590272
  H      -8.604498     -3.195650      3.038361
  H      -8.167831     -2.768085      4.696907
  H      -8.959472     -1.430606      1.328428
  H      -8.485718      0.899510      0.619649
  H      -7.741978      2.597189      2.296316
  H      -6.774895      3.000348      7.378691
  H      -7.867993     -0.427141      5.364897
  N      -3.674962      1.849224      3.356394
  N      -3.658174      1.817098      2.155657
  H      -2.755492      2.092031      1.714420
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763834188228
  N      -2.460521      0.717192      6.011587
  Mo     -3.936911      2.060776      5.179207
  N      -4.664077      2.708078      7.098827
  C      -4.229645      3.391254      8.295194
  C      -3.069762      2.671619      8.991259
  N      -1.903677      2.524324      8.149570
  C      -1.214837      1.260479      8.075587
  C      -1.162694      0.684801      6.646517
  C      -1.231985      3.709495      7.680892
  C      -1.159044      3.854130      6.137396
  N      -2.420955      3.617194      5.474159
  H      -0.439302      1.234457      6.030364
  H      -0.811233     -0.360357      6.693307
  H      -0.177137      1.345279      8.454000
  H      -1.741636      0.544419      8.720685
  H      -0.825010      4.881451      5.912984
  H      -0.402106      3.174412      5.725590
  H      -1.755571      4.586768      8.084457
  H      -0.191156      3.747739      8.057068
  H      -5.070210      3.490913      9.002831
  H      -3.914398      4.415352      8.029761
  H      -3.400481      1.669965      9.296335
  H      -2.840804      3.239345      9.916311
  C      -4.839182     -4.265877      9.138805
  C      -6.112315     -3.936200      8.346104
  C      -5.839613     -3.773299      6.872702
  C      -5.890730     -4.872346      6.002280
  C      -5.619334     -4.729523      4.638547
  C      -5.294970     -3.480953      4.116904
  C      -5.224343     -2.371878      4.973193
  C      -4.939250     -1.038601      4.379493
  O      -5.170145     -0.745906      3.222269
  N      -4.351298     -0.083880      5.269880
  C      -3.158004     -0.376017      5.800471
  C      -5.493308     -2.526230      6.341568
  C      -2.348191      7.983834     -0.114238
  C      -2.111368      8.021803      1.402107
  C      -3.370800      7.749318      2.184601
  C      -4.302564      8.769847      2.424779
  C      -5.507033      8.506789      3.080349
  C      -5.805671      7.215275      3.510368
  C      -4.872360      6.188907      3.309990
  C      -5.240119      4.804489      3.744619
  O      -6.306471      4.292950      3.426331
  N      -4.327272      4.115421      4.543399
  C      -3.149199      4.590890      4.989943
  C      -3.665942      6.461411      2.648150
  C     -10.288033     -2.605284      4.265737
  C      -8.815789     -2.485577      3.848398
  C      -8.461863     -1.091115      3.396788
  C      -8.616907     -0.698006      2.060843
  C      -8.349261      0.612337      1.661789
  C      -7.931895      1.565555      2.590719
  C      -7.745333      1.178557      3.920954
  C      -7.414084      2.168389      4.986136
  O      -8.255498      2.923724      5.450077
  N      -6.108214      2.124505      5.540044
  C      -5.935784      2.647375      6.760975
  C      -8.007469     -0.139407      4.316920
  H      -4.379000     -5.194136      8.770591
  H      -4.095840     -3.460204      9.040770
  H      -5.064971     -4.395056     10.206693
  H      -6.853169     -4.736746      8.493545
  H      -6.560697     -3.010422      8.739410
  H      -6.160594     -5.853768      6.399901
  H      -5.674876     -5.597482      3.979661
  H      -5.106527     -3.343394      3.051725
  H      -2.790402     -1.398003      5.984065
  H      -5.474230     -1.649641      6.992926
  H      -1.418000      8.197510     -0.659551
  H      -2.714832      6.997386     -0.433294
  H      -3.097837      8.731128     -0.411384
  H      -1.342803      7.281204      1.674467
  H      -1.714181      9.010210      1.682432
  H      -4.081919      9.784405      2.084413
  H      -6.220855      9.314014      3.252099
  H      -6.753444      6.991851      4.001831
  H      -2.849438      5.647534      4.965786
  H      -2.955742      5.652944      2.452660
  H     -10.954381     -2.344934      3.430658
  H     -10.514777     -1.922812      5.097969
  H     -10.524344     -3.630103      4.586923
  H      -8.606980     -3.196272      3.033377
  H      -8.168073     -2.770732      4.691891
  H      -8.953484     -1.431348      1.323802
  H      -8.476242      0.898370      0.616115
  H      -7.734800      2.595441      2.294487
  H      -6.773659      3.000881      7.377101
  H      -7.870502     -0.428668      5.362804
  N      -3.675830      1.846216      3.354942
  N      -3.661178      1.813951      2.154209
  H      -2.757900      2.084634      1.711545
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763835625969
  N      -2.460532      0.716082      6.012094
  Mo     -3.936981      2.059631      5.178420
  N      -4.662997      2.708549      7.097883
  C      -4.228209      3.392940      8.293455
  C      -3.068501      2.673680      8.990218
  N      -1.903102      2.524324      8.148019
  C      -1.214952      1.259907      8.075860
  C      -1.162781      0.683009      6.647481
  C      -1.230309      3.708457      7.678176
  C      -1.157296      3.851502      6.134555
  N      -2.419501      3.615093      5.471570
  H      -0.438738      1.231460      6.031012
  H      -0.812394     -0.362478      6.695006
  H      -0.177386      1.344374      8.454773
  H      -1.742614      0.544928      8.721460
  H      -0.822395      4.878304      5.909061
  H      -0.401081      3.170689      5.723264
  H      -1.753159      4.586613      8.080805
  H      -0.189441      3.746214      8.054339
  H      -5.068738      3.493657      9.000981
  H      -3.912681      4.416640      8.026813
  H      -3.399766      1.672718      9.296983
  H      -2.838781      3.242676      9.914311
  C      -4.843070     -4.263072      9.142492
  C      -6.115072     -3.932476      8.348346
  C      -5.840868     -3.771607      6.874997
  C      -5.890871     -4.871949      6.006116
  C      -5.618121     -4.731062      4.642460
  C      -5.293458     -3.483181      4.119330
  C      -5.223888     -2.372848      4.974083
  C      -4.938593     -1.040345      4.378688
  O      -5.169006     -0.749303      3.220958
  N      -4.350727     -0.084679      5.268061
  C      -3.158074     -0.376887      5.800531
  C      -5.494244     -2.525268      6.342400
  C      -2.353647      7.988832     -0.114473
  C      -2.113672      8.022305      1.401485
  C      -3.371944      7.749803      2.185860
  C      -4.302440      8.770801      2.429017
  C      -5.505868      8.507898      3.086511
  C      -5.804735      7.216126      3.515595
  C      -4.872667      6.189249      3.312241
  C      -5.240416      4.804594      3.746183
  O      -6.307828      4.294094      3.429778
  N      -4.326344      4.114370      4.542455
  C      -3.147750      4.589236      4.988224
  C      -3.667258      6.461561      2.648431
  C     -10.286998     -2.604964      4.262985
  C      -8.815316     -2.486705      3.843216
  C      -8.460170     -1.092043      3.393188
  C      -8.612486     -0.697937      2.057260
  C      -8.343483      0.612559      1.659616
  C      -7.927350      1.564922      2.589977
  C      -7.743707      1.176950      3.920337
  C      -7.413816      2.165715      4.987017
  O      -8.256470      2.918695      5.452510
  N      -6.107610      2.123511      5.540234
  C      -5.934875      2.647248      6.760778
  C      -8.007302     -0.141128      4.314920
  H      -4.383861     -5.192385      8.775732
  H      -4.098535     -3.458542      9.044117
  H      -5.069919     -4.390714     10.210337
  H      -6.857204     -4.731789      8.496075
  H      -6.562450     -3.005613      8.740224
  H      -6.160965     -5.852844      6.404886
  H      -5.672851     -5.599981      3.984774
  H      -5.103982     -3.347099      3.054143
  H      -2.791192     -1.398849      5.985644
  H      -5.475990     -1.647728      6.992515
  H      -1.424245      8.202528     -0.661130
  H      -2.722448      7.003789     -0.435371
  H      -3.102735      8.738064     -0.408125
  H      -1.345863      7.279619      1.670266
  H      -1.714192      9.009254      1.683693
  H      -4.081616      9.785597      2.089468
  H      -6.218742      9.315473      3.260556
  H      -6.751782      6.992943      4.008568
  H      -2.847722      5.645810      4.964329
  H      -2.958026      5.652810      2.450596
  H     -10.954450     -2.342615      3.429414
  H     -10.511321     -1.923261      5.096503
  H     -10.524118     -3.629880      4.583272
  H      -8.608941     -3.196371      3.026687
  H      -8.166553     -2.774101      4.685160
  H      -8.947958     -1.430628      1.319068
  H      -8.468379      0.899356      0.613901
  H      -7.729117      2.594906      2.294867
  H      -6.772542      3.001009      7.377037
  H      -7.872489     -0.431052      5.360906
  N      -3.678923      1.844626      3.353566
  N      -3.668474      1.813420      2.152821
  H      -2.764205      2.076585      1.707608
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763837207208
  N      -2.460895      0.715970      6.013093
  Mo     -3.937834      2.059685      5.178953
  N      -4.662568      2.709187      7.098665
  C      -4.227388      3.394473      8.293608
  C      -3.067696      2.675504      8.990728
  N      -1.903105      2.524475      8.147778
  C      -1.215547      1.259578      8.076921
  C      -1.163237      0.682088      6.649017
  C      -1.229373      3.707829      7.677178
  C      -1.156649      3.850078      6.133505
  N      -2.419240      3.614369      5.470904
  H      -0.438559      1.229646      6.032479
  H      -0.813812     -0.363711      6.696867
  H      -0.178142      1.343579      8.456456
  H      -1.744078      0.545363      8.722665
  H      -0.821030      4.876501      5.907355
  H      -0.401171      3.168448      5.722231
  H      -1.751434      4.586627      8.079450
  H      -0.188379      3.744988      8.053102
  H      -5.067843      3.495989      9.001101
  H      -3.911651      4.417863      8.026009
  H      -3.399370      1.675109      9.298905
  H      -2.837146      3.245501      9.914010
  C      -4.844828     -4.260688      9.143558
  C      -6.116062     -3.929717      8.348331
  C      -5.840735     -3.770088      6.875057
  C      -5.889508     -4.871278      6.007172
  C      -5.615721     -4.731541      4.643606
  C      -5.291253     -3.483988      4.119556
  C      -5.222853     -2.372825      4.973328
  C      -4.937879     -1.040644      4.376975
  O      -5.168476     -0.750534      3.219042
  N      -4.350045     -0.084505      5.265697
  C      -3.158104     -0.376788      5.800198
  C      -5.494234     -2.524105      6.341564
  C      -2.357487      7.986615     -0.116222
  C      -2.114881      8.019133      1.399335
  C      -3.372271      7.748418      2.185750
  C      -4.300982      8.770724      2.430300
  C      -5.503688      8.509556      3.089776
  C      -5.803623      7.218257      3.519566
  C      -4.873314      6.190100      3.314861
  C      -5.241905      4.805905      3.749606
  O      -6.310765      4.296801      3.435849
  N      -4.326718      4.114605      4.543636
  C      -3.147616      4.588939      4.988632
  C      -3.668602      6.460652      2.649010
  C     -10.285616     -2.605367      4.259958
  C      -8.814427     -2.487498      3.838355
  C      -8.458747     -1.092271      3.390493
  C      -8.609220     -0.696502      2.054873
  C      -8.339594      0.614480      1.659222
  C      -7.924617      1.565644      2.591336
  C      -7.743027      1.176034      3.921507
  C      -7.414465      2.163430      4.989905
  O      -8.258321      2.913880      5.457251
  N      -6.107810      2.122831      5.542221
  C      -5.934676      2.647051      6.762519
  C      -8.007237     -0.142503      4.314090
  H      -4.386040     -5.190602      8.777789
  H      -4.099651     -3.456760      9.045060
  H      -5.072467     -4.387385     10.211352
  H      -6.858905     -4.728360      8.496134
  H      -6.563010     -3.002239      8.739245
  H      -6.159479     -5.851925      6.406635
  H      -5.669502     -5.601103      3.986689
  H      -5.101037     -3.348795      3.054382
  H      -2.791800     -1.398809      5.986094
  H      -5.476884     -1.645971      6.990910
  H      -1.428740      8.199168     -0.664421
  H      -2.728245      7.002190     -0.436737
  H      -3.106025      8.736987     -0.408359
  H      -1.347932      7.274983      1.666515
  H      -1.713245      9.005262      1.681328
  H      -4.079338      9.785185      2.090285
  H      -6.215191      9.318119      3.264854
  H      -6.750194      6.996481      4.014095
  H      -2.847488      5.645493      4.965226
  H      -2.960789      5.650920      2.450118
  H     -10.954023     -2.341273      3.427711
  H     -10.508310     -1.924792      5.094829
  H     -10.523002     -3.630605      4.579003
  H      -8.609769     -3.195736      3.020163
  H      -8.164743     -2.777016      4.678861
  H      -8.943708     -1.428266      1.315319
  H      -8.463118      0.902587      0.613700
  H      -7.725878      2.595987      2.297803
  H      -6.772113      3.000653      7.379158
  H      -7.873918     -0.433633      5.359932
  N      -3.683412      1.845365      3.353193
  N      -3.678053      1.816084      2.152442
  H      -2.772803      2.070777      1.704251
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763838492705
  N      -2.461842      0.716736      6.014740
  Mo     -3.939825      2.060882      5.180732
  N      -4.662593      2.710306      7.101133
  C      -4.226721      3.396490      8.295341
  C      -3.066905      2.677822      8.992588
  N      -1.903548      2.524854      8.148382
  C      -1.216716      1.259373      8.078802
  C      -1.164266      0.681664      6.651342
  C      -1.228667      3.707333      7.677044
  C      -1.156760      3.849198      6.133350
  N      -2.420013      3.614615      5.471485
  H      -0.438845      1.228347      6.034857
  H      -0.815992     -0.364524      6.699171
  H      -0.179526      1.342645      8.459199
  H      -1.746368      0.545914      8.724480
  H      -0.820330      4.875246      5.906692
  H      -0.402297      3.166737      5.721595
  H      -1.749529      4.586831      8.079384
  H      -0.187397      3.743499      8.052375
  H      -5.066976      3.498901      9.002932
  H      -3.910754      4.419522      8.026623
  H      -3.399015      1.678083      9.302437
  H      -2.835158      3.248938      9.914894
  C      -4.845909     -4.257983      9.142509
  C      -6.116284     -3.926984      8.345917
  C      -5.839506     -3.768271      6.872820
  C      -5.886245     -4.870216      6.005777
  C      -5.611103     -4.731307      4.642397
  C      -5.287303     -3.483854      4.117677
  C      -5.220858     -2.371952      4.970620
  C      -4.936762     -1.039815      4.373603
  O      -5.167802     -0.750462      3.215564
  N      -4.349179     -0.083288      5.261849
  C      -3.158285     -0.375719      5.799279
  C      -5.493592     -2.522400      6.338681
  C      -2.360125      7.977320     -0.119180
  C      -2.115206      8.012184      1.395952
  C      -3.371941      7.745216      2.184696
  C      -4.298200      8.769794      2.429115
  C      -5.500456      8.512119      3.090780
  C      -5.802400      7.222088      3.522983
  C      -4.874515      6.191737      3.318462
  C      -5.245011      4.808853      3.755730
  O      -6.316143      4.301940      3.446182
  N      -4.328491      4.116187      4.547053
  C      -3.148624      4.589773      4.990863
  C      -3.670230      6.458787      2.650384
  C     -10.283234     -2.606723      4.256684
  C      -8.812711     -2.488348      3.832910
  C      -8.457165     -1.092074      3.388203
  C      -8.606108     -0.693685      2.053224
  C      -8.336396      0.618183      1.660565
  C      -7.922816      1.567586      2.595112
  C      -7.743026      1.175392      3.924769
  C      -7.416118      2.160758      4.995605
  O      -8.261555      2.907601      5.465786
  N      -6.108786      2.122260      5.546450
  C      -5.935044      2.646839      6.766531
  C      -8.007320     -0.143987      4.314363
  H      -4.387083     -5.188231      8.777643
  H      -4.100379     -3.454342      9.044293
  H      -5.074591     -4.384066     10.210152
  H      -6.859573     -4.725266      8.493469
  H      -6.563265     -2.999132      8.735896
  H      -6.155702     -5.850808      6.405724
  H      -5.663284     -5.601457      3.986129
  H      -5.096130     -3.349352      3.052583
  H      -2.792695     -1.397907      5.985572
  H      -5.477804     -1.643745      6.987375
  H      -1.431868      8.187299     -0.669188
  H      -2.733042      6.992911     -0.437228
  H      -3.107878      8.728370     -0.411587
  H      -1.349276      7.267064      1.663358
  H      -1.711363      8.998061      1.675643
  H      -4.074993      9.783309      2.087297
  H      -6.210022      9.322413      3.265708
  H      -6.748687      7.003005      4.019252
  H      -2.848436      5.646324      4.968270
  H      -2.964393      5.647274      2.451738
  H     -10.952929     -2.340545      3.426136
  H     -10.504358     -1.927976      5.093461
  H     -10.520396     -3.632611      4.573808
  H      -8.609772     -3.194441      3.012441
  H      -8.161716     -2.780372      4.671537
  H      -8.939401     -1.424087      1.311792
  H      -8.458786      0.908389      0.615487
  H      -7.724035      2.598588      2.303907
  H      -6.772172      2.999808      7.383938
  H      -7.875319     -0.437111      5.359815
  N      -3.690797      1.848414      3.353516
  N      -3.693051      1.822542      2.152786
  H      -2.786576      2.065042      1.700238
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763839784988
  N      -2.462420      0.717228      6.015917
  Mo     -3.941203      2.061769      5.182123
  N      -4.662619      2.710992      7.103091
  C      -4.226280      3.397898      8.296737
  C      -3.066362      2.679520      8.994114
  N      -1.903907      2.525094      8.148989
  C      -1.217677      1.259166      8.080339
  C      -1.164999      0.681317      6.653186
  C      -1.228158      3.706905      7.677097
  C      -1.156947      3.848559      6.133391
  N      -2.420725      3.614864      5.472143
  H      -0.438984      1.227386      6.036824
  H      -0.817534     -0.365141      6.701056
  H      -0.180667      1.341813      8.461446
  H      -1.748240      0.546252      8.725883
  H      -0.819898      4.874333      5.906398
  H      -0.403272      3.165491      5.721204
  H      -1.748064      4.586925      8.079569
  H      -0.186660      3.742276      8.051924
  H      -5.066398      3.500999      9.004382
  H      -3.910151      4.420656      8.027146
  H      -3.398761      1.680275      9.305254
  H      -2.833725      3.251513      9.915661
  C      -4.846520     -4.255883      9.141488
  C      -6.116401     -3.925154      8.343993
  C      -5.838691     -3.766998      6.871019
  C      -5.884100     -4.869394      6.004482
  C      -5.608060     -4.730967      4.641233
  C      -5.284676     -3.483562      4.116129
  C      -5.219508     -2.371223      4.968580
  C      -4.935984     -1.039066      4.371240
  O      -5.167473     -0.750077      3.213189
  N      -4.348386     -0.082396      5.259134
  C      -3.158352     -0.374993      5.798667
  C      -5.493146     -2.521179      6.336514
  C      -2.362224      7.970242     -0.121553
  C      -2.115600      8.006865      1.393257
  C      -3.371842      7.742689      2.183731
  C      -4.296338      8.768942      2.427875
  C      -5.498258      8.513913      3.091174
  C      -5.801641      7.224869      3.525332
  C      -4.875502      6.192910      3.321119
  C      -5.247445      4.811054      3.760374
  O      -6.320288      4.305801      3.454045
  N      -4.329932      4.117347      4.549674
  C      -3.149472      4.590415      4.992674
  C      -3.671532      6.457316      2.651390
  C     -10.281318     -2.607258      4.254973
  C      -8.811531     -2.488950      3.828633
  C      -8.455900     -1.091927      3.386315
  C      -8.603477     -0.691550      2.051802
  C      -8.333569      0.620976      1.661450
  C      -7.921125      1.569020      2.597887
  C      -7.742902      1.174858      3.927177
  C      -7.417312      2.158667      4.999899
  O      -8.263966      2.902743      5.472217
  N      -6.109487      2.121747      5.549629
  C      -5.935293      2.646540      6.769589
  C      -8.007376     -0.145134      4.314470
  H      -4.387478     -5.186253      8.777210
  H      -4.100928     -3.452273      9.043467
  H      -5.075865     -4.381610     10.209030
  H      -6.859799     -4.723368      8.491370
  H      -6.563623     -2.997159      8.733348
  H      -6.153231     -5.849967      6.404695
  H      -5.659195     -5.601473      3.985354
  H      -5.092871     -3.349489      3.051092
  H      -2.793455     -1.397377      5.985180
  H      -5.478409     -1.642211      6.984817
  H      -1.434368      8.178519     -0.672880
  H      -2.736550      6.985798     -0.437835
  H      -3.109538      8.721666     -0.414125
  H      -1.350390      7.261078      1.660869
  H      -1.710165      8.992581      1.671204
  H      -4.072016      9.781711      2.084571
  H      -6.206416      9.325487      3.265866
  H      -6.747712      7.007809      4.022896
  H      -2.849226      5.646959      4.970645
  H      -2.967146      5.644465      2.453082
  H     -10.952406     -2.339273      3.426130
  H     -10.500521     -1.929836      5.093329
  H     -10.518452     -3.633561      4.570774
  H      -8.610684     -3.193334      3.006188
  H      -8.159105     -2.783246      4.665362
  H      -8.935821     -1.420903      1.308919
  H      -8.454930      0.912784      0.616697
  H      -7.722240      2.600505      2.308447
  H      -6.772224      2.998975      7.387558
  H      -7.876529     -0.439816      5.359629
  N      -3.695764      1.850736      3.353893
  N      -3.703044      1.827268      2.153207
  H      -2.795887      2.061839      1.697786
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763841533063
  N      -2.464290      0.719556      6.019000
  Mo     -3.945198      2.065182      5.186736
  N      -4.663567      2.712797      7.109285
  C      -4.225943      3.400810      8.301868
  C      -3.065591      2.682895      8.998979
  N      -1.905261      2.525843      8.151561
  C      -1.220126      1.259061      8.084229
  C      -1.167056      0.681763      6.657429
  C      -1.227802      3.706519      7.678973
  C      -1.158550      3.848683      6.135295
  N      -2.423608      3.617014      5.475621
  H      -0.440056      1.227116      6.041509
  H      -0.821031     -0.365209      6.704597
  H      -0.183483      1.340342      8.466824
  H      -1.752482      0.546906      8.729169
  H      -0.820511      4.874099      5.908141
  H      -0.406497      3.164780      5.721535
  H      -1.745542      4.587409      8.082412
  H      -0.185719      3.739910      8.052458
  H      -5.065577      3.505097      9.009897
  H      -3.909595      4.423086      8.030665
  H      -3.398417      1.684546      9.312558
  H      -2.830963      3.256433      9.919084
  C      -4.844946     -4.252656      9.135759
  C      -6.114303     -3.922881      8.337024
  C      -5.835227     -3.764703      6.864316
  C      -5.877811     -4.867420      5.998038
  C      -5.600452     -4.728901      4.635069
  C      -5.278504     -3.481101      4.109970
  C      -5.216076     -2.368462      4.962169
  C      -4.934307     -1.035824      4.364864
  O      -5.166938     -0.747012      3.206984
  N      -4.347130     -0.079031      5.252622
  C      -3.158676     -0.372148      5.796572
  C      -5.491094     -2.518482      6.329830
  C      -2.363268      7.947006     -0.127268
  C      -2.114780      7.992130      1.387008
  C      -3.370760      7.735630      2.180409
  C      -4.291710      8.765925      2.420978
  C      -5.493662      8.517871      3.086921
  C      -5.800646      7.231803      3.527306
  C      -4.878006      6.195979      3.326746
  C      -5.253839      4.817271      3.772349
  O      -6.330700      4.315888      3.473797
  N      -4.334498      4.121656      4.557931
  C      -3.152774      4.593496      4.998829
  C      -3.673986      6.453446      2.654386
  C     -10.277902     -2.608851      4.251611
  C      -8.809289     -2.489686      3.821485
  C      -8.453993     -1.090956      3.384320
  C      -8.599260     -0.686164      2.050931
  C      -8.329382      0.627856      1.665630
  C      -7.919235      1.572958      2.606074
  C      -7.743716      1.174438      3.934416
  C      -7.420852      2.154728      5.011319
  O      -8.270154      2.892603      5.488495
  N      -6.111951      2.121274      5.558473
  C      -5.936755      2.646109      6.778374
  C      -8.008119     -0.146978      4.316689
  H      -4.384833     -5.182613      8.771785
  H      -4.099893     -3.448431      9.038615
  H      -5.075280     -4.378713     10.203049
  H      -6.857280     -4.721615      8.483760
  H      -6.562583     -2.995175      8.725847
  H      -6.145774     -5.848338      6.398194
  H      -5.649415     -5.599671      3.979375
  H      -5.085780     -3.347126      3.045081
  H      -2.795044     -1.395087      5.982388
  H      -5.478745     -1.639289      6.977900
  H      -1.435580      8.149809     -0.680917
  H      -2.740366      6.961606     -0.437239
  H      -3.109191      8.698437     -0.423380
  H      -1.350966      7.246217      1.658257
  H      -1.706816      8.978568      1.658602
  H      -4.064583      9.776410      2.072799
  H      -6.198917      9.332563      3.258807
  H      -6.746754      7.019944      4.027007
  H      -2.852417      5.650032      4.978028
  H      -2.972560      5.637295      2.459195
  H     -10.951167     -2.337274      3.425707
  H     -10.494395     -1.934574      5.093203
  H     -10.514715     -3.636239      4.564114
  H      -8.611440     -3.190540      2.995313
  H      -8.154544     -2.788051      4.654959
  H      -8.929699     -1.413221      1.304959
  H      -8.448990      0.923260      0.621680
  H      -7.720562      2.605568      2.320479
  H      -6.773263      2.996944      7.397804
  H      -7.879350     -0.445168      5.361107
  N      -3.707667      1.858338      3.356204
  N      -3.726222      1.840882      2.155687
  H      -2.817913      2.058123      1.693833
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763842084635
  N      -2.463909      0.718835      6.018942
  Mo     -3.944996      2.064639      5.186298
  N      -4.663280      2.712624      7.108861
  C      -4.225776      3.401385      8.301071
  C      -3.065510      2.683834      8.998678
  N      -1.905391      2.525777      8.151148
  C      -1.220705      1.258719      8.084717
  C      -1.167049      0.680866      6.658192
  C      -1.227349      3.705922      7.678093
  C      -1.158175      3.847551      6.134380
  N      -2.423384      3.616237      5.474905
  H      -0.439527      1.225732      6.042453
  H      -0.821413     -0.366207      6.705961
  H      -0.184223      1.339655      8.467857
  H      -1.753741      0.547024      8.729604
  H      -0.819675      4.872731      5.906850
  H      -0.406525      3.163148      5.720725
  H      -1.744600      4.587220      8.081280
  H      -0.185217      3.738935      8.051482
  H      -5.065498      3.506169      9.008919
  H      -3.909364      4.423481      8.029249
  H      -3.398510      1.685823      9.313150
  H      -2.830575      3.258082      9.918257
  C      -4.846475     -4.251106      9.136603
  C      -6.115630     -3.921805      8.337348
  C      -5.836084     -3.764177      6.864677
  C      -5.878498     -4.867176      5.998757
  C      -5.600600     -4.729155      4.635846
  C      -5.278288     -3.481577      4.110444
  C      -5.216029     -2.368665      4.962305
  C      -4.933910     -1.036226      4.364750
  O      -5.166482     -0.747647      3.206783
  N      -4.346278     -0.079449      5.252093
  C      -3.158480     -0.372737      5.796685
  C      -5.491577     -2.518182      6.329904
  C      -2.365566      7.949077     -0.127489
  C      -2.115932      7.992341      1.386650
  C      -3.371466      7.735742      2.180732
  C      -4.291980      8.766185      2.422362
  C      -5.493546      8.518180      3.089000
  C      -5.800578      7.232009      3.529062
  C      -4.878369      6.196025      3.327441
  C      -5.254249      4.817238      3.772782
  O      -6.331525      4.316302      3.474983
  N      -4.334435      4.121070      4.557328
  C      -3.152373      4.592771      4.998275
  C      -3.674724      6.453442      2.654361
  C     -10.276645     -2.607406      4.254335
  C      -8.809423     -2.490314      3.818888
  C      -8.453276     -1.091593      3.382319
  C      -8.597012     -0.686387      2.048908
  C      -8.326254      0.627663      1.664248
  C      -7.916685      1.572342      2.605357
  C      -7.742836      1.173406      3.933806
  C      -7.420652      2.153187      5.011415
  O      -8.270567      2.889856      5.489363
  N      -6.111616      2.120516      5.558207
  C      -5.936424      2.645693      6.777999
  C      -8.008147     -0.147979      4.315450
  H      -4.386190     -5.181189      8.773176
  H      -4.101459     -3.446868      9.039302
  H      -5.077096     -4.376695     10.203884
  H      -6.858539     -4.720581      8.484152
  H      -6.564160     -2.994011      8.725664
  H      -6.146739     -5.847926      6.399136
  H      -5.649426     -5.600141      3.980432
  H      -5.085145     -3.348008      3.045584
  H      -2.795805     -1.395902      5.983066
  H      -5.479327     -1.638789      6.977705
  H      -1.438275      8.152465     -0.681589
  H      -2.742998      6.964103     -0.438398
  H      -3.111629      8.700953     -0.422119
  H      -1.352369      7.245674      1.656516
  H      -1.707169      8.978235      1.659028
  H      -4.064816      9.776756      2.074463
  H      -6.198468      9.332986      3.261705
  H      -6.746409      7.020217      4.029316
  H      -2.851847      5.649259      4.977523
  H      -2.973683      5.637160      2.458345
  H     -10.952454     -2.334060      3.431102
  H     -10.488914     -1.933411      5.097220
  H     -10.514015     -3.634634      4.566930
  H      -8.615925     -3.190306      2.990971
  H      -8.152128     -2.791027      4.649527
  H      -8.926962     -1.413140      1.302431
  H      -8.444681      0.923404      0.620258
  H      -7.717317      2.604945      2.320223
  H      -6.772986      2.996519      7.397358
  H      -7.880540     -0.446520      5.359910
  N      -3.707299      1.857725      3.355729
  N      -3.725550      1.840435      2.155214
  H      -2.816943      2.057042      1.693638
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763844724048
  N      -2.464630      0.719922      6.020905
  Mo     -3.947405      2.066634      5.189364
  N      -4.664155      2.713523      7.112886
  C      -4.225964      3.403586      8.304125
  C      -3.065424      2.686648      9.001876
  N      -1.906785      2.526286      8.152824
  C      -1.223034      1.258539      8.087859
  C      -1.168281      0.680847      6.661649
  C      -1.227210      3.705402      7.679199
  C      -1.159400      3.847268      6.135477
  N      -2.425558      3.617416      5.477241
  H      -0.439793      1.225258      6.046593
  H      -0.823544     -0.366523      6.709305
  H      -0.186990      1.338378      8.472555
  H      -1.757805      0.547526      8.732076
  H      -0.820110      4.872142      5.907753
  H      -0.408998      3.162152      5.720741
  H      -1.742680      4.587496      8.082992
  H      -0.184670      3.736711      8.051644
  H      -5.065406      3.509404      9.012145
  H      -3.909480      4.425277      8.030829
  H      -3.398715      1.689436      9.318583
  H      -2.829003      3.262418      9.920130
  C      -4.845305     -4.248883      9.132176
  C      -6.114444     -3.920909      8.332327
  C      -5.834277     -3.762889      6.859821
  C      -5.875478     -4.865788      5.993710
  C      -5.596967     -4.727362      4.630970
  C      -5.275212     -3.479474      4.105923
  C      -5.214101     -2.366677      4.957995
  C      -4.932700     -1.033923      4.360724
  O      -5.165905     -0.745212      3.202900
  N      -4.344932     -0.077281      5.247976
  C      -3.158342     -0.371222      5.795239
  C      -5.490319     -2.516588      6.325418
  C      -2.366872      7.935624     -0.131236
  C      -2.115913      7.982954      1.382567
  C      -3.371294      7.731159      2.178406
  C      -4.289671      8.764067      2.417639
  C      -5.491274      8.520392      3.085853
  C      -5.800467      7.236138      3.529926
  C      -4.880336      6.197788      3.330792
  C      -5.258660      4.821119      3.780458
  O      -6.338689      4.322840      3.488127
  N      -4.337602      4.123667      4.562418
  C      -3.154569      4.594512      5.002041
  C      -3.676671      6.450896      2.656103
  C     -10.274177     -2.605985      4.257277
  C      -8.809246     -2.491102      3.813554
  C      -8.452033     -1.091651      3.380170
  C      -8.592466     -0.683829      2.047257
  C      -8.320433      0.630919      1.665836
  C      -7.912805      1.573663      2.609726
  C      -7.742617      1.172157      3.937875
  C      -7.422807      2.149458      5.018583
  O      -8.275027      2.881168      5.500017
  N      -6.113091      2.119801      5.563619
  C      -5.937506      2.645096      6.783429
  C      -8.009168     -0.149852      4.316308
  H      -4.383801     -5.178354      8.768727
  H      -4.101159     -3.443766      9.035474
  H      -5.076347     -4.374996     10.199303
  H      -6.856505     -4.720548      8.478701
  H      -6.564221     -2.993654      8.720488
  H      -6.143269     -5.846784      6.393789
  H      -5.644928     -5.598266      3.975384
  H      -5.081678     -3.345705      3.041159
  H      -2.797552     -1.395167      5.980901
  H      -5.479168     -1.637259      6.973343
  H      -1.439631      8.135584     -0.686674
  H      -2.746506      6.950514     -0.439023
  H      -3.111704      8.688111     -0.427425
  H      -1.353516      7.235709      1.654132
  H      -1.705053      8.968916      1.651527
  H      -4.060801      9.773166      2.066583
  H      -6.194443      9.337113      3.256652
  H      -6.746303      7.027535      4.031485
  H      -2.853714      5.650916      4.981735
  H      -2.977472      5.632556      2.462127
  H     -10.954051     -2.328317      3.438848
  H     -10.479840     -1.934132      5.103502
  H     -10.512283     -3.633602      4.568034
  H      -8.622528     -3.188401      2.981834
  H      -8.147795     -2.796610      4.639153
  H      -8.920839     -1.409073      1.298625
  H      -8.436339      0.928810      0.622172
  H      -7.712597      2.606785      2.327038
  H      -6.773979      2.994882      7.403477
  H      -7.884314     -0.450473      5.360504
  N      -3.712975      1.862271      3.357677
  N      -3.735835      1.848370      2.157280
  H      -2.826705      2.057653      1.693245
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763846585299
  N      -2.465072      0.721679      6.022537
  Mo     -3.949792      2.069275      5.192916
  N      -4.665401      2.714479      7.117406
  C      -4.226502      3.405086      8.308092
  C      -3.065545      2.688399      9.005376
  N      -1.908194      2.526768      8.154873
  C      -1.224894      1.258635      8.090556
  C      -1.169084      0.681763      6.664320
  C      -1.227591      3.705407      7.681341
  C      -1.161156      3.848309      6.137647
  N      -2.428125      3.619573      5.480541
  H      -0.440016      1.226384      6.050093
  H      -0.824731     -0.365752      6.711312
  H      -0.189246      1.337697      8.476561
  H      -1.760928      0.547780      8.733893
  H      -0.821608      4.873167      5.910237
  H      -0.411617      3.163055      5.721577
  H      -1.741645      4.587871      8.086183
  H      -0.184672      3.735168      8.052869
  H      -5.065561      3.511251      9.016519
  H      -3.910181      4.426635      8.034051
  H      -3.398898      1.691637      9.323430
  H      -2.827854      3.264959      9.922814
  C      -4.844577     -4.248370      9.125958
  C      -6.113656     -3.921487      8.325540
  C      -5.832736     -3.762039      6.853331
  C      -5.872878     -4.864219      5.986243
  C      -5.593797     -4.724459      4.623767
  C      -5.272502     -3.475918      4.099954
  C      -5.212378     -2.363836      4.953029
  C      -4.931548     -1.030456      4.356828
  O      -5.165020     -0.740950      3.199263
  N      -4.343971     -0.074366      5.244813
  C      -3.157940     -0.369070      5.793481
  C      -5.489187     -2.515097      6.320187
  C      -2.366193      7.919377     -0.134786
  C      -2.115376      7.973513      1.378819
  C      -3.371120      7.726585      2.175576
  C      -4.288074      8.761607      2.411008
  C      -5.490131      8.522016      3.079950
  C      -5.801196      7.239827      3.528532
  C      -4.882445      6.199446      3.333274
  C      -5.262936      4.824997      3.787710
  O      -6.345187      4.328741      3.500043
  N      -4.341047      4.126978      4.568158
  C      -3.157226      4.597131      5.006444
  C      -3.678354      6.448488      2.657855
  C     -10.271205     -2.604743      4.263187
  C      -8.808766     -2.491637      3.810827
  C      -8.451070     -1.091566      3.379853
  C      -8.588926     -0.681753      2.047329
  C      -8.316036      0.633542      1.668376
  C      -7.910064      1.574873      2.614378
  C      -7.742818      1.171472      3.942314
  C      -7.425081      2.146732      5.025612
  O      -8.279345      2.874117      5.509966
  N      -6.114817      2.119847      5.569124
  C      -5.938932      2.644963      6.789078
  C      -8.010186     -0.151048      4.318314
  H      -4.381560     -5.176873      8.761958
  H      -4.101488     -3.442128      9.030503
  H      -5.076176     -4.375767     10.192813
  H      -6.854694     -4.722257      8.470882
  H      -6.564921     -2.995123      8.714104
  H      -6.140314     -5.845701      6.385359
  H      -5.641039     -5.594803      3.967384
  H      -5.078608     -3.341153      3.035383
  H      -2.798941     -1.393905      5.977591
  H      -5.479021     -1.636274      6.968832
  H      -1.438518      8.115095     -0.691005
  H      -2.747488      6.933505     -0.438028
  H      -3.109663      8.671761     -0.434624
  H      -1.353734      7.226809      1.653984
  H      -1.703517      8.960311      1.643119
  H      -4.057722      9.769113      2.056366
  H      -6.192100      9.340389      3.247752
  H      -6.747329      7.034180      4.030731
  H      -2.856102      5.653469      4.986422
  H      -2.980376      5.628394      2.466938
  H     -10.955405     -2.322923      3.449800
  H     -10.470167     -1.935126      5.112780
  H     -10.509689     -3.632807      4.572158
  H      -8.628646     -3.186591      2.975713
  H      -8.142930     -2.801220      4.631386
  H      -8.915961     -1.405874      1.297032
  H      -8.429950      0.933038      0.624946
  H      -7.709262      2.608403      2.333590
  H      -6.775340      2.993654      7.409814
  H      -7.887516     -0.453160      5.362340
  N      -3.717020      1.867675      3.360512
  N      -3.741946      1.856747      2.160179
  H      -2.832090      2.061002      1.695260
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763847470726
  N      -2.464162      0.720641      6.020990
  Mo     -3.948110      2.067675      5.190798
  N      -4.664826      2.713827      7.114604
  C      -4.226304      3.403895      8.305717
  C      -3.065460      2.686934      9.002954
  N      -1.907308      2.526383      8.153280
  C      -1.223477      1.258628      8.088415
  C      -1.167972      0.681521      6.662028
  C      -1.227484      3.705517      7.679985
  C      -1.160262      3.848096      6.136267
  N      -2.426727      3.618407      5.478564
  H      -0.439399      1.226450      6.047524
  H      -0.823005     -0.365779      6.709254
  H      -0.187655      1.338342      8.473741
  H      -1.758703      0.547456      8.732062
  H      -0.821219      4.873117      5.908856
  H      -0.410001      3.163220      5.720879
  H      -1.742515      4.587607      8.084355
  H      -0.184804      3.736172      8.052064
  H      -5.065469      3.509494      9.014111
  H      -3.910104      4.425660      8.032374
  H      -3.398667      1.689806      9.320000
  H      -2.828480      3.262816      9.920994
  C      -4.846531     -4.249550      9.129492
  C      -6.115449     -3.921921      8.329125
  C      -5.834593     -3.762826      6.856865
  C      -5.875617     -4.865102      5.989934
  C      -5.596691     -4.725728      4.627384
  C      -5.274710     -3.477470      4.103346
  C      -5.213719     -2.365290      4.956263
  C      -4.932020     -1.032275      4.359754
  O      -5.164544     -0.743012      3.201969
  N      -4.344609     -0.075965      5.247881
  C      -3.157735     -0.370343      5.794332
  C      -5.490315     -2.516182      6.323499
  C      -2.367212      7.931789     -0.132822
  C      -2.116179      7.979686      1.380956
  C      -3.371788      7.729646      2.176967
  C      -4.289851      8.763196      2.414557
  C      -5.491653      8.520843      3.082921
  C      -5.801348      7.237364      3.528789
  C      -4.881503      6.198384      3.331347
  C      -5.260445      4.822563      3.783010
  O      -6.341361      4.324998      3.492595
  N      -4.339063      4.125056      4.564443
  C      -3.155685      4.595630      5.003533
  C      -3.677664      6.450171      2.656491
  C     -10.273454     -2.603576      4.263905
  C      -8.810437     -2.491724      3.813113
  C      -8.451704     -1.092546      3.380128
  C      -8.589129     -0.684653      2.046965
  C      -8.315323      0.629880      1.666021
  C      -7.908827      1.572379      2.610627
  C      -7.741913      1.170866      3.939173
  C      -7.423592      2.147421      5.021116
  O      -8.277309      2.876446      5.503982
  N      -6.113660      2.119908      5.565423
  C      -5.938198      2.644980      6.785408
  C      -8.010243     -0.150918      4.317166
  H      -4.384156     -5.178433      8.765644
  H      -4.102910     -3.443825      9.033808
  H      -5.078125     -4.376586     10.196392
  H      -6.857027     -4.722166      8.474622
  H      -6.566040     -2.995201      8.717624
  H      -6.143627     -5.846344      6.389258
  H      -5.644600     -5.596134      3.971131
  H      -5.080930     -3.342886      3.038730
  H      -2.798334     -1.395000      5.978745
  H      -5.479294     -1.637274      6.972010
  H      -1.439573      8.129611     -0.688361
  H      -2.748668      6.947199     -0.440001
  H      -3.110574      8.685505     -0.429560
  H      -1.354613      7.231744      1.652931
  H      -1.704108      8.965333      1.649230
  H      -4.060566      9.771701      2.062072
  H      -6.194563      9.338065      3.252401
  H      -6.747316      7.029691      4.030479
  H      -2.854569      5.651961      4.983070
  H      -2.978704      5.631340      2.463739
  H     -10.956618     -2.322583      3.449361
  H     -10.473065     -1.932702      5.112354
  H     -10.512721     -3.631115      4.574018
  H      -8.629465     -3.188207      2.979457
  H      -8.145730     -2.800114      4.635039
  H      -8.916576     -1.409669      1.297709
  H      -8.428937      0.927810      0.622112
  H      -7.707237      2.605344      2.328348
  H      -6.774776      2.994173      7.405641
  H      -7.887851     -0.451428      5.361691
  N      -3.712174      1.864134      3.359403
  N      -3.732110      1.850339      2.158952
  H      -2.822522      2.062031      1.696929
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763850661358
  N      -2.460095      0.715701      6.014551
  Mo     -3.940678      2.060148      5.181833
  N      -4.660644      2.711093      7.103013
  C      -4.223063      3.398854      8.295676
  C      -3.062617      2.680707      8.992476
  N      -1.901570      2.524369      8.145803
  C      -1.215776      1.258027      8.078664
  C      -1.162650      0.679650      6.651809
  C      -1.225152      3.705384      7.672600
  C      -1.155114      3.846004      6.128666
  N      -2.419761      3.612485      5.468893
  H      -0.436378      1.225462      6.035527
  H      -0.815447     -0.366869      6.699903
  H      -0.179024      1.340374      8.460604
  H      -1.747401      0.545823      8.724126
  H      -0.818001      4.871528      5.900742
  H      -0.402125      3.162423      5.716146
  H      -1.744126      4.586072      8.074791
  H      -0.183346      3.739989      8.046592
  H      -5.062421      3.502459      9.004155
  H      -3.907127      4.421353      8.024931
  H      -3.395285      1.682172      9.305602
  H      -2.828233      3.253881      9.912849
  C      -4.857789     -4.251874      9.148036
  C      -6.125321     -3.919882      8.347280
  C      -5.844195     -3.764102      6.874720
  C      -5.888692     -4.867838      6.009781
  C      -5.610067     -4.731742      4.646823
  C      -5.284961     -3.485338      4.120405
  C      -5.220454     -2.371758      4.971327
  C      -4.934873     -1.040837      4.372356
  O      -5.163278     -0.753499      3.213423
  N      -4.347845     -0.083143      5.260420
  C      -3.156906     -0.376149      5.798490
  C      -5.496632     -2.519413      6.338983
  C      -2.377069      7.985259     -0.125433
  C      -2.122362      8.004461      1.388346
  C      -3.376216      7.741691      2.183095
  C      -4.297942      8.769507      2.431362
  C      -5.497674      8.516239      3.099191
  C      -5.801624      7.227518      3.533954
  C      -4.878148      6.194001      3.325740
  C      -5.250631      4.812654      3.766180
  O      -6.326919      4.310535      3.466564
  N      -4.330098      4.116362      4.549400
  C      -3.148793      4.588554      4.990630
  C      -3.676343      6.456651      2.651338
  C     -10.281691     -2.599943      4.257683
  C      -8.815283     -2.492525      3.817008
  C      -8.451565     -1.096521      3.377959
  C      -8.585017     -0.695089      2.042395
  C      -8.306882      0.616703      1.655235
  C      -7.899744      1.562956      2.595778
  C      -7.736439      1.167823      3.926656
  C      -7.416910      2.148584      5.004485
  O      -8.269221      2.882477      5.482464
  N      -6.107964      2.119798      5.551146
  C      -5.933580      2.644616      6.771233
  C      -8.009421     -0.151319      4.310976
  H      -4.399402     -5.183316      8.785686
  H      -4.110735     -3.449510      9.050946
  H      -5.089833     -4.376191     10.215157
  H      -6.870467     -4.716584      8.494009
  H      -6.571724     -2.990616      8.734532
  H      -6.159302     -5.847577      6.411058
  H      -5.660661     -5.603208      3.992173
  H      -5.091417     -3.352859      3.055479
  H      -2.795051     -1.399617      5.985112
  H      -5.482266     -1.639351      6.985811
  H      -1.450488      8.192357     -0.679375
  H      -2.760288      7.006939     -0.449957
  H      -3.120149      8.745236     -0.406511
  H      -1.361425      7.250327      1.644439
  H      -1.707901      8.984275      1.673954
  H      -4.073159      9.782063      2.087709
  H      -6.203745      9.328966      3.277003
  H      -6.746183      7.011899      4.035000
  H      -2.848128      5.644981      4.968676
  H      -2.974063      5.642784      2.449751
  H     -10.958632     -2.322002      3.436925
  H     -10.486245     -1.924552      5.101354
  H     -10.524689     -3.625578      4.571163
  H      -8.628818     -3.194428      2.989121
  H      -8.157110     -2.796627      4.645777
  H      -8.912853     -1.422981      1.296085
  H      -8.417598      0.909366      0.609530
  H      -7.694481      2.593870      2.308751
  H      -6.770511      2.995511      7.390054
  H      -7.889882     -0.446470      5.357368
  N      -3.694600      1.848458      3.354160
  N      -3.697457      1.823198      2.153499
  H      -2.790419      2.063054      1.700632
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763854019634
  N      -2.462963      0.720580      6.019523
  Mo     -3.947667      2.067333      5.190542
  N      -4.664161      2.713780      7.114430
  C      -4.225134      3.403016      8.305799
  C      -3.063889      2.685586      9.001946
  N      -1.905923      2.525865      8.151853
  C      -1.221540      1.258422      8.086287
  C      -1.166392      0.681779      6.659584
  C      -1.226792      3.705512      7.678813
  C      -1.159876      3.848471      6.135068
  N      -2.426390      3.618206      5.477642
  H      -0.438356      1.227286      6.044986
  H      -0.820930     -0.365378      6.706311
  H      -0.185626      1.338573      8.471234
  H      -1.756234      0.546818      8.729893
  H      -0.821551      4.873768      5.907878
  H      -0.409231      3.164174      5.719438
  H      -1.742272      4.587204      8.083431
  H      -0.184081      3.736512      8.050727
  H      -5.063866      3.507835      9.014829
  H      -3.909274      4.425043      8.033094
  H      -3.396894      1.688192      9.318360
  H      -2.826625      3.260784      9.920344
  C      -4.850883     -4.249601      9.131810
  C      -6.118973     -3.921013      8.330502
  C      -5.837019     -3.762164      6.858433
  C      -5.877870     -4.864577      5.991639
  C      -5.598186     -4.725517      4.629211
  C      -5.275601     -3.477423      4.105170
  C      -5.214689     -2.365130      4.957986
  C      -4.931992     -1.032422      4.361388
  O      -5.162602     -0.743354      3.203261
  N      -4.345304     -0.075940      5.250416
  C      -3.157176     -0.370375      5.794348
  C      -5.492024     -2.515730      6.325091
  C      -2.372019      7.936721     -0.134108
  C      -2.118755      7.979381      1.379450
  C      -3.373714      7.729674      2.176595
  C      -4.291210      8.763509      2.415186
  C      -5.492353      8.521447      3.084810
  C      -5.801966      7.238052      3.530967
  C      -4.882675      6.198779      3.332541
  C      -5.261424      4.823010      3.784551
  O      -6.343158      4.326117      3.495880
  N      -4.339179      4.125023      4.564414
  C      -3.155715      4.595508      5.002997
  C      -3.679480      6.450270      2.656404
  C     -10.274928     -2.600282      4.265088
  C      -8.812792     -2.492639      3.810435
  C      -8.450598     -1.094188      3.377975
  C      -8.582203     -0.686670      2.044150
  C      -8.304828      0.627265      1.663681
  C      -7.900301      1.569548      2.609347
  C      -7.739526      1.168441      3.938744
  C      -7.423366      2.144199      5.022229
  O      -8.279125      2.869567      5.506954
  N      -6.113084      2.119898      5.565456
  C      -5.937630      2.644418      6.785704
  C      -8.011600     -0.152713      4.316358
  H      -4.388844     -5.178765      8.768251
  H      -4.106664     -3.444351      9.036741
  H      -5.083395     -4.376556     10.198520
  H      -6.861303     -4.720654      8.475491
  H      -6.569079     -2.993924      8.718683
  H      -6.146395     -5.845662      6.391013
  H      -5.646005     -5.596006      3.973058
  H      -5.081276     -3.342914      3.040641
  H      -2.798490     -1.395386      5.978282
  H      -5.480890     -1.636680      6.973400
  H      -1.444586      8.133605     -0.690337
  H      -2.756590      6.954080     -0.443636
  H      -3.113657      8.693375     -0.427672
  H      -1.358541      7.228843      1.648028
  H      -1.703961      8.963239      1.650146
  H      -4.061992      9.771965      2.062514
  H      -6.194861      9.338865      3.255047
  H      -6.747498      7.030648      4.033592
  H      -2.854638      5.651853      4.982628
  H      -2.980840      5.631370      2.462772
  H     -10.959388     -2.315724      3.452877
  H     -10.469856     -1.930016      5.115105
  H     -10.516758     -3.627476      4.574341
  H      -8.636176     -3.188785      2.975581
  H      -8.146891     -2.804003      4.630306
  H      -8.907926     -1.411478      1.293941
  H      -8.414047      0.924872      0.619209
  H      -7.695837      2.602047      2.327436
  H      -6.774222      2.992742      7.406396
  H      -7.893859     -0.452711      5.361570
  N      -3.709827      1.863498      3.359871
  N      -3.725009      1.848191      2.159329
  H      -2.815353      2.065766      1.700255
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763855543481
  N      -2.464046      0.722705      6.021687
  Mo     -3.950679      2.070321      5.194554
  N      -4.665402      2.715125      7.119561
  C      -4.225646      3.404671      8.310495
  C      -3.063967      2.687355      9.006002
  N      -1.907432      2.526499      8.154247
  C      -1.223410      1.258700      8.089244
  C      -1.167678      0.682769      6.662607
  C      -1.227375      3.705752      7.681305
  C      -1.161798      3.849744      6.137628
  N      -2.429075      3.620691      5.481195
  H      -0.439039      1.228151      6.048562
  H      -0.822925     -0.364648      6.708689
  H      -0.187804      1.338157      8.475260
  H      -1.759138      0.547284      8.732206
  H      -0.823098      4.874986      5.910730
  H      -0.412050      3.165231      5.720712
  H      -1.741554      4.587751      8.086960
  H      -0.184291      3.735430      8.052338
  H      -5.064014      3.509777      9.019908
  H      -3.909864      4.426575      8.037210
  H      -3.397078      1.690338      9.323500
  H      -2.825393      3.263109      9.923727
  C      -4.848884     -4.248933      9.125153
  C      -6.117014     -3.921207      8.323553
  C      -5.834580     -3.761046      6.851716
  C      -5.873734     -4.862901      5.984139
  C      -5.593504     -4.722571      4.621954
  C      -5.272036     -3.473746      4.098938
  C      -5.212768     -2.361991      4.952567
  C      -4.931254     -1.028459      4.357122
  O      -5.162595     -0.738519      3.199347
  N      -4.344843     -0.072655      5.246906
  C      -3.157349     -0.367775      5.793042
  C      -5.490705     -2.513860      6.319410
  C      -2.371223      7.915345     -0.138274
  C      -2.117969      7.967930      1.374980
  C      -3.373142      7.724016      2.173559
  C      -4.288601      8.760518      2.408315
  C      -5.490108      8.523416      3.079125
  C      -5.802149      7.242384      3.530280
  C      -4.884888      6.200566      3.335723
  C      -5.266151      4.827200      3.792763
  O      -6.350166      4.332461      3.508935
  N      -4.342956      4.128615      4.571034
  C      -3.158797      4.598484      5.008082
  C      -3.681320      6.447105      2.658430
  C     -10.271133     -2.600586      4.267401
  C      -8.811041     -2.492561      3.806309
  C      -8.449545     -1.092841      3.377327
  C      -8.579795     -0.682315      2.044325
  C      -8.302617      0.632641      1.667198
  C      -7.899555      1.572919      2.615472
  C      -7.740550      1.168914      3.944210
  C      -7.426150      2.142266      5.030421
  O      -8.283568      2.863494      5.518370
  N      -6.115187      2.120328      5.571936
  C      -5.939165      2.644418      6.792336
  C      -8.012434     -0.153202      4.318495
  H      -4.385662     -5.177320      8.761114
  H      -4.105531     -3.442780      9.030973
  H      -5.081697     -4.376916     10.191673
  H      -6.858505     -4.721776      8.467693
  H      -6.568316     -2.994885      8.712172
  H      -6.141351     -5.844566      6.382690
  H      -5.640018     -5.592652      3.965169
  H      -5.077298     -3.338324      3.034602
  H      -2.799980     -1.393403      5.975990
  H      -5.481001     -1.635252      6.968354
  H      -1.443585      8.107465     -0.695814
  H      -2.756869      6.931037     -0.441100
  H      -3.112089      8.670757     -0.436924
  H      -1.358159      7.218765      1.648516
  H      -1.702708      8.953318      1.639249
  H      -4.057508      9.767161      2.051705
  H      -6.190927      9.342898      3.246359
  H      -6.747933      7.038669      4.033920
  H      -2.857701      5.654837      4.988303
  H      -2.984380      5.626033      2.467936
  H     -10.959102     -2.312657      3.459353
  H     -10.461565     -1.933101      5.120621
  H     -10.512370     -3.628639      4.574254
  H      -8.638907     -3.185756      2.968080
  H      -8.141597     -2.807487      4.621938
  H      -8.904259     -1.405579      1.292092
  H      -8.410780      0.932622      0.623294
  H      -7.695242      2.606163      2.336173
  H      -6.775518      2.991480      7.414044
  H      -7.895937     -0.455439      5.363193
  N      -3.716271      1.869728      3.362714
  N      -3.735941      1.858449      2.162278
  H      -2.825329      2.067149      1.700912
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763862978488
  N      -2.460680      0.717185      6.014593
  Mo     -3.942848      2.062144      5.184500
  N      -4.660317      2.710941      7.107616
  C      -4.221089      3.398723      8.299682
  C      -3.059664      2.680793      8.995117
  N      -1.900145      2.523806      8.146540
  C      -1.215011      1.257126      8.078405
  C      -1.162792      0.680140      6.651158
  C      -1.223612      3.704609      7.672901
  C      -1.155950      3.846256      6.128955
  N      -2.421803      3.613725      5.471016
  H      -0.436787      1.226339      6.034903
  H      -0.815930     -0.366551      6.697781
  H      -0.178145      1.338449      8.460290
  H      -1.747018      0.544782      8.723380
  H      -0.818962      4.871892      5.901330
  H      -0.403806      3.162881      5.714577
  H      -1.741444      4.585383      8.076409
  H      -0.181188      3.738265      8.045301
  H      -5.059553      3.502401      9.009224
  H      -3.905507      4.421156      8.028243
  H      -3.392008      1.682531      9.309451
  H      -2.823772      3.254503      9.914775
  C      -4.856006     -4.247182      9.148391
  C      -6.123836     -3.916355      8.347572
  C      -5.842950     -3.761566      6.874894
  C      -5.887050     -4.865983      6.010771
  C      -5.608629     -4.730795      4.647696
  C      -5.283961     -3.484653      4.120338
  C      -5.219787     -2.370460      4.970440
  C      -4.934236     -1.040004      4.370508
  O      -5.161952     -0.753527      3.211293
  N      -4.347431     -0.081544      5.258252
  C      -3.156902     -0.374623      5.796497
  C      -5.495932     -2.517183      6.338212
  C      -2.382829      7.971268     -0.130616
  C      -2.124608      7.992836      1.382517
  C      -3.377539      7.736410      2.180784
  C      -4.296035      8.767671      2.426881
  C      -5.495167      8.520283      3.098007
  C      -5.801782      7.234055      3.538220
  C      -4.881454      6.197231      3.332283
  C      -5.257116      4.818562      3.778238
  O      -6.337680      4.320673      3.486860
  N      -4.334252      4.119649      4.556369
  C      -3.151603      4.590688      4.995928
  C      -3.680206      6.454064      2.654612
  C     -10.283413     -2.598166      4.246346
  C      -8.816632     -2.493065      3.806287
  C      -8.449254     -1.096398      3.372440
  C      -8.574893     -0.691329      2.037253
  C      -8.293078      0.621174      1.655250
  C      -7.889736      1.564471      2.600445
  C      -7.734617      1.165700      3.931160
  C      -7.419130      2.142256      5.014356
  O      -8.275389      2.867464      5.498351
  N      -6.109023      2.118682      5.557836
  C      -5.933677      2.642481      6.778403
  C      -8.011552     -0.154045      4.310498
  H      -4.396955     -5.178329      8.786112
  H      -4.109564     -3.444231      9.051197
  H      -5.087990     -4.371511     10.215528
  H      -6.868614     -4.713279      8.494983
  H      -6.570608     -2.987004      8.734209
  H      -6.157179     -5.845545      6.412812
  H      -5.659013     -5.602759      3.993690
  H      -5.090483     -3.353032      3.055283
  H      -2.795099     -1.398370      5.981691
  H      -5.481925     -1.636524      6.984260
  H      -1.456812      8.174326     -0.686992
  H      -2.769932      6.993614     -0.452492
  H      -3.124042      8.733132     -0.411502
  H      -1.365759      7.236620      1.638661
  H      -1.705919      8.971816      1.664830
  H      -4.069172      9.778283      2.078885
  H      -6.198601      9.335667      3.274110
  H      -6.745961      7.022802      4.041812
  H      -2.850944      5.647152      4.975487
  H      -2.980605      5.637413      2.455000
  H     -10.959349     -2.315665      3.426303
  H     -10.486457     -1.925047      5.092209
  H     -10.529195     -3.624211      4.556329
  H      -8.632071     -3.192401      2.975801
  H      -8.159259     -2.801882      4.633997
  H      -8.899427     -1.416878      1.287231
  H      -8.397813      0.916933      0.609785
  H      -7.681812      2.595871      2.317083
  H      -6.770297      2.991105      7.398890
  H      -7.898413     -0.452344      5.356720
  N      -3.701910      1.853738      3.355579
  N      -3.711075      1.831648      2.154882
  H      -2.804644      2.066987      1.698366
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763867021243
  N      -2.455656      0.710486      6.007452
  Mo     -3.933344      2.052177      5.173444
  N      -4.654503      2.706354      7.093831
  C      -4.216554      3.392932      8.286930
  C      -3.055579      2.674822      8.983003
  N      -1.892709      2.521522      8.138103
  C      -1.206228      1.256026      8.067902
  C      -1.156677      0.676961      6.640415
  C      -1.219776      3.703771      7.663243
  C      -1.149302      3.842126      6.118922
  N      -2.413373      3.605603      5.459061
  H      -0.433005      1.223656      6.022052
  H      -0.807568     -0.368904      6.688624
  H      -0.168299      1.339654      8.446038
  H      -1.734673      0.543081      8.715093
  H      -0.813948      4.868011      5.890062
  H      -0.394539      3.159636      5.707944
  H      -1.741628      4.583446      8.063791
  H      -0.178212      3.741917      8.037448
  H      -5.055437      3.495373      8.996186
  H      -3.901185      4.415837      8.017122
  H      -3.387119      1.675397      9.294436
  H      -2.822751      3.246856      9.904444
  C      -4.864004     -4.245001      9.173625
  C      -6.131642     -3.910911      8.373853
  C      -5.852569     -3.761920      6.900210
  C      -5.902096     -4.869033      6.039799
  C      -5.625517     -4.739394      4.675790
  C      -5.297191     -3.496219      4.143771
  C      -5.227639     -2.379414      4.990057
  C      -4.937056     -1.052403      4.385335
  O      -5.160244     -0.769652      3.224457
  N      -4.349814     -0.091317      5.271098
  C      -3.155478     -0.382472      5.801738
  C      -5.502015     -2.520573      6.358806
  C      -2.398512      8.034089     -0.121710
  C      -2.133467      8.019642      1.390295
  C      -3.383378      7.749200      2.188756
  C      -4.304827      8.774538      2.448544
  C      -5.500899      8.515593      3.120535
  C      -5.801429      7.223579      3.548105
  C      -4.878083      6.192383      3.328433
  C      -5.247208      4.807921      3.762187
  O      -6.324055      4.306564      3.463115
  N      -4.323937      4.108664      4.539317
  C      -3.143713      4.581412      4.980956
  C      -3.679862      6.460766      2.649791
  C     -10.296440     -2.592028      4.229646
  C      -8.825571     -2.493474      3.801858
  C      -8.450441     -1.100272      3.363706
  C      -8.568627     -0.700475      2.026226
  C      -8.279492      0.609116      1.639828
  C      -7.875571      1.554626      2.582563
  C      -7.727655      1.160938      3.915590
  C      -7.410873      2.140075      4.996243
  O      -8.266246      2.868275      5.477344
  N      -6.101376      2.115969      5.541167
  C      -5.927243      2.639844      6.761870
  C      -8.012742     -0.155785      4.299534
  H      -4.409553     -5.179177      8.813338
  H      -4.114252     -3.445578      9.072868
  H      -5.094834     -4.365204     10.241490
  H      -6.879877     -4.703924      8.524996
  H      -6.573501     -2.978324      8.758351
  H      -6.175036     -5.846287      6.445562
  H      -5.680108     -5.613358      4.024791
  H      -5.104906     -3.368692      3.077989
  H      -2.789783     -1.404252      5.990539
  H      -5.483130     -1.637794      7.001787
  H      -1.474645      8.249082     -0.677190
  H      -2.788341      7.064875     -0.465060
  H      -3.139737      8.803451     -0.381358
  H      -1.375994      7.255345      1.625540
  H      -1.710118      8.990566      1.693014
  H      -4.082697      9.789585      2.110544
  H      -6.206936      9.326344      3.307325
  H      -6.743444      7.003891      4.052199
  H      -2.843886      5.638092      4.959192
  H      -2.977593      5.649134      2.439280
  H     -10.964384     -2.311853      3.402284
  H     -10.504796     -1.913874      5.070176
  H     -10.547926     -3.615726      4.542799
  H      -8.635854     -3.197843      2.976789
  H      -8.176274     -2.799653      4.636860
  H      -8.893088     -1.427816      1.277896
  H      -8.378658      0.900795      0.592667
  H      -7.661676      2.583766      2.295593
  H      -6.764503      2.990007      7.380644
  H      -7.905282     -0.450114      5.347477
  N      -3.682744      1.834586      3.348303
  N      -3.676821      1.800229      2.147562
  H      -2.774910      2.064459      1.698225
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763879873140
  N      -2.459240      0.718759      6.012823
  Mo     -3.943085      2.063207      5.185563
  N      -4.658558      2.710618      7.110171
  C      -4.218042      3.396963      8.302550
  C      -3.055471      2.678636      8.995760
  N      -1.896831      2.523202      8.145713
  C      -1.210993      1.256983      8.075353
  C      -1.160386      0.681641      6.647358
  C      -1.221812      3.704976      7.672245
  C      -1.155827      3.847880      6.128299
  N      -2.422252      3.614997      5.471444
  H      -0.435527      1.228890      6.030707
  H      -0.813002     -0.364950      6.692239
  H      -0.173737      1.338561      8.456107
  H      -1.741818      0.543655      8.720217
  H      -0.819974      4.874020      5.901289
  H      -0.403449      3.165596      5.712580
  H      -1.740102      4.584942      8.076895
  H      -0.179030      3.739230      8.043570
  H      -5.055615      3.499341      9.013340
  H      -3.903189      4.419823      8.031919
  H      -3.387097      1.679903      9.309366
  H      -2.818796      3.251388      9.915823
  C      -4.859920     -4.244989      9.151665
  C      -6.126647     -3.912506      8.349749
  C      -5.844422     -3.758959      6.877207
  C      -5.887783     -4.864165      6.013999
  C      -5.608372     -4.730176      4.651005
  C      -5.283314     -3.484477      4.122818
  C      -5.219736     -2.369583      4.972019
  C      -4.933277     -1.039787      4.371225
  O      -5.158408     -0.754265      3.211402
  N      -4.347581     -0.080490      5.259659
  C      -3.155665     -0.373223      5.795539
  C      -5.496968     -2.515079      6.339709
  C      -2.391472      7.964209     -0.135089
  C      -2.128870      7.984731      1.377292
  C      -3.380390      7.732855      2.179233
  C      -4.296163      8.766678      2.424905
  C      -5.494186      8.523517      3.099534
  C      -5.802465      7.239032      3.543678
  C      -4.884816      6.199755      3.338258
  C      -5.262157      4.822812      3.788083
  O      -6.346234      4.328249      3.503951
  N      -4.336675      4.121762      4.561056
  C      -3.153666      4.592478      4.999356
  C      -3.684595      6.452397      2.657111
  C     -10.287785     -2.594420      4.235919
  C      -8.820551     -2.493865      3.796293
  C      -8.447502     -1.097418      3.366718
  C      -8.562890     -0.690066      2.031358
  C      -8.275199      0.622328      1.653458
  C      -7.875700      1.563184      2.602779
  C      -7.731343      1.162104      3.933950
  C      -7.419787      2.134978      5.022007
  O      -8.280088      2.851176      5.512068
  N      -6.108393      2.117716      5.561972
  C      -5.932306      2.640005      6.783207
  C      -8.014617     -0.157407      4.309385
  H      -4.401852     -5.176813      8.789870
  H      -4.112322     -3.443028      9.054943
  H      -5.092988     -4.368842     10.218627
  H      -6.872935     -4.708072      8.497036
  H      -6.572123     -2.982198      8.735586
  H      -6.158188     -5.843384      6.416716
  H      -5.658293     -5.602711      3.997714
  H      -5.089093     -3.353705      3.057771
  H      -2.793451     -1.396998      5.979932
  H      -5.483306     -1.633749      6.984853
  H      -1.466324      8.164171     -0.694043
  H      -2.782823      6.987910     -0.455964
  H      -3.130843      8.728650     -0.413846
  H      -1.372104      7.225700      1.631284
  H      -1.705689      8.962130      1.658454
  H      -4.068054      9.775944      2.073801
  H      -6.195467      9.340835      3.275288
  H      -6.745940      7.031037      4.049940
  H      -2.853842      5.649219      4.980691
  H      -2.987091      5.633843      2.457934
  H     -10.962453     -2.306574      3.416684
  H     -10.488177     -1.923120      5.083861
  H     -10.537747     -3.620427      4.542678
  H      -8.638731     -3.191402      2.963700
  H      -8.164410     -2.807721      4.623115
  H      -8.883909     -1.413681      1.277958
  H      -8.372163      0.920039      0.607780
  H      -7.663156      2.594443      2.322343
  H      -6.768710      2.985801      7.405544
  H      -7.909813     -0.457544      5.355956
  N      -3.704628      1.857076      3.356315
  N      -3.714715      1.836159      2.155550
  H      -2.809156      2.073984      1.698569
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763891261363
  N      -2.462134      0.726725      6.018240
  Mo     -3.952362      2.073588      5.198492
  N      -4.661576      2.714444      7.127458
  C      -4.218243      3.400291      8.319122
  C      -3.053661      2.681816      9.008745
  N      -1.899599      2.524839      8.153003
  C      -1.214080      1.258096      8.082145
  C      -1.163081      0.686310      6.653640
  C      -1.223119      3.706475      7.680629
  C      -1.162084      3.853926      6.136997
  N      -2.430961      3.624261      5.483534
  H      -0.437464      1.234205      6.038303
  H      -0.817192     -0.360913      6.695161
  H      -0.177315      1.337968      8.464892
  H      -1.746695      0.544289      8.725043
  H      -0.826073      4.880392      5.911670
  H      -0.412006      3.172046      5.716439
  H      -1.738096      4.586496      8.089477
  H      -0.179045      3.737307      8.048750
  H      -5.054236      3.502205      9.031813
  H      -3.904216      4.423245      8.047859
  H      -3.384984      1.683589      9.324326
  H      -2.812885      3.255025      9.927500
  C      -4.855475     -4.244398      9.131540
  C      -6.121709     -3.913045      8.328349
  C      -5.837366     -3.755172      6.856680
  C      -5.875547     -4.858500      5.990818
  C      -5.594226     -4.720376      4.628638
  C      -5.272370     -3.472345      4.103920
  C      -5.213766     -2.359305      4.955886
  C      -4.930924     -1.026877      4.358930
  O      -5.157740     -0.738450      3.200168
  N      -4.346467     -0.069614      5.250265
  C      -3.155712     -0.364108      5.790600
  C      -5.492985     -2.508946      6.322712
  C      -2.389417      7.891855     -0.148865
  C      -2.127334      7.946866      1.362758
  C      -3.379623      7.714265      2.169239
  C      -4.289137      8.756694      2.401232
  C      -5.488415      8.529934      3.079541
  C      -5.804342      7.253488      3.540911
  C      -4.892963      6.206037      3.349282
  C      -5.278120      4.837052      3.815988
  O      -6.369572      4.349536      3.548102
  N      -4.349498      4.134191      4.583681
  C      -3.164281      4.603250      5.017435
  C      -3.691420      6.442311      2.664580
  C     -10.278015     -2.595503      4.236770
  C      -8.815011     -2.492887      3.783750
  C      -8.443351     -1.092587      3.365493
  C      -8.553262     -0.675727      2.032688
  C      -8.265680      0.639787      1.665601
  C      -7.871502      1.574275      2.623408
  C      -7.733777      1.164011      3.952460
  C      -7.428190      2.128879      5.049561
  O      -8.293955      2.830989      5.550176
  N      -6.114620      2.119608      5.583754
  C      -5.936369      2.639486      6.805847
  C      -8.016964     -0.158499      4.317154
  H      -4.394431     -5.174085      8.768037
  H      -4.109799     -3.440251      9.038217
  H      -5.090044     -4.371678     10.197766
  H      -6.866278     -4.710793      8.472410
  H      -6.570110     -2.984798      8.715746
  H      -6.143441     -5.839539      6.390767
  H      -5.640212     -5.591513      3.973198
  H      -5.076826     -3.338510      3.039499
  H      -2.796579     -1.389669      5.970794
  H      -5.483640     -1.629067      6.969939
  H      -1.463614      8.076319     -0.712036
  H      -2.783216      6.909265     -0.446778
  H      -3.126889      8.651353     -0.445562
  H      -1.371523      7.192914      1.634269
  H      -1.703246      8.929876      1.621939
  H      -4.055165      9.759784      2.036530
  H      -6.184489      9.353897      3.244614
  H      -6.748739      7.057725      4.050262
  H      -2.864942      5.660177      5.001503
  H      -2.999126      5.616773      2.476475
  H     -10.960126     -2.297892      3.427252
  H     -10.468868     -1.932783      5.093617
  H     -10.526812     -3.624214      4.535287
  H      -8.642611     -3.181767      2.942024
  H      -8.151332     -2.816632      4.600742
  H      -8.869755     -1.394360      1.272657
  H      -8.358415      0.944989      0.621695
  H      -7.658949      2.607806      2.351366
  H      -6.771786      2.980481      7.432110
  H      -7.917065     -0.465715      5.362125
  N      -3.725337      1.878642      3.365578
  N      -3.749348      1.870339      2.165081
  H      -2.841347      2.084443      1.701036
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763894182902
  N      -2.459610      0.719980      6.014046
  Mo     -3.946285      2.065235      5.189454
  N      -4.658180      2.712027      7.115814
  C      -4.216071      3.399143      8.307132
  C      -3.052423      2.681222      8.998967
  N      -1.896353      2.523575      8.145875
  C      -1.211257      1.256778      8.076625
  C      -1.160683      0.681490      6.648946
  C      -1.220310      3.704453      7.671323
  C      -1.156870      3.847574      6.127317
  N      -2.424722      3.616075      5.472663
  H      -0.435259      1.228082      6.032335
  H      -0.814419     -0.365474      6.693515
  H      -0.174206      1.337424      8.458266
  H      -1.743341      0.544151      8.721241
  H      -0.820495      4.873444      5.899860
  H      -0.405981      3.164646      5.709967
  H      -1.736709      4.585105      8.076928
  H      -0.176846      3.737207      8.040919
  H      -5.052703      3.501974      9.018955
  H      -3.901591      4.421771      8.035191
  H      -3.384109      1.683240      9.314914
  H      -2.813115      3.255216      9.917581
  C      -4.862025     -4.241384      9.151454
  C      -6.128000     -3.909120      8.348237
  C      -5.844397     -3.756109      6.875898
  C      -5.885823     -4.861857      6.013282
  C      -5.605191     -4.728407      4.650488
  C      -5.280801     -3.482711      4.121872
  C      -5.218973     -2.367265      4.970512
  C      -4.932610     -1.037539      4.369407
  O      -5.156720     -0.752547      3.209318
  N      -4.347434     -0.077899      5.258202
  C      -3.156000     -0.371289      5.795113
  C      -5.497494     -2.512226      6.338018
  C      -2.403309      7.949577     -0.143566
  C      -2.133520      7.967622      1.367570
  C      -3.383009      7.724379      2.175311
  C      -4.293095      8.763318      2.420715
  C      -5.489564      8.528237      3.100939
  C      -5.801978      7.246868      3.551202
  C      -4.889894      6.202682      3.346225
  C      -5.271050      4.829037      3.802788
  O      -6.360522      4.339895      3.529983
  N      -4.341760      4.124718      4.568334
  C      -3.157055      4.594291      5.003742
  C      -3.691207      6.447233      2.659329
  C     -10.284874     -2.590529      4.231353
  C      -8.821439     -2.494853      3.778165
  C      -8.443957     -1.097006      3.356944
  C      -8.547162     -0.683845      2.022469
  C      -8.253536      0.629557      1.652462
  C      -7.859330      1.565445      2.608850
  C      -7.728473      1.158782      3.939737
  C      -7.422714      2.125451      5.035240
  O      -8.288499      2.828797      5.534210
  N      -6.109487      2.116868      5.570307
  C      -5.932418      2.638298      6.791939
  C      -8.018355     -0.161405      4.307446
  H      -4.403564     -5.173241      8.790253
  H      -4.114414     -3.439391      9.055294
  H      -5.096122     -4.365044     10.218207
  H      -6.874475     -4.704580      8.495103
  H      -6.573798     -2.978665      8.733328
  H      -6.155701     -5.841101      6.416294
  H      -5.653648     -5.601373      3.997664
  H      -5.085666     -3.352421      3.056937
  H      -2.796806     -1.396182      5.979102
  H      -5.485113     -1.630511      6.982661
  H      -1.479475      8.143560     -0.706775
  H      -2.802763      6.976091     -0.462993
  H      -3.138811      8.719099     -0.418566
  H      -1.381090      7.203070      1.617846
  H      -1.701960      8.941847      1.647084
  H      -4.061802      9.770237      2.064962
  H      -6.186349      9.349450      3.276405
  H      -6.744335      7.045121      4.062035
  H      -2.857175      5.651038      4.986227
  H      -2.998269      5.624686      2.460767
  H     -10.965745     -2.292609      3.420911
  H     -10.473167     -1.924558      5.086236
  H     -10.537650     -3.617388      4.532868
  H      -8.651765     -3.186206      2.937920
  H      -8.159106     -2.819506      4.595894
  H      -8.863219     -1.403690      1.263404
  H      -8.341302      0.931852      0.607280
  H      -7.641773      2.597311      2.334582
  H      -6.768486      2.981199      7.416299
  H      -7.923707     -0.465561      5.353784
  N      -3.711744      1.862075      3.359155
  N      -3.724377      1.844261      2.158422
  H      -2.817677      2.076047      1.700528
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763914679431
  N      -2.462375      0.731100      6.018095
  Mo     -3.955882      2.078505      5.203899
  N      -4.661177      2.715200      7.136040
  C      -4.215802      3.399530      8.327794
  C      -3.049288      2.680807      9.013946
  N      -1.897605      2.524946      8.154824
  C      -1.211717      1.258482      8.081250
  C      -1.162346      0.689506      6.651765
  C      -1.222125      3.707472      7.683075
  C      -1.164596      3.857855      6.139613
  N      -2.434897      3.629045      5.488490
  H      -0.437642      1.238649      6.036443
  H      -0.816420     -0.357802      6.690546
  H      -0.174629      1.337797      8.463305
  H      -1.743709      0.543500      8.723366
  H      -0.829549      4.884914      5.915544
  H      -0.415170      3.177170      5.715957
  H      -1.736326      4.586675      8.094653
  H      -0.177227      3.737676      8.048942
  H      -5.050415      3.499874      9.042323
  H      -3.902936      4.422991      8.057134
  H      -3.379617      1.682231      9.329488
  H      -2.806359      3.253245      9.932627
  C      -4.856153     -4.242233      9.127546
  C      -6.121729     -3.910558      8.323412
  C      -5.836062     -3.751939      6.852090
  C      -5.872262     -4.855073      5.985860
  C      -5.589857     -4.716275      4.623979
  C      -5.268824     -3.467749      4.099910
  C      -5.212062     -2.354935      4.952269
  C      -4.929527     -1.022128      4.356106
  O      -5.154421     -0.733372      3.197161
  N      -4.346442     -0.064830      5.249026
  C      -3.155321     -0.359512      5.788218
  C      -5.492416     -2.505233      6.318806
  C      -2.396716      7.858588     -0.157614
  C      -2.130697      7.924600      1.352872
  C      -3.381976      7.703611      2.164143
  C      -4.286423      8.751681      2.390559
  C      -5.485147      8.535208      3.073270
  C      -5.805655      7.263575      3.544647
  C      -4.899278      6.210791      3.358740
  C      -5.288942      4.846531      3.835269
  O      -6.386091      4.364958      3.579929
  N      -4.356858      4.140749      4.596162
  C      -3.170156      4.608904      5.027353
  C      -3.698229      6.436810      2.669630
  C     -10.278054     -2.592743      4.226249
  C      -8.815981     -2.492672      3.769639
  C      -8.440166     -1.091095      3.359492
  C      -8.539138     -0.668542      2.027685
  C      -8.246573      0.648041      1.668417
  C      -7.857572      1.577800      2.632980
  C      -7.731743      1.161942      3.961415
  C      -7.431523      2.120279      5.066113
  O      -8.302570      2.808877      5.576151
  N      -6.116089      2.119614      5.594926
  C      -5.936534      2.636977      6.818080
  C      -8.020517     -0.161395      4.318497
  H      -4.394463     -5.171422      8.763590
  H      -4.110692     -3.437715      9.035681
  H      -5.091749     -4.370570     10.193417
  H      -6.866441     -4.708378      8.466393
  H      -6.570505     -2.982528      8.710892
  H      -6.139490     -5.836511      6.385292
  H      -5.634385     -5.587269      3.968244
  H      -5.072451     -3.333443      3.035690
  H      -2.796525     -1.385587      5.966121
  H      -5.484455     -1.625448      6.966179
  H      -1.471599      8.035033     -0.724474
  H      -2.794989      6.875166     -0.446731
  H      -3.132034      8.618512     -0.458547
  H      -1.377436      7.169608      1.628616
  H      -1.701745      8.907793      1.603202
  H      -4.048953      9.751069      2.018008
  H      -6.177115      9.363481      3.234002
  H      -6.749704      7.075642      4.057556
  H      -2.871585      5.666089      5.014061
  H      -3.009969      5.606845      2.486359
  H     -10.961293     -2.287583      3.420502
  H     -10.464055     -1.934625      5.087696
  H     -10.529784     -3.622351      4.519147
  H      -8.648619     -3.176659      2.922933
  H      -8.151083     -2.824111      4.582593
  H      -8.850857     -1.383502      1.262243
  H      -8.331008      0.957875      0.625156
  H      -7.640963      2.612013      2.366779
  H      -6.771488      2.973536      7.447321
  H      -7.929692     -0.472970      5.362978
  N      -3.734438      1.889552      3.369598
  N      -3.763246      1.886149      2.169176
  H      -2.855942      2.098009      1.702671
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763918567305
  N      -2.466271      0.739802      6.025869
  Mo     -3.965435      2.089643      5.219308
  N      -4.664736      2.718985      7.155896
  C      -4.217024      3.403224      8.346870
  C      -3.048306      2.684927      9.029557
  N      -1.901368      2.527686      8.164497
  C      -1.215728      1.260771      8.090414
  C      -1.166105      0.695039      6.660542
  C      -1.224514      3.710179      7.693866
  C      -1.171996      3.865255      6.150808
  N      -2.444692      3.639690      5.503093
  H      -0.440676      1.244713      6.046371
  H      -0.821631     -0.352855      6.696244
  H      -0.179023      1.338409      8.474179
  H      -1.749279      0.545332      8.730777
  H      -0.836628      4.892578      5.928385
  H      -0.424989      3.184883      5.722311
  H      -1.735399      4.589342      8.109768
  H      -0.178339      3.737116      8.056493
  H      -5.050255      3.503094      9.063043
  H      -3.905197      4.426805      8.075400
  H      -3.377937      1.686796      9.347285
  H      -2.801308      3.258053      9.946756
  C      -4.843234     -4.243706      9.104778
  C      -6.110092     -3.914476      8.301650
  C      -5.824817     -3.749969      6.830869
  C      -5.856474     -4.850356      5.961005
  C      -5.574119     -4.705947      4.599695
  C      -5.257701     -3.454465      4.079825
  C      -5.205424     -2.344262      4.935850
  C      -4.927879     -1.008187      4.344260
  O      -5.156120     -0.715852      3.186815
  N      -4.345767     -0.053216      5.239891
  C      -3.155933     -0.349604      5.784782
  C      -5.485818     -2.500172      6.301773
  C      -2.394431      7.776177     -0.171970
  C      -2.128699      7.880041      1.336467
  C      -3.380683      7.680397      2.152060
  C      -4.278229      8.737521      2.363025
  C      -5.478317      8.539182      3.049098
  C      -5.807171      7.276888      3.539295
  C      -4.907647      6.215602      3.369007
  C      -5.305416      4.860504      3.864220
  O      -6.409359      4.386054      3.625268
  N      -4.370500      4.153561      4.621018
  C      -3.182123      4.620607      5.047141
  C      -3.705226      6.423499      2.676560
  C     -10.270173     -2.593624      4.219771
  C      -8.811329     -2.487408      3.754338
  C      -8.438800     -1.081134      3.357462
  C      -8.534954     -0.646815      2.029294
  C      -8.243605      0.673410      1.682508
  C      -7.858259      1.595014      2.656306
  C      -7.736440      1.167718      3.981523
  C      -7.440107      2.116710      5.095294
  O      -8.314881      2.792562      5.615920
  N      -6.122626      2.121920      5.618667
  C      -5.940967      2.636757      6.842730
  C      -8.024204     -0.159058      4.326101
  H      -4.377874     -5.169874      8.737805
  H      -4.100973     -3.435942      9.015591
  H      -5.078355     -4.376456     10.170210
  H      -6.851595     -4.715743      8.441993
  H      -6.562636     -2.989517      8.692065
  H      -6.120005     -5.834147      6.357084
  H      -5.615021     -5.574940      3.941077
  H      -5.061360     -3.316119      3.016123
  H      -2.798825     -1.376920      5.958536
  H      -5.481666     -1.622579      6.952168
  H      -1.468910      7.936348     -0.742974
  H      -2.794569      6.786425     -0.435892
  H      -3.128417      8.529472     -0.492205
  H      -1.376377      7.131291      1.631281
  H      -1.698771      8.868666      1.562338
  H      -4.034366      9.729743      1.975722
  H      -6.164589      9.374420      3.197722
  H      -6.752155      7.102558      4.055222
  H      -2.884293      5.678027      5.035861
  H      -3.022779      5.586079      2.506096
  H     -10.959079     -2.280453      3.421974
  H     -10.450973     -1.944972      5.089468
  H     -10.519048     -3.626517      4.503366
  H      -8.649212     -3.161820      2.898985
  H      -8.140636     -2.827325      4.558997
  H      -8.843249     -1.355491      1.256675
  H      -8.325815      0.992443      0.641847
  H      -7.642092      2.631838      2.400007
  H      -6.774969      2.968828      7.475576
  H      -7.936393     -0.479305      5.368155
  N      -3.755335      1.912063      3.381335
  N      -3.799080      1.921250      2.181639
  H      -2.890490      2.107647      1.706577
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763969681005
  N      -2.462886      0.736472      6.017935
  Mo     -3.960486      2.083807      5.212657
  N      -4.656668      2.715169      7.150745
  C      -4.205850      3.397071      8.341784
  C      -3.035561      2.678031      9.021386
  N      -1.888566      2.523585      8.155904
  C      -1.202844      1.257259      8.076656
  C      -1.159718      0.692704      6.645565
  C      -1.215602      3.707295      7.683135
  C      -1.165208      3.860889      6.139721
  N      -2.438608      3.633175      5.493781
  H      -0.437878      1.243561      6.028415
  H      -0.814033     -0.354868      6.678989
  H      -0.164411      1.335304      8.455416
  H      -1.732761      0.540730      8.718801
  H      -0.831961      4.888739      5.916619
  H      -0.417134      3.182003      5.710891
  H      -1.728619      4.585345      8.098607
  H      -0.169037      3.737291      8.044296
  H      -5.037206      3.495490      9.060371
  H      -3.894719      4.421042      8.071135
  H      -3.364104      1.679117      9.337777
  H      -2.788320      3.249676      9.939432
  C      -4.856402     -4.232784      9.135884
  C      -6.120969     -3.899222      8.330814
  C      -5.834539     -3.744312      6.859323
  C      -5.869096     -4.849958      5.996100
  C      -5.586486     -4.714633      4.633931
  C      -5.266538     -3.467193      4.106561
  C      -5.211077     -2.352090      4.955890
  C      -4.928259     -1.020940      4.356443
  O      -5.148703     -0.735451      3.196149
  N      -4.347701     -0.060503      5.249588
  C      -3.155085     -0.354293      5.785993
  C      -5.491990     -2.498842      6.322732
  C      -2.427545      7.816724     -0.177152
  C      -2.145208      7.884824      1.330223
  C      -3.390835      7.684059      2.155367
  C      -4.283921      8.742860      2.377630
  C      -5.478348      8.545324      3.073469
  C      -5.806078      7.282111      3.562324
  C      -4.910802      6.219175      3.380972
  C      -5.307948      4.863332      3.874905
  O      -6.417119      4.395263      3.647300
  N      -4.367641      4.149532      4.618139
  C      -3.177860      4.615180      5.043143
  C      -3.713820      6.426366      2.678666
  C     -10.287801     -2.584884      4.169622
  C      -8.820661     -2.489750      3.728459
  C      -8.431243     -1.086275      3.338062
  C      -8.501635     -0.650653      2.008748
  C      -8.194660      0.667601      1.668315
  C      -7.818216      1.585835      2.648984
  C      -7.722477      1.156937      3.975607
  C      -7.434863      2.099610      5.098031
  O      -8.317328      2.757889      5.627723
  N      -6.116107      2.117329      5.616397
  C      -5.933382      2.630127      6.841394
  C      -8.026993     -0.167700      4.314340
  H      -4.396208     -5.162924      8.772437
  H      -4.109515     -3.429512      9.044131
  H      -5.092973     -4.360262     10.201649
  H      -6.868085     -4.694585      8.475118
  H      -6.567249     -2.969200      8.716406
  H      -6.135322     -5.830618      6.398169
  H      -5.629959     -5.587483      3.980574
  H      -5.069940     -3.335759      3.041983
  H      -2.793730     -1.380042      5.960789
  H      -5.484950     -1.617008      6.967320
  H      -1.506233      7.980394     -0.753985
  H      -2.840381      6.837162     -0.458843
  H      -3.156864      8.584328     -0.473229
  H      -1.399501      7.120769      1.601545
  H      -1.700236      8.863037      1.572191
  H      -4.040986      9.735750      1.991392
  H      -6.161236      9.381744      3.230857
  H      -6.747242      7.108642      4.085487
  H      -2.880544      5.672773      5.035053
  H      -3.034718      5.588015      2.499584
  H     -10.960834     -2.266081      3.360560
  H     -10.478042     -1.935061      5.036440
  H     -10.549366     -3.615923      4.448545
  H      -8.649918     -3.165364      2.875709
  H      -8.165676     -2.834686      4.543961
  H      -8.801907     -1.356530      1.230410
  H      -8.257394      0.988243      0.626747
  H      -7.590220      2.621104      2.396620
  H      -6.766939      2.958517      7.476686
  H      -7.959810     -0.489673      5.357426
  N      -3.755714      1.903590      3.375354
  N      -3.801890      1.907125      2.175408
  H      -2.899164      2.114357      1.697862
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.763995807660
  N      -2.462050      0.743122      6.019212
  Mo     -3.965411      2.092225      5.221104
  N      -4.657048      2.718373      7.162891
  C      -4.204186      3.399243      8.353743
  C      -3.032075      2.679815      9.029823
  N      -1.888887      2.524498      8.159600
  C      -1.203163      1.257928      8.079635
  C      -1.159005      0.696792      6.647790
  C      -1.215031      3.708379      7.688083
  C      -1.168684      3.866137      6.145012
  N      -2.444010      3.640867      5.501904
  H      -0.436472      1.248683      6.032287
  H      -0.814258     -0.351179      6.678302
  H      -0.165277      1.334618      8.460377
  H      -1.734677      0.540626      8.719608
  H      -0.835685      4.894462      5.923736
  H      -0.422236      3.188080      5.712033
  H      -1.725586      4.586163      8.107202
  H      -0.167445      3.735644      8.046563
  H      -5.034174      3.496384      9.074077
  H      -3.894161      4.423589      8.083239
  H      -3.360297      1.681197      9.347507
  H      -2.781245      3.251427      9.946942
  C      -4.868297     -4.230461      9.121004
  C      -6.129165     -3.896089      8.310423
  C      -5.835568     -3.738585      6.840699
  C      -5.863334     -4.843194      5.975852
  C      -5.574512     -4.705419      4.615242
  C      -5.255041     -3.456485      4.091093
  C      -5.205936     -2.342543      4.942293
  C      -4.923371     -1.009934      4.346186
  O      -5.140320     -0.722592      3.185840
  N      -4.345264     -0.050927      5.243182
  C      -3.153160     -0.346451      5.781244
  C      -5.493056     -2.491711      6.307519
  C      -2.436100      7.767904     -0.189485
  C      -2.149572      7.853954      1.316187
  C      -3.393957      7.669334      2.146911
  C      -4.280788      8.735281      2.359853
  C      -5.474497      8.551881      3.060887
  C      -5.807778      7.295952      3.564381
  C      -4.918626      6.226263      3.392691
  C      -5.321433      4.877737      3.901589
  O      -6.438084      4.418500      3.692801
  N      -4.376887      4.160177      4.635822
  C      -3.185242      4.624271      5.057586
  C      -3.722382      6.419325      2.684996
  C     -10.281713     -2.578485      4.184619
  C      -8.821919     -2.492622      3.717863
  C      -8.425648     -1.088838      3.335469
  C      -8.480555     -0.648034      2.007321
  C      -8.165899      0.670637      1.675305
  C      -7.796607      1.584051      2.663257
  C      -7.717922      1.150025      3.989263
  C      -7.438729      2.085026      5.120840
  O      -8.328853      2.722816      5.662476
  N      -6.118112      2.117249      5.632208
  C      -5.934314      2.627837      6.858212
  C      -8.030244     -0.174762      4.319712
  H      -4.405777     -5.159593      8.757935
  H      -4.121504     -3.426456      9.034432
  H      -5.110007     -4.360179     10.185345
  H      -6.876669     -4.691999      8.449658
  H      -6.577716     -2.966937      8.695465
  H      -6.129335     -5.824971      6.375349
  H      -5.612964     -5.577459      3.960485
  H      -5.054024     -3.323019      3.027570
  H      -2.795947     -1.374068      5.953502
  H      -5.491083     -1.610613      6.953170
  H      -1.515414      7.919265     -0.770672
  H      -2.854763      6.786966     -0.457460
  H      -3.162180      8.535416     -0.493649
  H      -1.406706      7.089939      1.595395
  H      -1.699376      8.833042      1.544516
  H      -4.033553      9.722615      1.962234
  H      -6.152342      9.393751      3.210871
  H      -6.748473      7.133116      4.091744
  H      -2.888631      5.682084      5.053338
  H      -3.048333      5.575336      2.513576
  H     -10.966028     -2.245105      3.391043
  H     -10.449997     -1.935649      5.061136
  H     -10.548046     -3.609760      4.458098
  H      -8.672977     -3.160408      2.854984
  H      -8.155698     -2.852474      4.517820
  H      -8.774795     -1.350051      1.223229
  H      -8.217026      0.995552      0.634409
  H      -7.562762      2.619586      2.417308
  H      -6.767549      2.949762      7.497178
  H      -7.975758     -0.500455      5.362394
  N      -3.766338      1.921468      3.381982
  N      -3.816228      1.933914      2.182364
  H      -2.912322      2.133544      1.703693
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.764071129888
  N      -2.458156      0.746801      6.011891
  Mo     -3.962576      2.093669      5.220727
  N      -4.649453      2.715473      7.166786
  C      -4.192512      3.390703      8.359135
  C      -3.017356      2.669502      9.028581
  N      -1.874971      2.520642      8.156258
  C      -1.187855      1.255553      8.066416
  C      -1.151234      0.700525      6.631545
  C      -1.206888      3.707951      7.685406
  C      -1.164665      3.869040      6.142418
  N      -2.441190      3.642036      5.501760
  H      -0.433567      1.256359      6.014075
  H      -0.804411     -0.346946      6.655502
  H      -0.148026      1.332573      8.441551
  H      -1.714434      0.534592      8.706346
  H      -0.835556      4.899081      5.923385
  H      -0.416618      3.195008      5.706091
  H      -1.720128      4.582722      8.107367
  H      -0.158507      3.738263      8.041212
  H      -5.019761      3.483348      9.083248
  H      -3.884451      4.416485      8.092037
  H      -3.343319      1.668908      9.342357
  H      -2.765859      3.237146      9.947987
  C      -4.880807     -4.219963      9.141032
  C      -6.138671     -3.880626      8.327693
  C      -5.842160     -3.729963      6.857995
  C      -5.869921     -4.838541      5.998009
  C      -5.579396     -4.707252      4.637154
  C      -5.257575     -3.461034      4.107985
  C      -5.207952     -2.343586      4.954360
  C      -4.920325     -1.014936      4.352868
  O      -5.126248     -0.733074      3.189685
  N      -4.346176     -0.051263      5.250596
  C      -3.150284     -0.344265      5.778769
  C      -5.497372     -2.486105      6.319791
  C      -2.471484      7.762409     -0.202740
  C      -2.168006      7.836709      1.300156
  C      -3.405336      7.662742      2.143725
  C      -4.284643      8.734706      2.358618
  C      -5.472477      8.561928      3.072072
  C      -5.807609      7.310699      3.586008
  C      -4.925697      6.235322      3.412810
  C      -5.331196      4.891472      3.931864
  O      -6.457070      4.444246      3.746700
  N      -4.379664      4.165422      4.648063
  C      -3.186186      4.627437      5.067420
  C      -3.735031      6.417899      2.692704
  C     -10.303688     -2.565261      4.128519
  C      -8.834738     -2.493614      3.688823
  C      -8.417474     -1.093203      3.317166
  C      -8.441059     -0.648527      1.989504
  C      -8.107373      0.668063      1.668543
  C      -7.748833      1.575417      2.666422
  C      -7.702517      1.137150      3.992228
  C      -7.434827      2.061003      5.137194
  O      -8.335384      2.669600      5.694401
  N      -6.112445      2.113148      5.639982
  C      -5.927363      2.618883      6.868182
  C      -8.034992     -0.185360      4.312134
  H      -4.422101     -5.151736      8.779864
  H      -4.130090     -3.419417      9.054722
  H      -5.125227     -4.347126     10.205073
  H      -6.891546     -4.671249      8.468593
  H      -6.581858     -2.947387      8.709079
  H      -6.137604     -5.818214      6.401626
  H      -5.618336     -5.582138      3.986196
  H      -5.055104     -3.332352      3.044069
  H      -2.787137     -1.370420      5.947994
  H      -5.494669     -1.601673      6.960846
  H      -1.555372      7.907701     -0.792693
  H      -2.903236      6.787546     -0.472035
  H      -3.192529      8.539343     -0.494788
  H      -1.431517      7.062382      1.567645
  H      -1.703353      8.809028      1.528737
  H      -4.036126      9.718343      1.952635
  H      -6.144362      9.408326      3.223516
  H      -6.744389      7.155978      4.122670
  H      -2.891350      5.685747      5.070139
  H      -3.066805      5.569523      2.520164
  H     -10.969507     -2.221966      3.323475
  H     -10.481219     -1.923285      5.003864
  H     -10.586110     -3.594472      4.393593
  H      -8.677528     -3.161042      2.827102
  H      -8.186612     -2.861792      4.499865
  H      -8.725702     -1.345501      1.197387
  H      -8.134977      0.996984      0.627953
  H      -7.500724      2.609345      2.427787
  H      -6.760143      2.931989      7.512017
  H      -8.005614     -0.515096      5.354611
  N      -3.773548      1.928179      3.381124
  N      -3.831544      1.941568      2.181532
  H      -2.934856      2.160086      1.697572
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.764104768040
  N      -2.457873      0.756918      6.014914
  Mo     -3.968402      2.105737      5.233144
  N      -4.649030      2.719445      7.184476
  C      -4.189049      3.392340      8.377000
  C      -3.011557      2.670236      9.041497
  N      -1.873662      2.521574      8.163464
  C      -1.186494      1.256359      8.070490
  C      -1.150350      0.707061      6.634107
  C      -1.205261      3.709726      7.694748
  C      -1.168351      3.876916      6.152369
  N      -2.447265      3.652982      5.515079
  H      -0.432664      1.264812      6.018279
  H      -0.804608     -0.340885      6.652871
  H      -0.146884      1.331492      8.446875
  H      -1.714059      0.533701      8.707721
  H      -0.839940      4.907818      5.936338
  H      -0.422043      3.204643      5.710368
  H      -1.715939      4.583566      8.121793
  H      -0.155587      3.737142      8.047074
  H      -5.014450      3.483039      9.103456
  H      -3.882211      4.418690      8.110699
  H      -3.336906      1.669608      9.355859
  H      -2.756063      3.237030      9.960367
  C      -4.889973     -4.218380      9.121217
  C      -6.143984     -3.877401      8.302550
  C      -5.839856     -3.723190      6.834879
  C      -5.859144     -4.830422      5.972814
  C      -5.561815     -4.695773      4.613772
  C      -5.241370     -3.447478      4.088589
  C      -5.199776     -2.331615      4.937263
  C      -4.913066     -1.001203      4.339618
  O      -5.114417     -0.717452      3.176304
  N      -4.342834     -0.038597      5.242000
  C      -3.147802     -0.333064      5.772816
  C      -5.496202     -2.477347      6.300785
  C      -2.481991      7.688153     -0.218589
  C      -2.174265      7.793646      1.281572
  C      -3.409911      7.641544      2.131770
  C      -4.282537      8.722007      2.330828
  C      -5.469445      8.568301      3.050314
  C      -5.810454      7.327918      3.586035
  C      -4.935111      6.244658      3.429019
  C      -5.347110      4.911447      3.969578
  O      -6.481642      4.476161      3.809570
  N      -4.390837      4.180666      4.674615
  C      -3.195007      4.640438      5.090126
  C      -3.745294      6.408244      2.702805
  C     -10.303021     -2.556590      4.129803
  C      -8.837928     -2.492703      3.676218
  C      -8.412101     -1.092137      3.315415
  C      -8.418670     -0.640243      1.990201
  C      -8.076024      0.676781      1.680755
  C      -7.724936      1.577361      2.687635
  C      -7.697124      1.131726      4.011340
  C      -7.437995      2.044672      5.167832
  O      -8.346092      2.627690      5.739585
  N      -6.114055      2.113399      5.662465
  C      -5.927569      2.616022      6.892040
  C      -8.038651     -0.191008      4.319899
  H      -4.428809     -5.148680      8.759369
  H      -4.139444     -3.416874      9.041145
  H      -5.139748     -4.349052     10.183591
  H      -6.897500     -4.668491      8.437699
  H      -6.589267     -2.945187      8.684000
  H      -6.125728     -5.811694      6.373297
  H      -5.594464     -5.569599      3.961033
  H      -5.033894     -3.316088      3.025908
  H      -2.786819     -1.360577      5.938366
  H      -5.499932     -1.593821      6.943114
  H      -1.566901      7.817539     -0.813834
  H      -2.917856      6.709279     -0.465832
  H      -3.201133      8.461180     -0.525341
  H      -1.439491      7.022847      1.563720
  H      -1.705868      8.769068      1.488128
  H      -4.029525      9.697262      1.907707
  H      -6.135808      9.421178      3.189342
  H      -6.746676      7.187424      4.127501
  H      -2.901270      5.699020      5.098915
  H      -3.082537      5.553096      2.543199
  H     -10.973708     -2.199262      3.334956
  H     -10.466493     -1.922270      5.013442
  H     -10.591582     -3.586080      4.387094
  H      -8.695006     -3.152097      2.805906
  H      -8.184871     -2.874926      4.476869
  H      -8.696930     -1.331706      1.191025
  H      -8.090773      1.011868      0.641838
  H      -7.470164      2.611615      2.457403
  H      -6.759728      2.920721      7.540626
  H      -8.023229     -0.526641      5.360815
  N      -3.791793      1.953818      3.390522
  N      -3.863309      1.980303      2.192024
  H      -2.967355      2.184968      1.700478
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.764138386685
  N      -2.454167      0.754407      6.017658
  Mo     -3.965006      2.103028      5.231893
  N      -4.646033      2.722762      7.181861
  C      -4.186812      3.399490      8.372457
  C      -3.010447      2.678426      9.040428
  N      -1.873901      2.522491      8.161873
  C      -1.188704      1.255419      8.075785
  C      -1.148521      0.702890      6.641122
  C      -1.201524      3.707331      7.690199
  C      -1.162990      3.870057      6.147463
  N      -2.442216      3.647866      5.510001
  H      -0.427639      1.257750      6.026388
  H      -0.805422     -0.345879      6.662800
  H      -0.150547      1.329070      8.456649
  H      -1.720919      0.535796      8.712597
  H      -0.832006      4.899610      5.928988
  H      -0.418196      3.194873      5.707415
  H      -1.710263      4.583842      8.114126
  H      -0.152062      3.732807      8.043375
  H      -5.012962      3.493478      9.097638
  H      -3.878799      4.424550      8.102524
  H      -3.338008      1.680304      9.360434
  H      -2.752997      3.249487      9.956115
  C      -4.907185     -4.212416      9.129522
  C      -6.156337     -3.869984      8.303993
  C      -5.843864     -3.720183      6.837667
  C      -5.855613     -4.830611      5.979460
  C      -5.550236     -4.700307      4.621768
  C      -5.228741     -3.453291      4.094212
  C      -5.194122     -2.334503      4.939126
  C      -4.903728     -1.006816      4.337726
  O      -5.095548     -0.728681      3.171690
  N      -4.337784     -0.040232      5.239816
  C      -3.145013     -0.334819      5.775976
  C      -5.499257     -2.475582      6.301200
  C      -2.515903      7.723936     -0.233370
  C      -2.188677      7.785918      1.265043
  C      -3.416706      7.638222      2.127056
  C      -4.281121      8.723549      2.336352
  C      -5.461266      8.575878      3.067872
  C      -5.803555      7.336859      3.606154
  C      -4.935975      6.248935      3.439549
  C      -5.349250      4.918066      3.985061
  O      -6.490667      4.493444      3.845868
  N      -4.387130      4.179247      4.673441
  C      -3.189764      4.636656      5.087650
  C      -3.752938      6.406430      2.700627
  C     -10.317964     -2.534667      4.139766
  C      -8.861911     -2.496399      3.655163
  C      -8.414038     -1.101803      3.299192
  C      -8.390728     -0.650474      1.974395
  C      -8.025180      0.661973      1.671550
  C      -7.679493      1.558077      2.684574
  C      -7.684058      1.112519      4.008543
  C      -7.432810      2.017461      5.173995
  O      -8.348640      2.574691      5.758745
  N      -6.108339      2.106383      5.662027
  C      -5.924131      2.612842      6.890797
  C      -8.049195     -0.204943      4.310516
  H      -4.446429     -5.144426      8.771559
  H      -4.154397     -3.412622      9.051594
  H      -5.162567     -4.340589     10.190874
  H      -6.912831     -4.658726      8.437336
  H      -6.600964     -2.935647      8.680974
  H      -6.122753     -5.810976      6.381850
  H      -5.577188     -5.576521      3.971955
  H      -5.015057     -3.324991      3.032286
  H      -2.789264     -1.363267      5.947083
  H      -5.507669     -1.589654      6.940190
  H      -1.605587      7.851992     -0.836202
  H      -2.972572      6.759820     -0.500145
  H      -3.224121      8.517470     -0.511961
  H      -1.466404      6.994125      1.519811
  H      -1.698092      8.746568      1.489163
  H      -4.027024      9.697881      1.911682
  H      -6.121434      9.432308      3.214527
  H      -6.735003      7.201232      4.157017
  H      -2.895366      5.695019      5.099045
  H      -3.096696      5.547747      2.533335
  H     -10.997991     -2.157220      3.362324
  H     -10.449519     -1.904453      5.031647
  H     -10.621704     -3.560221      4.395329
  H      -8.751282     -3.149486      2.775515
  H      -8.199857     -2.899877      4.437844
  H      -8.663638     -1.338448      1.170381
  H      -8.017636      0.997354      0.632610
  H      -7.406897      2.588818      2.459299
  H      -6.757753      2.913570      7.539285
  H      -8.057818     -0.540043      5.351721
  N      -3.789447      1.950107      3.389193
  N      -3.860015      1.976515      2.190764
  H      -2.962287      2.175730      1.700052
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.764394309203
  N      -2.445816      0.760033      6.002741
  Mo     -3.959351      2.109612      5.227530
  N      -4.631452      2.723632      7.183719
  C      -4.167780      3.399641      8.372880
  C      -2.986465      2.678802      9.033077
  N      -1.854206      2.523226      8.148782
  C      -1.170300      1.255522      8.056378
  C      -1.137744      0.705656      6.620095
  C      -1.183120      3.707875      7.675629
  C      -1.151328      3.871713      6.133272
  N      -2.433368      3.651897      5.500824
  H      -0.418372      1.260170      6.003321
  H      -0.796409     -0.343898      6.638474
  H      -0.130307      1.327691      8.432359
  H      -1.699760      0.534940      8.694364
  H      -0.820282      4.901288      5.914878
  H      -0.409129      3.196622      5.688852
  H      -1.689580      4.584395      8.102225
  H      -0.132265      3.732583      8.024562
  H      -4.990334      3.491641      9.102345
  H      -3.863001      4.425679      8.102904
  H      -3.311496      1.680196      9.354085
  H      -2.724424      3.249203      9.947843
  C      -4.960335     -4.170098      9.133947
  C      -6.203871     -3.829689      8.299380
  C      -5.880305     -3.691845      6.834429
  C      -5.882198     -4.809533      5.985445
  C      -5.559322     -4.690881      4.630735
  C      -5.227829     -3.448854      4.097494
  C      -5.203552     -2.323294      4.933411
  C      -4.893129     -1.003739      4.326169
  O      -5.057443     -0.735108      3.153906
  N      -4.330760     -0.035111      5.228861
  C      -3.137185     -0.329452      5.760808
  C      -5.529427     -2.451858      6.291747
  C      -2.536033      7.733974     -0.231980
  C      -2.200451      7.780866      1.265057
  C      -3.425763      7.641601      2.132595
  C      -4.288144      8.730304      2.334181
  C      -5.464316      8.592575      3.073671
  C      -5.805769      7.359765      3.626449
  C      -4.941274      6.268573      3.466728
  C      -5.357263      4.944467      4.026122
  O      -6.508237      4.536598      3.916810
  N      -4.386448      4.191176      4.685889
  C      -3.184921      4.643801      5.093662
  C      -3.761160      6.416526      2.720441
  C     -10.338068     -2.544705      4.106845
  C      -8.874316     -2.527310      3.644769
  C      -8.400190     -1.139380      3.299204
  C      -8.335834     -0.689176      1.975883
  C      -7.943702      0.618075      1.684291
  C      -7.609600      1.509035      2.706836
  C      -7.661648      1.064086      4.029616
  C      -7.425238      1.954916      5.210343
  O      -8.352891      2.446055      5.833808
  N      -6.099111      2.087744      5.677423
  C      -5.910696      2.599743      6.903549
  C      -8.054430     -0.247148      4.320196
  H      -4.500553     -5.106069      8.785292
  H      -4.204557     -3.373011      9.053671
  H      -5.221626     -4.289749     10.194804
  H      -6.964113     -4.614753      8.434542
  H      -6.647047     -2.890805      8.666515
  H      -6.154101     -5.786467      6.392821
  H      -5.577668     -5.572589      3.988198
  H      -4.995981     -3.330086      3.038275
  H      -2.779634     -1.357711      5.929072
  H      -5.543308     -1.560684      6.923060
  H      -1.627658      7.856366     -0.838797
  H      -3.005165      6.777192     -0.502814
  H      -3.236779      8.537332     -0.500900
  H      -1.486499      6.978827      1.510635
  H      -1.697959      8.734042      1.494308
  H      -4.034855      9.699691      1.897951
  H      -6.122034      9.451676      3.215088
  H      -6.734567      7.231195      4.183229
  H      -2.890393      5.702003      5.113331
  H      -3.107055      5.555289      2.558881
  H     -11.000404     -2.157114      3.319178
  H     -10.474755     -1.913587      4.997206
  H     -10.660493     -3.565927      4.356586
  H      -8.760291     -3.179923      2.765296
  H      -8.231349     -2.943041      4.436914
  H      -8.596908     -1.373296      1.164783
  H      -7.904088      0.954114      0.646292
  H      -7.317202      2.535654      2.488525
  H      -6.742730      2.882612      7.561872
  H      -8.093826     -0.583839      5.360386
  N      -3.807639      1.966493      3.381960
  N      -3.901622      2.001497      2.185252
  H      -3.014257      2.208166      1.679183
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.764678928781
  N      -2.409385      0.748538      5.992860
  Mo     -3.931636      2.093295      5.229571
  N      -4.595689      2.704150      7.189845
  C      -4.129779      3.385248      8.375264
  C      -2.940437      2.669922      9.026829
  N      -1.812233      2.518514      8.136426
  C      -1.124317      1.253102      8.040457
  C      -1.099691      0.698752      6.604723
  C      -1.146960      3.703804      7.658315
  C      -1.123542      3.863902      6.116043
  N      -2.407313      3.640937      5.489672
  H      -0.382305      1.250834      5.983374
  H      -0.757304     -0.350746      6.627400
  H      -0.081630      1.330518      8.407394
  H      -1.644983      0.531392      8.684258
  H      -0.794249      4.893298      5.893759
  H      -0.383334      3.188305      5.669078
  H      -1.653151      4.580398      8.085273
  H      -0.094872      3.732854      8.002868
  H      -4.948607      3.477596      9.108684
  H      -3.830621      4.412403      8.102615
  H      -3.257550      1.669245      9.349123
  H      -2.675126      3.241453      9.939821
  C      -5.032669     -4.091578      9.159100
  C      -6.269598     -3.774374      8.306492
  C      -5.925974     -3.662478      6.844341
  C      -5.910857     -4.794379      6.014688
  C      -5.552948     -4.699500      4.666944
  C      -5.200508     -3.468102      4.122462
  C      -5.196261     -2.328604      4.939795
  C      -4.849913     -1.023562      4.324556
  O      -4.971709     -0.770480      3.143014
  N      -4.290618     -0.055546      5.225133
  C      -3.096019     -0.344958      5.752452
  C      -5.560749     -2.432447      6.289654
  C      -2.613454      7.751981     -0.229965
  C      -2.261967      7.806764      1.263122
  C      -3.476674      7.651070      2.143400
  C      -4.353505      8.727658      2.349417
  C      -5.516771      8.577293      3.106110
  C      -5.832772      7.342605      3.669086
  C      -4.955740      6.262658      3.502803
  C      -5.356392      4.936384      4.067960
  O      -6.513559      4.537715      3.993897
  N      -4.372495      4.176526      4.699936
  C      -3.167309      4.630757      5.095786
  C      -3.787036      6.424059      2.740435
  C     -10.429809     -2.474892      3.992071
  C      -8.938972     -2.518072      3.629110
  C      -8.393747     -1.154630      3.292871
  C      -8.250566     -0.724436      1.969524
  C      -7.793012      0.563081      1.684325
  C      -7.467242      1.451777      2.713371
  C      -7.608099      1.026147      4.035571
  C      -7.388411      1.904969      5.228572
  O      -8.322903      2.358469      5.870506
  N      -6.065886      2.067348      5.687566
  C      -5.875689      2.581572      6.911909
  C      -8.066979     -0.263831      4.318927
  H      -4.566650     -5.033706      8.836585
  H      -4.278258     -3.294040      9.065791
  H      -5.302111     -4.187731     10.220189
  H      -7.027102     -4.560786      8.448983
  H      -6.720809     -2.830470      8.649910
  H      -6.194210     -5.763737      6.431779
  H      -5.556146     -5.591947      4.039435
  H      -4.932503     -3.369369      3.070000
  H      -2.732244     -1.371507      5.916655
  H      -5.586611     -1.531431      6.905953
  H      -1.714098      7.880499     -0.848469
  H      -3.076883      6.789410     -0.488517
  H      -3.325763      8.546569     -0.493630
  H      -1.534614      7.014997      1.501807
  H      -1.772911      8.767325      1.488549
  H      -4.120612      9.697974      1.904309
  H      -6.184499      9.427580      3.252341
  H      -6.751796      7.202596      4.238678
  H      -2.875739      5.689591      5.119483
  H      -3.123737      5.571698      2.571649
  H     -11.024715     -2.083306      3.154147
  H     -10.603834     -1.821034      4.858886
  H     -10.803939     -3.478885      4.239122
  H      -8.790879     -3.190457      2.770007
  H      -8.369346     -2.943849      4.470708
  H      -8.501800     -1.407345      1.154540
  H      -7.690514      0.885359      0.646395
  H      -7.126497      2.463310      2.496273
  H      -6.706465      2.853854      7.576009
  H      -8.161362     -0.590094      5.359281
  N      -3.813239      1.957263      3.380433
  N      -3.941596      2.001984      2.187252
  H      -3.071260      2.219324      1.657330
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.765013956175
  N      -2.382967      0.740572      5.981757
  Mo     -3.906600      2.086801      5.225328
  N      -4.561789      2.695834      7.188892
  C      -4.094750      3.382296      8.370772
  C      -2.901828      2.669907      9.018692
  N      -1.777508      2.516058      8.123630
  C      -1.091022      1.249946      8.026502
  C      -1.073140      0.690604      6.591898
  C      -1.112363      3.698952      7.640857
  C      -1.093168      3.854099      6.098517
  N      -2.379273      3.633913      5.476494
  H      -0.354124      1.237312      5.967442
  H      -0.733697     -0.359740      6.620060
  H      -0.046053      1.328054      8.386792
  H      -1.607690      0.529729      8.675142
  H      -0.760397      4.881580      5.872263
  H      -0.357118      3.174206      5.651052
  H      -1.615947      4.577789      8.066745
  H      -0.059389      3.728309      7.982825
  H      -4.911688      3.476108      9.106035
  H      -3.798652      4.409822      8.095305
  H      -3.216044      1.669443      9.344428
  H      -2.632386      3.243820      9.928989
  C      -5.138407     -4.032974      9.173853
  C      -6.366213     -3.684655      8.320384
  C      -6.017291     -3.600939      6.857304
  C      -6.041091     -4.740736      6.038771
  C      -5.671560     -4.672932      4.692305
  C      -5.268889     -3.461520      4.137994
  C      -5.227129     -2.314884      4.943797
  C      -4.826487     -1.031791      4.317785
  O      -4.922470     -0.791023      3.130717
  N      -4.263511     -0.064602      5.215696
  C      -3.069474     -0.353848      5.741694
  C      -5.602992     -2.390737      6.292310
  C      -2.687088      7.791008     -0.237533
  C      -2.309472      7.833731      1.249612
  C      -3.508984      7.667958      2.149019
  C      -4.387459      8.739682      2.373534
  C      -5.536300      8.581610      3.150230
  C      -5.835757      7.343818      3.715370
  C      -4.956887      6.268302      3.530521
  C      -5.346109      4.940344      4.100282
  O      -6.507679      4.549170      4.055995
  N      -4.351797      4.172487      4.705515
  C      -3.143216      4.624711      5.093718
  C      -3.803122      6.437571      2.746937
  C     -10.364240     -2.541383      3.928808
  C      -8.865175     -2.565303      3.598277
  C      -8.330790     -1.194943      3.278787
  C      -8.178678     -0.753860      1.960573
  C      -7.725947      0.538443      1.690839
  C      -7.411579      1.419963      2.730631
  C      -7.568091      0.983681      4.047351
  C      -7.356253      1.840405      5.257891
  O      -8.292489      2.227805      5.939744
  N      -6.033584      2.051610      5.692515
  C      -5.842069      2.562469      6.917665
  C      -8.026034     -0.309441      4.314745
  H      -4.707404     -4.996015      8.864540
  H      -4.355875     -3.264626      9.065228
  H      -5.406659     -4.103458     10.237320
  H      -7.149110     -4.444165      8.473949
  H      -6.784853     -2.722038      8.652960
  H      -6.363602     -5.694512      6.463347
  H      -5.705792     -5.570665      4.073254
  H      -4.991096     -3.383277      3.086029
  H      -2.704440     -1.380570      5.902451
  H      -5.597371     -1.483386      6.899830
  H      -1.799182      7.922385     -0.871702
  H      -3.157010      6.830512     -0.492625
  H      -3.403321      8.588012     -0.482741
  H      -1.577133      7.040880      1.468425
  H      -1.819578      8.793273      1.477158
  H      -4.167347      9.712299      1.926792
  H      -6.205515      9.428209      3.310641
  H      -6.743323      7.197054      4.301362
  H      -2.851428      5.683290      5.122464
  H      -3.139644      5.588852      2.561519
  H     -10.946489     -2.158856      3.077768
  H     -10.565848     -1.889771      4.791387
  H     -10.730143     -3.550348      4.168365
  H      -8.690191     -3.232536      2.740152
  H      -8.310241     -2.987659      4.450635
  H      -8.417135     -1.432223      1.138000
  H      -7.614170      0.869864      0.656727
  H      -7.073878      2.434287      2.523261
  H      -6.671416      2.818339      7.590053
  H      -8.126000     -0.645228      5.351435
  N      -3.804123      1.957402      3.374002
  N      -3.952092      2.011779      2.183892
  H      -3.090953      2.232599      1.640521
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.765551415145
  N      -2.341557      0.737229      5.968024
  Mo     -3.868222      2.078593      5.211969
  N      -4.521601      2.683738      7.177292
  C      -4.059055      3.384477      8.352584
  C      -2.861302      2.684375      9.003564
  N      -1.738329      2.530492      8.107568
  C      -1.049662      1.266087      8.013786
  C      -1.034048      0.695793      6.582333
  C      -1.077333      3.712357      7.618170
  C      -1.058024      3.856984      6.075210
  N      -2.344606      3.633203      5.455576
  H      -0.312612      1.236626      5.955249
  H      -0.693470     -0.353593      6.623463
  H      -0.002642      1.350210      8.366882
  H      -1.559690      0.547655      8.669639
  H      -0.724288      4.882684      5.842105
  H      -0.322630      3.173485      5.632081
  H      -1.583850      4.592547      8.038382
  H      -0.024512      3.748256      7.960648
  H      -4.875929      3.476904      9.088147
  H      -3.772752      4.413364      8.070848
  H      -3.168442      1.683746      9.335554
  H      -2.592481      3.265323      9.909672
  C      -5.215776     -3.963308      9.200913
  C      -6.431335     -3.596818      8.336928
  C      -6.070426     -3.545695      6.875083
  C      -6.138225     -4.691622      6.067917
  C      -5.761771     -4.652391      4.721945
  C      -5.312300     -3.463323      4.155932
  C      -5.227426     -2.310892      4.950339
  C      -4.785826     -1.048224      4.312143
  O      -4.847619     -0.828670      3.117698
  N      -4.217979     -0.078822      5.205511
  C      -3.023280     -0.361991      5.728608
  C      -5.602792     -2.359263      6.300074
  C      -2.714148      7.830606     -0.216338
  C      -2.337374      7.886282      1.270738
  C      -3.533845      7.696494      2.169885
  C      -4.427633      8.753694      2.403055
  C      -5.573095      8.573220      3.179918
  C      -5.852499      7.327313      3.737313
  C      -4.958563      6.265312      3.542590
  C      -5.329715      4.931357      4.110821
  O      -6.486779      4.525923      4.064286
  N      -4.324027      4.163938      4.696106
  C      -3.115942      4.621045      5.079918
  C      -3.808931      6.457398      2.758842
  C     -10.393216     -2.590796      3.822092
  C      -8.880571     -2.618385      3.557962
  C      -8.330947     -1.247785      3.269061
  C      -8.166594     -0.785383      1.959219
  C      -7.703089      0.507912      1.714735
  C      -7.386444      1.368666      2.770823
  C      -7.550448      0.910983      4.079135
  C      -7.330672      1.733002      5.310523
  O      -8.259887      2.068734      6.030324
  N      -6.004516      2.009165      5.700877
  C      -5.802347      2.521916      6.922855
  C      -8.026415     -0.382290      4.321651
  H      -4.813444     -4.945576      8.913694
  H      -4.409763     -3.222098      9.076715
  H      -5.486872     -4.002669     10.265507
  H      -7.234114     -4.333269      8.499644
  H      -6.825760     -2.618062      8.651839
  H      -6.503144     -5.626783      6.499898
  H      -5.833753     -5.553509      4.110765
  H      -5.035277     -3.404886      3.102169
  H      -2.652559     -1.387694      5.884781
  H      -5.564448     -1.446216      6.898228
  H      -1.828878      7.969975     -0.852539
  H      -3.170993      6.861009     -0.462574
  H      -3.442409      8.615371     -0.466270
  H      -1.588827      7.108907      1.490671
  H      -1.869356      8.856577      1.499216
  H      -4.222556      9.732401      1.962051
  H      -6.254807      9.408761      3.346812
  H      -6.755687      7.162099      4.325360
  H      -2.828010      5.680801      5.110719
  H      -3.132378      5.620441      2.565336
  H     -10.937537     -2.207124      2.946620
  H     -10.630415     -1.939411      4.675990
  H     -10.771620     -3.599427      4.044377
  H      -8.670092     -3.282010      2.704731
  H      -8.366091     -3.046960      4.431722
  H      -8.405650     -1.447573      1.123599
  H      -7.583182      0.856832      0.687234
  H      -7.042783      2.383994      2.578547
  H      -6.625589      2.759007      7.609420
  H      -8.139000     -0.731264      5.351914
  N      -3.760520      1.954553      3.359952
  N      -3.912633      2.018533      2.171327
  H      -3.056629      2.251750      1.624768
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.766429650519
  N      -2.314596      0.727136      5.954506
  Mo     -3.847612      2.061808      5.200467
  N      -4.485293      2.674240      7.167577
  C      -4.020100      3.391200      8.331731
  C      -2.817809      2.703322      8.985468
  N      -1.702014      2.543544      8.082418
  C      -1.014203      1.279531      7.994366
  C      -1.006937      0.694421      6.568524
  C      -1.047207      3.722412      7.576730
  C      -1.035368      3.851454      6.031664
  N      -2.326603      3.623360      5.422150
  H      -0.284825      1.226511      5.934559
  H      -0.667354     -0.354405      6.624294
  H       0.036278      1.368236      8.336359
  H      -1.517431      0.566593      8.661391
  H      -0.701486      4.874276      5.786437
  H      -0.303137      3.162806      5.591575
  H      -1.554479      4.605326      7.990560
  H       0.007551      3.765540      7.913381
  H      -4.834283      3.487474      9.070066
  H      -3.740587      4.418450      8.037442
  H      -3.119871      1.705579      9.330650
  H      -2.543464      3.295188      9.882916
  C      -5.274802     -3.902054      9.254688
  C      -6.476609     -3.544596      8.366370
  C      -6.094731     -3.523922      6.909598
  C      -6.186848     -4.676689      6.115233
  C      -5.807958     -4.660962      4.769200
  C      -5.337135     -3.487548      4.189409
  C      -5.224579     -2.328819      4.972307
  C      -4.769731     -1.078131      4.320353
  O      -4.817901     -0.876756      3.121462
  N      -4.192270     -0.101283      5.205805
  C      -2.993385     -0.376602      5.720317
  C      -5.593280     -2.356073      6.324388
  C      -2.750611      7.856082     -0.183573
  C      -2.376871      7.920482      1.304078
  C      -3.571227      7.710325      2.201624
  C      -4.474067      8.756536      2.447762
  C      -5.618777      8.555532      3.221226
  C      -5.885550      7.300576      3.764128
  C      -4.981730      6.248410      3.555414
  C      -5.335998      4.908175      4.119497
  O      -6.489327      4.489977      4.080529
  N      -4.316076      4.144576      4.682970
  C      -3.107262      4.607843      5.053923
  C      -3.834337      6.461295      2.775539
  C     -10.433413     -2.573035      3.695263
  C      -8.909206     -2.624942      3.508975
  C      -8.326664     -1.262090      3.247279
  C      -8.120553     -0.789933      1.945262
  C      -7.630615      0.497775      1.723551
  C      -7.322169      1.342541      2.793027
  C      -7.518344      0.876558      4.093853
  C      -7.297432      1.673149      5.337744
  O      -8.218353      1.923264      6.104268
  N      -5.971496      1.996202      5.701778
  C      -5.765611      2.495156      6.928118
  C      -8.030386     -0.410436      4.314322
  H      -4.878942     -4.894942      8.995649
  H      -4.459785     -3.172478      9.122287
  H      -5.558204     -3.913318     10.317032
  H      -7.286664     -4.272110      8.530337
  H      -6.868709     -2.557314      8.657017
  H      -6.577447     -5.597665      6.555650
  H      -5.902409     -5.566372      4.167082
  H      -5.066768     -3.443907      3.133086
  H      -2.617844     -1.401534      5.872327
  H      -5.536635     -1.436827      6.911955
  H      -1.866178      8.002485     -0.819530
  H      -3.196082      6.879584     -0.425661
  H      -3.487736      8.631448     -0.437872
  H      -1.615573      7.155530      1.524739
  H      -1.925900      8.898771      1.534300
  H      -4.277374      9.742478      2.018736
  H      -6.308728      9.382627      3.397572
  H      -6.785894      7.118814      4.352050
  H      -2.823272      5.669177      5.080137
  H      -3.147192      5.634306      2.573594
  H     -10.927136     -2.185286      2.791989
  H     -10.702064     -1.913881      4.534073
  H     -10.838393     -3.574969      3.901744
  H      -8.666010     -3.293673      2.668151
  H      -8.445152     -3.058125      4.408694
  H      -8.349958     -1.440338      1.097539
  H      -7.482099      0.854471      0.702398
  H      -6.955470      2.352707      2.613598
  H      -6.584241      2.728327      7.621474
  H      -8.183710     -0.757481      5.338639
  N      -3.734411      1.938203      3.348339
  N      -3.887591      2.010478      2.160563
  H      -3.034560      2.250546      1.611847
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.767528177355
  N      -2.287144      0.717880      5.941218
  Mo     -3.830052      2.044449      5.192418
  N      -4.443731      2.666123      7.162161
  C      -3.971100      3.401032      8.311278
  C      -2.761358      2.727970      8.966181
  N      -1.656240      2.558264      8.051583
  C      -0.972202      1.293010      7.969284
  C      -0.977142      0.692180      6.550282
  C      -1.009436      3.733173      7.524041
  C      -1.014316      3.847307      5.976564
  N      -2.313453      3.614022      5.384771
  H      -0.256674      1.214860      5.906710
  H      -0.640890     -0.357168      6.619224
  H       0.082412      1.383015      8.298468
  H      -1.469949      0.588365      8.648953
  H      -0.683179      4.867594      5.717723
  H      -0.287141      3.154632      5.535212
  H      -1.514585      4.618703      7.934113
  H       0.049258      3.782191      7.847933
  H      -4.780029      3.502819      9.055139
  H      -3.699035      4.424420      7.998913
  H      -3.058260      1.735600      9.330588
  H      -2.477775      3.334012      9.851068
  C      -5.349373     -3.809045      9.314492
  C      -6.532840     -3.482711      8.388677
  C      -6.122432     -3.497644      6.941157
  C      -6.221647     -4.662423      6.166598
  C      -5.830862     -4.675451      4.823652
  C      -5.343906     -3.517996      4.227156
  C      -5.219805     -2.347560      4.992880
  C      -4.752151     -1.108165      4.328642
  O      -4.814587     -0.907782      3.130529
  N      -4.168403     -0.123447      5.209586
  C      -2.962998     -0.389268      5.713317
  C      -5.597137     -2.347918      6.342587
  C      -2.816601      7.877079     -0.152165
  C      -2.432007      7.944482      1.332596
  C      -3.616096      7.718475      2.239267
  C      -4.516912      8.757928      2.514865
  C      -5.655711      8.538277      3.293138
  C      -5.915129      7.272394      3.813168
  C      -5.010433      6.225940      3.575478
  C      -5.349632      4.875291      4.123028
  O      -6.499462      4.446153      4.100151
  N      -4.313759      4.122093      4.672146
  C      -3.105521      4.594185      5.026091
  C      -3.871606      6.457186      2.790682
  C     -10.499279     -2.533666      3.530182
  C      -8.968077     -2.631139      3.443822
  C      -8.330395     -1.284168      3.222863
  C      -8.050034     -0.801451      1.935829
  C      -7.505387      0.470384      1.750295
  C      -7.205156      1.286049      2.841325
  C      -7.472332      0.815394      4.128172
  C      -7.252749      1.585798      5.381110
  O      -8.172563      1.804875      6.161331
  N      -5.929943      1.956497      5.719600
  C      -5.723928      2.471439      6.939259
  C      -8.048916     -0.453982      4.311330
  H      -4.945393     -4.807863      9.093416
  H      -4.533918     -3.080860      9.177072
  H      -5.654879     -3.789124     10.370560
  H      -7.344093     -4.208741      8.547699
  H      -6.936319     -2.490501      8.644815
  H      -6.628198     -5.570417      6.619319
  H      -5.928447     -5.591073      4.237749
  H      -5.063646     -3.496005      3.173366
  H      -2.580972     -1.412777      5.858777
  H      -5.531702     -1.419836      6.914852
  H      -1.937983      8.031744     -0.794231
  H      -3.253665      6.896406     -0.393189
  H      -3.562576      8.645707     -0.401199
  H      -1.659488      7.188354      1.545199
  H      -1.989413      8.927604      1.559358
  H      -4.324376      9.752750      2.105106
  H      -6.346016      9.360070      3.491406
  H      -6.809696      7.076213      4.405492
  H      -2.827821      5.657574      5.043699
  H      -3.183487      5.636591      2.566607
  H     -10.921139     -2.131774      2.597483
  H     -10.799960     -1.865266      4.350571
  H     -10.946963     -3.522459      3.709065
  H      -8.690862     -3.308100      2.620191
  H      -8.572447     -3.074222      4.372775
  H      -8.263312     -1.433312      1.069962
  H      -7.302370      0.833307      0.740910
  H      -6.784766      2.280467      2.689455
  H      -6.538160      2.707688      7.636597
  H      -8.269322     -0.794623      5.324308
  N      -3.713818      1.918813      3.340454
  N      -3.864942      1.998930      2.152238
  H      -3.014331      2.248501      1.603905
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.768615328128
  N      -2.242380      0.703510      5.945497
  Mo     -3.794071      2.021057      5.198171
  N      -4.401873      2.651598      7.167126
  C      -3.924555      3.399206      8.305500
  C      -2.708886      2.738214      8.962560
  N      -1.607621      2.562594      8.043000
  C      -0.924379      1.297180      7.967173
  C      -0.932311      0.684293      6.553456
  C      -0.967860      3.735389      7.500532
  C      -0.983812      3.839843      5.951588
  N      -2.286331      3.600564      5.370386
  H      -0.212478      1.201477      5.904799
  H      -0.597719     -0.365318      6.632827
  H       0.131855      1.388697      8.290674
  H      -1.419967      0.598766      8.654478
  H      -0.655792      4.858911      5.684290
  H      -0.259140      3.145114      5.509895
  H      -1.473358      4.621733      7.907319
  H       0.092804      3.789728      7.816463
  H      -4.730553      3.507438      9.051852
  H      -3.655944      4.418664      7.979120
  H      -3.001118      1.750033      9.341399
  H      -2.421481      3.355435      9.837854
  C      -5.430126     -3.720754      9.350348
  C      -6.594679     -3.405431      8.397463
  C      -6.166153     -3.453662      6.956806
  C      -6.288459     -4.625406      6.197398
  C      -5.883174     -4.668187      4.859046
  C      -5.355559     -3.533958      4.253426
  C      -5.205958     -2.357403      5.006523
  C      -4.703406     -1.135729      4.337392
  O      -4.752169     -0.936993      3.139312
  N      -4.121108     -0.150811      5.220936
  C      -2.912439     -0.407292      5.719206
  C      -5.603075     -2.327660      6.349773
  C      -2.936390      7.860197     -0.162412
  C      -2.518253      7.937920      1.312560
  C      -3.677952      7.702201      2.247272
  C      -4.574760      8.735011      2.554766
  C      -5.694270      8.502221      3.357704
  C      -5.936842      7.230538      3.870544
  C      -5.032767      6.190508      3.603077
  C      -5.351373      4.832485      4.144298
  O      -6.493891      4.385707      4.135032
  N      -4.296021      4.092435      4.678654
  C      -3.089379      4.574999      5.020117
  C      -3.915504      6.434223      2.792334
  C     -10.520309     -2.504581      3.361210
  C      -8.988032     -2.615224      3.360002
  C      -8.325427     -1.270987      3.190051
  C      -7.984668     -0.765046      1.924734
  C      -7.401902      0.496183      1.785964
  C      -7.115050      1.274312      2.905492
  C      -7.449661      0.788235      4.171328
  C      -7.228548      1.525885      5.435827
  O      -8.130542      1.681152      6.253729
  N      -5.911384      1.942899      5.738710
  C      -5.685922      2.456209      6.957077
  C      -8.070997     -0.467737      4.304253
  H      -5.033745     -4.728806      9.160520
  H      -4.605400     -3.004443      9.206389
  H      -5.751139     -3.670351     10.400381
  H      -7.416549     -4.119417      8.552480
  H      -6.992934     -2.404632      8.626388
  H      -6.722996     -5.515854      6.658247
  H      -5.996329     -5.589772      4.286032
  H      -5.060535     -3.534490      3.204282
  H      -2.523063     -1.428677      5.858698
  H      -5.516607     -1.394612      6.910037
  H      -2.073779      8.020744     -0.824234
  H      -3.368202      6.875065     -0.392166
  H      -3.694657      8.620649     -0.397657
  H      -1.731895      7.191970      1.509322
  H      -2.080381      8.926611      1.522354
  H      -4.395253      9.734339      2.151082
  H      -6.383091      9.318704      3.579878
  H      -6.816965      7.024461      4.480590
  H      -2.820896      5.640486      5.034060
  H      -3.231691      5.618804      2.540639
  H     -10.884744     -2.089060      2.410843
  H     -10.859802     -1.841436      4.170076
  H     -10.986003     -3.490230      3.504428
  H      -8.670749     -3.287392      2.547330
  H      -8.646407     -3.068726      4.306534
  H      -8.175604     -1.373965      1.037575
  H      -7.151732      0.874008      0.793156
  H      -6.652667      2.255510      2.793995
  H      -6.490298      2.692900      7.665156
  H      -8.339543     -0.817476      5.302451
  N      -3.677638      1.894067      3.346403
  N      -3.824598      1.982300      2.156926
  H      -2.975256      2.242455      1.612345
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.769557085248
  N      -2.234292      0.697050      5.949725
  Mo     -3.790135      2.016151      5.214534
  N      -4.369700      2.661149      7.186128
  C      -3.878935      3.423007      8.308812
  C      -2.654321      2.767567      8.956968
  N      -1.564999      2.572693      8.025442
  C      -0.893630      1.300125      7.953443
  C      -0.918663      0.673918      6.545176
  C      -0.924497      3.734621      7.462135
  C      -0.965275      3.825823      5.913208
  N      -2.277273      3.591618      5.354072
  H      -0.201816      1.181017      5.885183
  H      -0.591791     -0.377795      6.630344
  H       0.166351      1.384160      8.266419
  H      -1.389327      0.613040      8.651763
  H      -0.632900      4.839933      5.632764
  H      -0.254207      3.120481      5.465925
  H      -1.416706      4.628504      7.868443
  H       0.141062      3.782632      7.760805
  H      -4.675274      3.542080      9.063544
  H      -3.612076      4.437574      7.965722
  H      -2.944584      1.786707      9.355490
  H      -2.352318      3.396833      9.818025
  C      -5.522647     -3.667427      9.374787
  C      -6.675703     -3.372312      8.403986
  C      -6.229947     -3.427797      6.967903
  C      -6.347550     -4.601544      6.211190
  C      -5.921415     -4.652157      4.879247
  C      -5.373790     -3.524550      4.278619
  C      -5.229726     -2.346398      5.029564
  C      -4.715801     -1.129973      4.362843
  O      -4.727600     -0.943328      3.162679
  N      -4.122398     -0.153770      5.245089
  C      -2.908847     -0.411890      5.730038
  C      -5.652318     -2.307303      6.364791
  C      -3.040545      7.826420     -0.185058
  C      -2.584034      7.904230      1.278416
  C      -3.720666      7.681017      2.243477
  C      -4.600101      8.721505      2.572739
  C      -5.699984      8.498699      3.405350
  C      -5.940670      7.230072      3.925874
  C      -5.052491      6.182707      3.637875
  C      -5.366619      4.826631      4.186170
  O      -6.506694      4.377642      4.192416
  N      -4.297317      4.085242      4.698712
  C      -3.084267      4.566716      5.017494
  C      -3.955166      6.415729      2.796395
  C     -10.476669     -2.509660      3.223113
  C      -8.945180     -2.611226      3.263479
  C      -8.282102     -1.261064      3.153158
  C      -7.907702     -0.712967      1.915596
  C      -7.304162      0.543440      1.834931
  C      -7.026945      1.270479      2.990747
  C      -7.406670      0.746328      4.229698
  C      -7.185702      1.439151      5.515302
  O      -8.063492      1.524650      6.370339
  N      -5.888024      1.924942      5.782525
  C      -5.654788      2.452037      6.994024
  C      -8.051175     -0.500408      4.299545
  H      -5.115495     -4.674152      9.202451
  H      -4.702745     -2.945416      9.231596
  H      -5.857693     -3.606308     10.419394
  H      -7.494809     -4.091962      8.550768
  H      -7.085819     -2.373177      8.618948
  H      -6.792697     -5.487955      6.669186
  H      -6.030299     -5.575557      4.308836
  H      -5.060104     -3.530955      3.234852
  H      -2.519504     -1.433961      5.863977
  H      -5.567410     -1.373199      6.922620
  H      -2.193347      7.980800     -0.867870
  H      -3.484279      6.845182     -0.406011
  H      -3.798459      8.592225     -0.402132
  H      -1.797783      7.154021      1.457459
  H      -2.132675      8.890316      1.469341
  H      -4.422713      9.718769      2.163771
  H      -6.375887      9.320954      3.644181
  H      -6.807273      7.033275      4.557716
  H      -2.815009      5.631706      5.024890
  H      -3.286750      5.593835      2.527204
  H     -10.814470     -2.067947      2.274834
  H     -10.844769     -1.872463      4.039866
  H     -10.939805     -3.501261      3.324041
  H      -8.598843     -3.259132      2.443390
  H      -8.626768     -3.086438      4.206663
  H      -8.083076     -1.287760      1.002864
  H      -7.026656      0.952438      0.862301
  H      -6.543599      2.245148      2.932863
  H      -6.452303      2.675621      7.713965
  H      -8.342256     -0.882645      5.280355
  N      -3.697749      1.880849      3.362344
  N      -3.852297      1.972056      2.173351
  H      -3.006715      2.234665      1.625308
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.770487006237
  N      -2.193530      0.704784      5.962033
  Mo     -3.760873      2.004752      5.220590
  N      -4.344100      2.654408      7.189627
  C      -3.862259      3.436047      8.302566
  C      -2.628099      2.801174      8.953728
  N      -1.537553      2.604048      8.024672
  C      -0.859359      1.334283      7.962916
  C      -0.877646      0.696902      6.558840
  C      -0.904462      3.763445      7.450223
  C      -0.952282      3.840826      5.901560
  N      -2.263634      3.594307      5.348415
  H      -0.165090      1.206370      5.895851
  H      -0.540772     -0.350598      6.650457
  H       0.199263      1.426721      8.277962
  H      -1.352733      0.649839      8.665506
  H      -0.625360      4.854171      5.611823
  H      -0.239979      3.134149      5.457715
  H      -1.399108      4.659031      7.850715
  H       0.161703      3.818333      7.744826
  H      -4.657786      3.554019      9.057843
  H      -3.607936      4.450631      7.948498
  H      -2.906645      1.822362      9.365458
  H      -2.331050      3.445092      9.805490
  C      -5.563436     -3.648401      9.382805
  C      -6.705667     -3.321010      8.411855
  C      -6.261027     -3.387165      6.973880
  C      -6.425161     -4.552040      6.211660
  C      -5.999072     -4.614343      4.880167
  C      -5.405633     -3.507075      4.284279
  C      -5.217118     -2.338270      5.039006
  C      -4.656638     -1.142222      4.373330
  O      -4.660690     -0.954625      3.172621
  N      -4.072556     -0.166423      5.258018
  C      -2.856096     -0.411740      5.741706
  C      -5.638262     -2.287946      6.375030
  C      -3.076164      7.801548     -0.187224
  C      -2.613222      7.888715      1.273854
  C      -3.743475      7.662472      2.245406
  C      -4.625680      8.700013      2.578075
  C      -5.719068      8.474292      3.417969
  C      -5.952476      7.205450      3.941547
  C      -5.063470      6.161185      3.648365
  C      -5.369610      4.802375      4.194015
  O      -6.506089      4.347963      4.202443
  N      -4.291127      4.066680      4.700984
  C      -3.080956      4.560336      5.012660
  C      -3.970199      6.397274      2.801309
  C     -10.497389     -2.506936      3.139036
  C      -8.967095     -2.616991      3.175270
  C      -8.293658     -1.268875      3.117584
  C      -7.925137     -0.674236      1.901312
  C      -7.308979      0.578082      1.866582
  C      -7.014030      1.251591      3.050581
  C      -7.386054      0.677139      4.271111
  C      -7.140406      1.324197      5.576585
  O      -7.972270      1.323162      6.481510
  N      -5.863951      1.878504      5.803404
  C      -5.624703      2.410597      7.011091
  C      -8.044579     -0.561282      4.292946
  H      -5.184782     -4.666765      9.213639
  H      -4.723720     -2.950570      9.238830
  H      -5.897957     -3.574821     10.426742
  H      -7.544734     -4.018112      8.558206
  H      -7.088439     -2.310842      8.626753
  H      -6.906759     -5.421593      6.665205
  H      -6.146040     -5.529880      4.305494
  H      -5.093005     -3.521190      3.239893
  H      -2.455802     -1.429579      5.876831
  H      -5.516471     -1.360283      6.937027
  H      -2.233037      7.961155     -0.874052
  H      -3.513119      6.816452     -0.404822
  H      -3.840888      8.561005     -0.403056
  H      -1.820367      7.145652      1.453056
  H      -2.167934      8.879354      1.455302
  H      -4.455098      9.697599      2.166786
  H      -6.396513      9.294455      3.660157
  H      -6.815334      7.007817      4.578370
  H      -2.822164      5.628106      5.015174
  H      -3.299923      5.576946      2.531387
  H     -10.831658     -2.024048      2.209534
  H     -10.864759     -1.902742      3.980962
  H     -10.965237     -3.499760      3.198455
  H      -8.622343     -3.234983      2.331735
  H      -8.651792     -3.128884      4.098591
  H      -8.117396     -1.207695      0.967028
  H      -7.039780      1.025266      0.908649
  H      -6.530770      2.226444      3.033493
  H      -6.418364      2.609334      7.742718
  H      -8.327578     -0.983535      5.260092
  N      -3.662244      1.860228      3.370294
  N      -3.804070      1.947010      2.179585
  H      -2.955761      2.225687      1.644312
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.771137952745
  N      -2.165869      0.712694      5.972375
  Mo     -3.740659      2.000031      5.229041
  N      -4.325379      2.648993      7.198899
  C      -3.850553      3.442615      8.305959
  C      -2.610534      2.821353      8.959128
  N      -1.520260      2.624816      8.030926
  C      -0.837014      1.357551      7.973304
  C      -0.850535      0.715789      6.570895
  C      -0.891997      3.783554      7.449940
  C      -0.942098      3.853250      5.900899
  N      -2.253259      3.598376      5.350846
  H      -0.140583      1.228121      5.907385
  H      -0.505048     -0.328260      6.665530
  H       0.220670      1.456310      8.289722
  H      -1.327991      0.672487      8.677117
  H      -0.619213      4.866477      5.605899
  H      -0.227580      3.147427      5.459483
  H      -1.388596      4.679888      7.847240
  H       0.174626      3.843698      7.742754
  H      -4.645831      3.558397      9.061826
  H      -3.605903      4.457673      7.946111
  H      -2.880746      1.843242      9.378172
  H      -2.316843      3.474409      9.805559
  C      -5.603298     -3.630801      9.394109
  C      -6.734214     -3.286830      8.415289
  C      -6.279189     -3.363130      6.980595
  C      -6.465714     -4.523713      6.216397
  C      -6.033982     -4.594916      4.887256
  C      -5.415172     -3.500058      4.294414
  C      -5.205237     -2.335656      5.050114
  C      -4.619278     -1.152797      4.382560
  O      -4.604115     -0.979676      3.178464
  N      -4.038153     -0.173225      5.266900
  C      -2.819086     -0.409822      5.747826
  C      -5.627172     -2.278051      6.385892
  C      -3.138735      7.774861     -0.211199
  C      -2.650439      7.864457      1.241697
  C      -3.764864      7.645962      2.233114
  C      -4.636599      8.689293      2.577260
  C      -5.716360      8.472266      3.436307
  C      -5.946190      7.206249      3.969290
  C      -5.067300      6.156774      3.664981
  C      -5.369986      4.801538      4.222740
  O      -6.510000      4.356697      4.256002
  N      -4.287958      4.060526      4.713066
  C      -3.078284      4.559533      5.018970
  C      -3.987774      6.384280      2.797666
  C     -10.525955     -2.468642      3.063964
  C      -8.998213     -2.611694      3.100108
  C      -8.297206     -1.277108      3.083569
  C      -7.921516     -0.654286      1.884279
  C      -7.285893      0.588995      1.884767
  C      -6.977613      1.223235      3.086874
  C      -7.351650      0.616616      4.292022
  C      -7.084218      1.212725      5.619033
  O      -7.873064      1.113500      6.557385
  N      -5.836385      1.840412      5.823091
  C      -5.600103      2.374218      7.030579
  C      -8.032088     -0.609967      4.279501
  H      -5.240365     -4.656024      9.231187
  H      -4.750781     -2.947986      9.254171
  H      -5.943507     -3.548231     10.435928
  H      -7.584026     -3.971140      8.559679
  H      -7.103330     -2.270361      8.624786
  H      -6.970668     -5.382057      6.666324
  H      -6.199784     -5.506315      4.310647
  H      -5.100236     -3.519520      3.250547
  H      -2.411087     -1.424885      5.881899
  H      -5.489257     -1.352879      6.948957
  H      -2.307265      7.930192     -0.913197
  H      -3.583017      6.790187     -0.417848
  H      -3.904955      8.536387     -0.415529
  H      -1.857613      7.118638      1.410024
  H      -2.198759      8.854320      1.413000
  H      -4.468997      9.684677      2.158813
  H      -6.385552      9.296852      3.687336
  H      -6.798250      7.015961      4.622920
  H      -2.825494      5.628991      5.022765
  H      -3.325323      5.559357      2.521180
  H     -10.847832     -1.949278      2.149606
  H     -10.884060     -1.884510      3.924261
  H     -11.014589     -3.453217      3.090061
  H      -8.663644     -3.210945      2.238730
  H      -8.696958     -3.158401      4.007990
  H      -8.126992     -1.156157      0.935317
  H      -7.013215      1.060263      0.939251
  H      -6.485369      2.193814      3.096694
  H      -6.391961      2.548490      7.770444
  H      -8.320557     -1.056269      5.233287
  N      -3.639836      1.855998      3.379504
  N      -3.777636      1.943653      2.188804
  H      -2.929154      2.234060      1.659025
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.771610405549
  N      -2.140543      0.724154      5.989367
  Mo     -3.726587      1.995218      5.247381
  N      -4.312772      2.644839      7.218467
  C      -3.843333      3.451999      8.317270
  C      -2.594030      2.846209      8.968839
  N      -1.504599      2.650549      8.040703
  C      -0.815814      1.385751      7.985607
  C      -0.823695      0.741810      6.584181
  C      -0.881900      3.808076      7.451006
  C      -0.941113      3.872324      5.901686
  N      -2.252647      3.605163      5.359809
  H      -0.122233      1.262519      5.918514
  H      -0.462681     -0.297045      6.676107
  H       0.240187      1.490932      8.305209
  H      -1.304840      0.698755      8.688985
  H      -0.625630      4.886207      5.600646
  H      -0.224764      3.169202      5.459498
  H      -1.376210      4.705744      7.848745
  H       0.186395      3.871355      7.737307
  H      -4.635739      3.568018      9.076070
  H      -3.608465      4.466289      7.949248
  H      -2.853173      1.869187      9.397197
  H      -2.303548      3.510879      9.807803
  C      -5.622689     -3.651008      9.393942
  C      -6.752068     -3.275816      8.424805
  C      -6.304905     -3.343595      6.987248
  C      -6.530506     -4.487050      6.207457
  C      -6.106008     -4.553057      4.876151
  C      -5.455191     -3.469979      4.296499
  C      -5.208331     -2.321738      5.066649
  C      -4.595387     -1.149063      4.404489
  O      -4.571318     -0.983669      3.197395
  N      -4.006218     -0.176683      5.287487
  C      -2.780619     -0.404639      5.760001
  C      -5.623415     -2.270005      6.404851
  C      -3.196085      7.712919     -0.246061
  C      -2.680351      7.815697      1.196705
  C      -3.777465      7.613904      2.210331
  C      -4.631312      8.668983      2.565926
  C      -5.695331      8.469328      3.447589
  C      -5.928848      7.208212      3.992722
  C      -5.068237      6.148466      3.676591
  C      -5.374028      4.796498      4.243076
  O      -6.515354      4.355863      4.276362
  N      -4.294403      4.051000      4.731389
  C      -3.085704      4.558004      5.025210
  C      -4.003459      6.358581      2.785944
  C     -10.508089     -2.469376      2.979030
  C      -8.979930     -2.604409      3.015143
  C      -8.286026     -1.266935      3.054118
  C      -7.933546     -0.590359      1.877368
  C      -7.312989      0.661149      1.921829
  C      -7.000935      1.248074      3.146172
  C      -7.344707      0.579790      4.330107
  C      -7.043013      1.121976      5.672419
  O      -7.784162      0.949426      6.640010
  N      -5.820895      1.808944      5.852346
  C      -5.582651      2.348045      7.056779
  C      -8.005535     -0.654020      4.275274
  H      -5.277728     -4.680519      9.219885
  H      -4.758304     -2.981999      9.260338
  H      -5.958430     -3.573858     10.437918
  H      -7.610383     -3.949134      8.568976
  H      -7.104961     -2.256088      8.645590
  H      -7.060041     -5.335464      6.647743
  H      -6.301257     -5.451059      4.287754
  H      -5.144553     -3.485789      3.251575
  H      -2.361775     -1.415175      5.891466
  H      -5.459804     -1.357161      6.981163
  H      -2.378376      7.863468     -0.964943
  H      -3.644418      6.726619     -0.436159
  H      -3.966371      8.472920     -0.441092
  H      -1.887620      7.068539      1.359490
  H      -2.222283      8.806009      1.347401
  H      -4.461975      9.660235      2.138405
  H      -6.349638      9.302838      3.708199
  H      -6.769771      7.033762      4.664972
  H      -2.840308      5.629206      5.022185
  H      -3.356278      5.523245      2.504701
  H     -10.830538     -1.909634      2.088812
  H     -10.875706     -1.929471      3.863997
  H     -10.990343     -3.457233      2.956100
  H      -8.637610     -3.165875      2.131349
  H      -8.681238     -3.188752      3.900969
  H      -8.148358     -1.053411      0.911012
  H      -7.057559      1.173929      0.993223
  H      -6.529280      2.227781      3.197027
  H      -6.371006      2.502059      7.805242
  H      -8.264331     -1.153708      5.210333
  N      -3.622277      1.840628      3.400731
  N      -3.735136      1.914813      2.206336
  H      -2.879167      2.221009      1.696749
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.772031488763
  N      -2.101583      0.719531      5.989462
  Mo     -3.700078      1.974506      5.250676
  N      -4.287565      2.619880      7.222890
  C      -3.824147      3.436707      8.316508
  C      -2.567140      2.847092      8.969516
  N      -1.478476      2.657215      8.038013
  C      -0.780672      1.397373      7.982737
  C      -0.784766      0.751208      6.582397
  C      -0.868430      3.818861      7.442628
  C      -0.931294      3.879215      5.892727
  N      -2.242169      3.598808      5.355540
  H      -0.088078      1.276559      5.915126
  H      -0.414727     -0.284482      6.677026
  H       0.275366      1.510176      8.299898
  H      -1.263772      0.707919      8.687629
  H      -0.627043      4.895643      5.589330
  H      -0.208419      3.183123      5.450147
  H      -1.371051      4.712048      7.839084
  H       0.199809      3.892983      7.725970
  H      -4.616492      3.547588      9.076383
  H      -3.600190      4.451068      7.942331
  H      -2.816429      1.870732      9.404882
  H      -2.280193      3.518947      9.803420
  C      -5.664657     -3.590321      9.428755
  C      -6.775007     -3.203454      8.441777
  C      -6.318323     -3.303006      7.009754
  C      -6.575665     -4.446658      6.240828
  C      -6.148708     -4.539547      4.911464
  C      -5.464298     -3.482692      4.323250
  C      -5.184090     -2.335122      5.083726
  C      -4.541844     -1.184118      4.413499
  O      -4.503337     -1.030121      3.206639
  N      -3.958269     -0.202682      5.293691
  C      -2.730142     -0.416517      5.759656
  C      -5.601024     -2.257526      6.419925
  C      -3.273579      7.684063     -0.241322
  C      -2.744684      7.791706      1.196149
  C      -3.830952      7.586515      2.220831
  C      -4.688350      8.636918      2.580248
  C      -5.743270      8.433068      3.472252
  C      -5.963374      7.172465      4.023564
  C      -5.098421      6.117157      3.703072
  C      -5.387868      4.765774      4.278650
  O      -6.526482      4.319485      4.336955
  N      -4.294237      4.026055      4.742865
  C      -3.087616      4.544201      5.029250
  C      -4.042788      6.331632      2.803511
  C     -10.541688     -2.375076      2.878913
  C      -9.019836     -2.563856      2.937437
  C      -8.282560     -1.250927      3.007562
  C      -7.889940     -0.566035      1.847170
  C      -7.228482      0.662660      1.921296
  C      -6.911240      1.216289      3.158671
  C      -7.293695      0.542144      4.326726
  C      -6.983677      1.043913      5.679381
  O      -7.699360      0.812229      6.654345
  N      -5.783983      1.767441      5.857130
  C      -5.552626      2.299011      7.067070
  C      -7.997680     -0.668039      4.242242
  H      -5.343270     -4.630211      9.272614
  H      -4.783237     -2.944248      9.294500
  H      -6.008610     -3.489890     10.467822
  H      -7.650840     -3.853911      8.585519
  H      -7.105421     -2.172553      8.644411
  H      -7.133338     -5.273367      6.687443
  H      -6.369561     -5.436909      4.331479
  H      -5.153796     -3.516598      3.278855
  H      -2.299548     -1.422729      5.886132
  H      -5.411238     -1.344534      6.987330
  H      -2.463252      7.836467     -0.968045
  H      -3.719127      6.695784     -0.425382
  H      -4.048764      8.440239     -0.430724
  H      -1.947151      7.048313      1.352236
  H      -2.289221      8.783917      1.341093
  H      -4.528954      9.627617      2.148021
  H      -6.401026      9.262816      3.735500
  H      -6.797400      6.994140      4.703198
  H      -2.853293      5.617747      5.028139
  H      -3.391164      5.500357      2.520717
  H     -10.830592     -1.792661      1.991895
  H     -10.903090     -1.834643      3.765807
  H     -11.057406     -3.344904      2.834584
  H      -8.683513     -3.124416      2.051014
  H      -8.754760     -3.169009      3.819775
  H      -8.104438     -1.005828      0.869951
  H      -6.943969      1.182647      1.005341
  H      -6.406104      2.177769      3.231111
  H      -6.341753      2.441654      7.816943
  H      -8.285716     -1.172033      5.166616
  N      -3.595165      1.825390      3.404250
  N      -3.705683      1.903122      2.209087
  H      -2.854575      2.225057      1.701964
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.772363882269
  N      -2.069487      0.710135      5.986857
  Mo     -3.676696      1.953517      5.253669
  N      -4.272839      2.587853      7.226779
  C      -3.816023      3.407032      8.321128
  C      -2.552784      2.828510      8.973093
  N      -1.461855      2.651884      8.040725
  C      -0.753646      1.398331      7.979625
  C      -0.752455      0.757006      6.576698
  C      -0.863278      3.820868      7.448444
  C      -0.924471      3.884388      5.898337
  N      -2.232030      3.590709      5.360287
  H      -0.063045      1.293044      5.910094
  H      -0.367943     -0.273613      6.668295
  H       0.301916      1.518648      8.295727
  H      -1.230354      0.701998      8.682070
  H      -0.632159      4.905094      5.597876
  H      -0.192174      3.198489      5.455077
  H      -1.375258      4.707768      7.846657
  H       0.203865      3.904699      7.732908
  H      -4.608845      3.509748      9.081727
  H      -3.601171      4.423687      7.947682
  H      -2.792534      1.848918      9.406468
  H      -2.271817      3.500844      9.808199
  C      -5.658807     -3.564607      9.477510
  C      -6.763025     -3.156088      8.492028
  C      -6.318459     -3.276546      7.057911
  C      -6.619116     -4.413304      6.295233
  C      -6.207304     -4.524017      4.962129
  C      -5.498575     -3.489983      4.363098
  C      -5.177003     -2.347803      5.116341
  C      -4.516971     -1.213824      4.434030
  O      -4.470865     -1.074753      3.226138
  N      -3.920936     -0.228290      5.302177
  C      -2.687995     -0.432195      5.756112
  C      -5.574274     -2.255683      6.457682
  C      -3.343443      7.664684     -0.244276
  C      -2.798364      7.786466      1.185904
  C      -3.870017      7.572348      2.224373
  C      -4.728232      8.616484      2.598661
  C      -5.770461      8.403485      3.503781
  C      -5.976373      7.139784      4.052984
  C      -5.109916      6.090212      3.716611
  C      -5.387155      4.734969      4.288441
  O      -6.524414      4.285306      4.359415
  N      -4.287797      4.001962      4.748166
  C      -3.084502      4.528907      5.031036
  C      -4.067240      6.314016      2.805091
  C     -10.549359     -2.313132      2.771089
  C      -9.032774     -2.527492      2.871971
  C      -8.277733     -1.225688      2.957523
  C      -7.867945     -0.537322      1.804170
  C      -7.190976      0.681537      1.891603
  C      -6.875413      1.223019      3.134588
  C      -7.273054      0.547420      4.295750
  C      -6.969981      1.033746      5.654905
  O      -7.696270      0.800749      6.621656
  N      -5.761401      1.737312      5.850001
  C      -5.536591      2.261670      7.064810
  C      -7.991010     -0.655628      4.197819
  H      -5.364295     -4.612926      9.324626
  H      -4.762345     -2.941614      9.338123
  H      -5.996396     -3.451367     10.517247
  H      -7.653576     -3.784039      8.645081
  H      -7.066718     -2.116080      8.690091
  H      -7.198912     -5.220317      6.749700
  H      -6.461460     -5.415834      4.387313
  H      -5.202017     -3.535900      3.315117
  H      -2.246110     -1.434359      5.875901
  H      -5.350355     -1.348637      7.021390
  H      -2.544613      7.823271     -0.982266
  H      -3.777922      6.669248     -0.415812
  H      -4.131206      8.409107     -0.427909
  H      -1.990478      7.052921      1.335148
  H      -2.353251      8.784402      1.322784
  H      -4.579681      9.609371      2.167650
  H      -6.429429      9.228500      3.778521
  H      -6.800632      6.953497      4.742282
  H      -2.857503      5.603960      5.027594
  H      -3.415021      5.487509      2.509976
  H     -10.805572     -1.729728      1.874805
  H     -10.924291     -1.763812      3.646719
  H     -11.079571     -3.274530      2.715675
  H      -8.682673     -3.097484      1.997071
  H      -8.802743     -3.132952      3.763218
  H      -8.079907     -0.967964      0.822340
  H      -6.892551      1.203965      0.981524
  H      -6.361049      2.178466      3.214439
  H      -6.329971      2.406283      7.809683
  H      -8.290800     -1.162278      5.117079
  N      -3.566079      1.807779      3.408082
  N      -3.666702      1.881536      2.211542
  H      -2.821606      2.227048      1.710834
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.772736261655
  N      -2.027707      0.713235      5.979162
  Mo     -3.647078      1.942600      5.258627
  N      -4.257395      2.552145      7.237167
  C      -3.809999      3.368591      8.336805
  C      -2.537400      2.801654      8.982442
  N      -1.443699      2.646600      8.049525
  C      -0.721338      1.401741      7.975681
  C      -0.710424      0.775839      6.565325
  C      -0.858723      3.827606      7.467908
  C      -0.918319      3.903442      5.918110
  N      -2.220798      3.594581      5.377175
  H      -0.031240      1.330518      5.903643
  H      -0.306227     -0.248154      6.644254
  H       0.331914      1.530596      8.295815
  H      -1.192047      0.692103      8.668873
  H      -0.641779      4.931268      5.626968
  H      -0.174171      3.233534      5.470252
  H      -1.381976      4.704902      7.872902
  H       0.206919      3.921703      7.754695
  H      -4.602241      3.456702      9.099687
  H      -3.607445      4.390104      7.969755
  H      -2.763402      1.815782      9.408967
  H      -2.264766      3.472020      9.821718
  C      -5.672196     -3.529247      9.491612
  C      -6.769928     -3.081949      8.515897
  C      -6.344235     -3.217027      7.077226
  C      -6.697632     -4.338971      6.315319
  C      -6.299288     -4.465384      4.979385
  C      -5.552327     -3.461118      4.376405
  C      -5.180925     -2.331914      5.127376
  C      -4.479448     -1.226149      4.439730
  O      -4.413110     -1.104059      3.230408
  N      -3.870934     -0.242586      5.301143
  C      -2.632911     -0.436167      5.740833
  C      -5.565241     -2.225670      6.471460
  C      -3.416792      7.614756     -0.255159
  C      -2.849977      7.745688      1.165703
  C      -3.906814      7.541947      2.221536
  C      -4.762250      8.589020      2.594527
  C      -5.790751      8.385931      3.517406
  C      -5.986545      7.128798      4.085536
  C      -5.123246      6.076953      3.749449
  C      -5.390785      4.726650      4.337562
  O      -6.527841      4.280248      4.432605
  N      -4.283808      3.990412      4.773064
  C      -3.082886      4.525568      5.052538
  C      -4.093317      6.291100      2.820971
  C     -10.544325     -2.287417      2.712146
  C      -9.029457     -2.517116      2.807777
  C      -8.262324     -1.224060      2.912944
  C      -7.847153     -0.523643      1.768632
  C      -7.160857      0.688527      1.873095
  C      -6.844564      1.211892      3.124083
  C      -7.245343      0.523147      4.276212
  C      -6.940117      0.986952      5.644694
  O      -7.659154      0.730595      6.610995
  N      -5.737733      1.697784      5.849147
  C      -5.517367      2.214065      7.068748
  C      -7.968005     -0.675452      4.161125
  H      -5.413695     -4.586242      9.333328
  H      -4.756513     -2.935865      9.349092
  H      -5.999035     -3.408719     10.534016
  H      -7.678758     -3.680123      8.680142
  H      -7.036608     -2.032340      8.716669
  H      -7.306330     -5.122283      6.773535
  H      -6.592364     -5.346188      4.406062
  H      -5.263264     -3.520222      3.327038
  H      -2.178340     -1.433680      5.850013
  H      -5.298631     -1.331676      7.036935
  H      -2.629853      7.769764     -1.006518
  H      -3.852900      6.617611     -0.413017
  H      -4.208328      8.357179     -0.430773
  H      -2.042183      7.010855      1.308703
  H      -2.400363      8.743389      1.289527
  H      -4.622176      9.576527      2.148469
  H      -6.447203      9.213247      3.791447
  H      -6.800978      6.950171      4.788391
  H      -2.865898      5.602738      5.055095
  H      -3.443629      5.461661      2.528623
  H     -10.797513     -1.687120      1.826187
  H     -10.913531     -1.750101      3.597642
  H     -11.082589     -3.243352      2.641041
  H      -8.685652     -3.076787      1.923704
  H      -8.806365     -3.139491      3.688749
  H      -8.062536     -0.939069      0.781073
  H      -6.857544      1.221015      0.970478
  H      -6.329756      2.164996      3.217221
  H      -6.312831      2.344415      7.813883
  H      -8.267839     -1.196529      5.072237
  N      -3.527826      1.807926      3.414759
  N      -3.604535      1.875341      2.215911
  H      -2.759774      2.246061      1.733209
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.773140003078
  N      -1.987726      0.702270      5.955650
  Mo     -3.622542      1.919532      5.261559
  N      -4.233741      2.498099      7.249532
  C      -3.788270      3.307341      8.354636
  C      -2.502604      2.750867      8.983542
  N      -1.412501      2.623001      8.042061
  C      -0.676019      1.388440      7.947585
  C      -0.666935      0.779459      6.529079
  C      -0.846965      3.818952      7.471993
  C      -0.914393      3.911635      5.923101
  N      -2.214346      3.587204      5.386174
  H      -0.001194      1.351028      5.868418
  H      -0.245534     -0.238661      6.594009
  H       0.377638      1.525145      8.262808
  H      -1.134768      0.664690      8.634185
  H      -0.657615      4.947781      5.643228
  H      -0.159856      3.260968      5.464453
  H      -1.381570      4.683810      7.888918
  H       0.218391      3.924780      7.755701
  H      -4.575072      3.377987      9.124686
  H      -3.600166      4.334760      7.996261
  H      -2.710934      1.756716      9.399868
  H      -2.233188      3.415236      9.828380
  C      -5.701757     -3.423030      9.520785
  C      -6.800354     -2.971523      8.548542
  C      -6.392510     -3.137293      7.107969
  C      -6.782712     -4.258226      6.363055
  C      -6.387876     -4.418110      5.029336
  C      -5.607497     -3.448933      4.411754
  C      -5.202354     -2.318924      5.144353
  C      -4.452374     -1.253792      4.445706
  O      -4.359501     -1.157284      3.235203
  N      -3.827065     -0.271547      5.295217
  C      -2.582625     -0.453764      5.715324
  C      -5.585873     -2.178895      6.485228
  C      -3.492284      7.584820     -0.242375
  C      -2.912171      7.725377      1.172250
  C      -3.957288      7.517454      2.239245
  C      -4.815297      8.560020      2.618138
  C      -5.832834      8.353322      3.552505
  C      -6.015113      7.097038      4.126279
  C      -5.148716      6.049502      3.784477
  C      -5.401652      4.699552      4.379456
  O      -6.534985      4.248240      4.490885
  N      -4.283890      3.966127      4.795292
  C      -3.087262      4.510637      5.068591
  C      -4.129897      6.266925      2.844228
  C     -10.507855     -2.274534      2.625747
  C      -8.995103     -2.508204      2.745965
  C      -8.225485     -1.218069      2.864109
  C      -7.804326     -0.509710      1.726629
  C      -7.113938      0.698259      1.843676
  C      -6.802070      1.210490      3.101370
  C      -7.210979      0.516221      4.246432
  C      -6.923684      0.975252      5.621822
  O      -7.671199      0.744290      6.572200
  N      -5.708120      1.654341      5.850678
  C      -5.493691      2.165445      7.072794
  C      -7.934897     -0.679959      4.117276
  H      -5.463729     -4.486737      9.375601
  H      -4.776490     -2.848132      9.362003
  H      -6.017562     -3.281727     10.563967
  H      -7.717990     -3.550139      8.732935
  H      -7.045390     -1.913912      8.734655
  H      -7.413885     -5.015955      6.833780
  H      -6.705853     -5.299687      4.470664
  H      -5.313350     -3.538773      3.366042
  H      -2.114092     -1.446350      5.806740
  H      -5.285418     -1.289062      7.040291
  H      -2.714798      7.744418     -1.002543
  H      -3.920773      6.583196     -0.392109
  H      -4.292696      8.319085     -0.412068
  H      -2.097725      6.996981      1.310276
  H      -2.468800      8.726728      1.288799
  H      -4.685966      9.546979      2.167585
  H      -6.491134      9.177608      3.831418
  H      -6.820674      6.915356      4.838479
  H      -2.879853      5.589824      5.071982
  H      -3.477618      5.440760      2.548496
  H     -10.745791     -1.673908      1.735880
  H     -10.889386     -1.736454      3.505543
  H     -11.046638     -3.229537      2.546145
  H      -8.638616     -3.070101      1.868274
  H      -8.789046     -3.129939      3.631100
  H      -8.018351     -0.915837      0.734908
  H      -6.804412      1.237276      0.947100
  H      -6.286489      2.161908      3.202915
  H      -6.291951      2.291892      7.815374
  H      -8.239149     -1.208092      5.023160
  N      -3.498550      1.796766      3.418973
  N      -3.553124      1.854018      2.218393
  H      -2.713825      2.253313      1.749723
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.773579692497
  N      -1.948670      0.694893      5.932738
  Mo     -3.599145      1.897501      5.264768
  N      -4.208383      2.446287      7.262360
  C      -3.763210      3.248167      8.372776
  C      -2.465081      2.702515      8.984953
  N      -1.379181      2.601823      8.034894
  C      -0.628941      1.378045      7.919356
  C      -0.624350      0.785129      6.493154
  C      -0.835082      3.812547      7.474853
  C      -0.912074      3.920244      5.926794
  N      -2.210091      3.580682      5.394535
  H       0.027841      1.372484      5.833142
  H      -0.188680     -0.227910      6.544420
  H       0.425556      1.522962      8.227751
  H      -1.074227      0.640824      8.600337
  H      -0.674686      4.963791      5.657568
  H      -0.148320      3.288101      5.457722
  H      -1.381883      4.664057      7.902916
  H       0.229846      3.931491      7.754528
  H      -4.543746      3.299922      9.150654
  H      -3.590659      4.281479      8.023679
  H      -2.656048      1.700791      9.391263
  H      -2.198800      3.360844      9.835457
  C      -5.737232     -3.323385      9.547817
  C      -6.827904     -2.861604      8.571777
  C      -6.430231     -3.060927      7.133002
  C      -6.859687     -4.176793      6.402338
  C      -6.471038     -4.367034      5.070525
  C      -5.656626     -3.434360      4.441107
  C      -5.211797     -2.310433      5.159675
  C      -4.420061     -1.283945      4.453110
  O      -4.295797     -1.215298      3.243459
  N      -3.785190     -0.299957      5.295067
  C      -2.534205     -0.468087      5.693566
  C      -5.590590     -2.140022      6.497994
  C      -3.577659      7.539808     -0.231729
  C      -2.983219      7.689512      1.175884
  C      -4.015993      7.482642      2.254960
  C      -4.877364      8.521789      2.635015
  C      -5.884568      8.314381      3.580609
  C      -6.052928      7.061048      4.164431
  C      -5.182244      6.017139      3.821921
  C      -5.418852      4.668687      4.426160
  O      -6.546828      4.213319      4.565322
  N      -4.286886      3.941474      4.819061
  C      -3.095510      4.496710      5.088049
  C      -4.173985      6.235113      2.870399
  C     -10.479887     -2.235237      2.536182
  C      -8.971742     -2.484456      2.680222
  C      -8.189905     -1.203467      2.817680
  C      -7.738419     -0.494852      1.691791
  C      -7.033710      0.702287      1.827619
  C      -6.738643      1.203273      3.094043
  C      -7.177831      0.509923      4.227868
  C      -6.906948      0.961003      5.609212
  O      -7.677784      0.747620      6.544290
  N      -5.680863      1.612326      5.857747
  C      -5.468134      2.115492      7.082965
  C      -7.916767     -0.674505      4.078429
  H      -5.524730     -4.394524      9.418510
  H      -4.798957     -2.772716      9.377378
  H      -6.046962     -3.158256     10.589257
  H      -7.759854     -3.412787      8.768068
  H      -7.045124     -1.794932      8.740417
  H      -7.516643     -4.906193      6.882377
  H      -6.820062     -5.243846      4.523073
  H      -5.366116     -3.547871      3.396658
  H      -2.051515     -1.455201      5.767013
  H      -5.256388     -1.255345      7.042162
  H      -2.809010      7.700577     -1.000612
  H      -4.002105      6.535421     -0.373839
  H      -4.383779      8.268994     -0.396049
  H      -2.164352      6.965199      1.309313
  H      -2.542126      8.693004      1.282022
  H      -4.759111      9.506498      2.176636
  H      -6.545705      9.136134      3.860225
  H      -6.850592      6.878250      4.885161
  H      -2.899459      5.578043      5.094581
  H      -3.518979      5.411543      2.573867
  H     -10.696369     -1.627671      1.645635
  H     -10.870068     -1.697439      3.412317
  H     -11.026406     -3.184504      2.443203
  H      -8.606474     -3.046760      1.806419
  H      -8.785271     -3.110493      3.566978
  H      -7.940404     -0.892493      0.694088
  H      -6.700427      1.242156      0.940187
  H      -6.209189      2.145832      3.209238
  H      -6.267586      2.237621      7.825034
  H      -8.244059     -1.202125      4.976784
  N      -3.465530      1.786823      3.424199
  N      -3.493121      1.834862      2.221799
  H      -2.662756      2.270668      1.770169
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.774041853872
  N      -1.904350      0.680069      5.899917
  Mo     -3.572737      1.865748      5.265380
  N      -4.171262      2.380435      7.273759
  C      -3.726593      3.175274      8.390222
  C      -2.414704      2.642828      8.981353
  N      -1.335706      2.573156      8.019847
  C      -0.570665      1.362263      7.880155
  C      -0.576702      0.782240      6.446896
  C      -0.816473      3.799059      7.468563
  C      -0.906971      3.919971      5.921328
  N      -2.204279      3.566387      5.395916
  H       0.062048      1.383072      5.786119
  H      -0.130094     -0.226640      6.487851
  H       0.486115      1.518336      8.174513
  H      -0.995790      0.611335      8.558824
  H      -0.687372      4.969548      5.661018
  H      -0.136989      3.303771      5.441472
  H      -1.375092      4.636541      7.908444
  H       0.248127      3.933126      7.741987
  H      -4.499307      3.203512      9.177301
  H      -3.575132      4.216206      8.054007
  H      -2.584722      1.632395      9.374966
  H      -2.150884      3.293316      9.838955
  C      -5.798061     -3.151438      9.581222
  C      -6.880323     -2.712733      8.585211
  C      -6.476080     -2.968755      7.157799
  C      -6.929951     -4.092290      6.454069
  C      -6.535705     -4.329111      5.131242
  C      -5.690059     -3.437415      4.484197
  C      -5.217478     -2.309654      5.177662
  C      -4.382028     -1.330133      4.460378
  O      -4.220786     -1.302685      3.252912
  N      -3.738922     -0.340839      5.291844
  C      -2.479718     -0.490617      5.663741
  C      -5.601457     -2.092666      6.507443
  C      -3.674175      7.508788     -0.204696
  C      -3.070294      7.669825      1.197581
  C      -4.090873      7.451054      2.285551
  C      -4.961686      8.479471      2.673164
  C      -5.958495      8.259205      3.626873
  C      -6.105887      7.004031      4.211850
  C      -5.224893      5.970656      3.862410
  C      -5.438545      4.620371      4.470440
  O      -6.557321      4.153572      4.635376
  N      -4.288538      3.905088      4.840272
  C      -3.104338      4.473583      5.102292
  C      -4.228009      6.201398      2.901890
  C     -10.451229     -2.174613      2.418182
  C      -8.955058     -2.456340      2.614777
  C      -8.149193     -1.192367      2.773457
  C      -7.653978     -0.493287      1.660075
  C      -6.930061      0.689957      1.813781
  C      -6.657391      1.184120      3.087405
  C      -7.137717      0.498893      4.209719
  C      -6.884710      0.947085      5.594226
  O      -7.680609      0.754563      6.512135
  N      -5.644517      1.563201      5.863327
  C      -5.431353      2.052770      7.093436
  C      -7.900354     -0.667546      4.041066
  H      -5.598865     -4.229402      9.494630
  H      -4.852219     -2.620373      9.390226
  H      -6.107481     -2.941327     10.614674
  H      -7.822222     -3.241594      8.794395
  H      -7.082855     -1.637239      8.712283
  H      -7.612676     -4.788971      6.946427
  H      -6.906981     -5.209118      4.603908
  H      -5.396085     -3.585730      3.445041
  H      -1.980889     -1.471111      5.714178
  H      -5.244779     -1.202624      7.028534
  H      -2.913664      7.676815     -0.980133
  H      -4.087483      6.499084     -0.341827
  H      -4.490412      8.227588     -0.364699
  H      -2.240058      6.957587      1.326131
  H      -2.642337      8.679641      1.296808
  H      -4.859575      9.465759      2.214360
  H      -6.627408      9.072742      3.911809
  H      -6.894307      6.810198      4.939866
  H      -2.921008      5.557148      5.110876
  H      -3.565932      5.386375      2.597875
  H     -10.621241     -1.566030      1.518307
  H     -10.859056     -1.623529      3.277883
  H     -11.015543     -3.111719      2.310465
  H      -8.572453     -3.030478      1.756223
  H      -8.810323     -3.080914      3.511043
  H      -7.839883     -0.886240      0.657346
  H      -6.564534      1.224316      0.935823
  H      -6.107949      2.114417      3.214220
  H      -6.231892      2.170116      7.835503
  H      -8.263824     -1.183799      4.931932
  N      -3.427561      1.766875      3.426438
  N      -3.429775      1.806355      2.222927
  H      -2.613672      2.282412      1.785874
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.774517144358
  N      -1.865061      0.675988      5.879893
  Mo     -3.547106      1.845155      5.269321
  N      -4.145766      2.331562      7.284552
  C      -3.704258      3.118381      8.408255
  C      -2.382032      2.596631      8.984673
  N      -1.305810      2.555294      8.017993
  C      -0.526254      1.356812      7.857945
  C      -0.535804      0.790684      6.417629
  C      -0.807789      3.794703      7.477206
  C      -0.904480      3.928522      5.930810
  N      -2.198229      3.561165      5.406276
  H       0.090257      1.406894      5.759105
  H      -0.075801     -0.212461      6.446890
  H       0.530838      1.524057      8.144321
  H      -0.934979      0.592406      8.531549
  H      -0.701036      4.983553      5.679896
  H      -0.126545      3.328076      5.444029
  H      -1.378234      4.618999      7.926550
  H       0.255317      3.942434      7.748855
  H      -4.471858      3.126351      9.200874
  H      -3.569466      4.165506      8.084381
  H      -2.535259      1.578685      9.365511
  H      -2.123176      3.239298      9.849683
  C      -5.829776     -3.059537      9.600357
  C      -6.903427     -2.611801      8.598876
  C      -6.505197     -2.898886      7.175748
  C      -6.996856     -4.012026      6.480839
  C      -6.608620     -4.273834      5.160803
  C      -5.731144     -3.418021      4.507759
  C      -5.220291     -2.301841      5.192850
  C      -4.346408     -1.360049      4.472433
  O      -4.156417     -1.364189      3.268611
  N      -3.696332     -0.367992      5.296508
  C      -2.429954     -0.501854      5.645201
  C      -5.597902     -2.061225      6.520324
  C      -3.750789      7.463898     -0.195504
  C      -3.136583      7.636395      1.200852
  C      -4.146456      7.415986      2.298319
  C      -5.023907      8.438989      2.685822
  C      -6.011236      8.216044      3.648698
  C      -6.142350      6.963450      4.243130
  C      -5.254568      5.935929      3.893662
  C      -5.450636      4.587570      4.511304
  O      -6.563064      4.114905      4.698646
  N      -4.288415      3.879958      4.861652
  C      -3.110106      4.459936      5.119471
  C      -4.267124      6.169547      2.924065
  C     -10.432564     -2.127189      2.342587
  C      -8.944130     -2.431764      2.561363
  C      -8.122317     -1.179838      2.735958
  C      -7.601752     -0.485674      1.631230
  C      -6.865534      0.688310      1.797486
  C      -6.605688      1.176753      3.075807
  C      -7.109089      0.494515      4.190140
  C      -6.866532      0.936849      5.578944
  O      -7.677202      0.755735      6.485692
  N      -5.618361      1.529591      5.863491
  C      -5.405837      2.006569      7.098872
  C      -7.884987     -0.660881      4.008506
  H      -5.654758     -4.142913      9.531118
  H      -4.872515     -2.553179      9.399056
  H      -6.132479     -2.825769     10.630768
  H      -7.857882     -3.113848      8.816545
  H      -7.080348     -1.529774      8.708344
  H      -7.704896     -4.679854      6.977365
  H      -7.010162     -5.144504      4.640172
  H      -5.441973     -3.584659      3.470071
  H      -1.916581     -1.475494      5.678465
  H      -5.208290     -1.181401      7.034534
  H      -2.998016      7.633910     -0.978033
  H      -4.157795      6.450545     -0.324656
  H      -4.573609      8.175914     -0.352140
  H      -2.300164      6.930926      1.326514
  H      -2.715092      8.649807      1.290909
  H      -4.934734      9.423110      2.219725
  H      -6.685425      9.025338      3.933232
  H      -6.923069      6.766823      4.978656
  H      -2.938189      5.545366      5.131205
  H      -3.600026      5.358619      2.620200
  H     -10.578165     -1.511573      1.443227
  H     -10.846126     -1.573891      3.198116
  H     -11.008972     -3.055177      2.221263
  H      -8.556506     -3.008197      1.706602
  H      -8.821765     -3.061476      3.457552
  H      -7.778552     -0.874545      0.625278
  H      -6.481131      1.220164      0.926090
  H      -6.046671      2.099979      3.211045
  H      -6.208662      2.118298      7.839475
  H      -8.267760     -1.173721      4.893226
  N      -3.387670      1.754972      3.432885
  N      -3.360887      1.785320      2.228903
  H      -2.561313      2.302181      1.808040
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.774940092080
  N      -1.817227      0.681995      5.868370
  Mo     -3.513294      1.830246      5.279849
  N      -4.118446      2.288839      7.297315
  C      -3.689703      3.066418      8.434220
  C      -2.359819      2.554740      8.999388
  N      -1.281557      2.544227      8.033225
  C      -0.482616      1.361346      7.854339
  C      -0.489875      0.804548      6.406774
  C      -0.802563      3.795390      7.503335
  C      -0.897454      3.938877      5.957423
  N      -2.185133      3.563201      5.425231
  H       0.126324      1.437541      5.754925
  H      -0.019365     -0.192808      6.428591
  H       0.573772      1.547579      8.129825
  H      -0.867188      0.581593      8.524634
  H      -0.700880      4.996304      5.712137
  H      -0.114637      3.344971      5.470759
  H      -1.382942      4.609013      7.959856
  H       0.257926      3.956306      7.776995
  H      -4.456443      3.048425      9.227848
  H      -3.578018      4.122257      8.130124
  H      -2.496688      1.527833      9.361881
  H      -2.110685      3.185377      9.876168
  C      -5.856357     -2.977374      9.601424
  C      -6.926224     -2.536280      8.591537
  C      -6.518826     -2.854102      7.176522
  C      -7.040102     -3.953212      6.480123
  C      -6.649388     -4.229937      5.163937
  C      -5.740505     -3.402729      4.515596
  C      -5.199329     -2.302462      5.203859
  C      -4.285488     -1.390602      4.489515
  O      -4.059404     -1.436348      3.292259
  N      -3.641197     -0.392115      5.309681
  C      -2.366691     -0.503302      5.634174
  C      -5.576531     -2.051301      6.529933
  C      -3.807827      7.412731     -0.197027
  C      -3.193584      7.611101      1.196067
  C      -4.195992      7.382312      2.298297
  C      -5.089606      8.394715      2.680309
  C      -6.070186      8.164742      3.647508
  C      -6.178220      6.914253      4.252857
  C      -5.276099      5.898378      3.907938
  C      -5.452554      4.553883      4.539935
  O      -6.559884      4.076726      4.747966
  N      -4.280817      3.856209      4.882059
  C      -3.107017      4.451235      5.135234
  C      -4.294553      6.140318      2.934120
  C     -10.447007     -2.058377      2.297452
  C      -8.969267     -2.399682      2.529726
  C      -8.124980     -1.163480      2.716572
  C      -7.594365     -0.478307      1.612711
  C      -6.849798      0.692378      1.779353
  C      -6.589461      1.181768      3.056078
  C      -7.097340      0.498347      4.170775
  C      -6.847244      0.932227      5.563153
  O      -7.653455      0.741006      6.471609
  N      -5.592941      1.513665      5.851821
  C      -5.378310      1.965617      7.099187
  C      -7.882861     -0.649519      3.992182
  H      -5.692388     -4.063667      9.558009
  H      -4.894574     -2.487280      9.384014
  H      -6.151070     -2.716566     10.627998
  H      -7.887578     -3.020936      8.816077
  H      -7.091838     -1.450358      8.678394
  H      -7.774413     -4.595945      6.971524
  H      -7.075521     -5.087686      4.641189
  H      -5.451673     -3.576988      3.479245
  H      -1.837336     -1.468924      5.650278
  H      -5.157714     -1.187571      7.045162
  H      -3.060399      7.587472     -0.983570
  H      -4.198984      6.391445     -0.313593
  H      -4.642695      8.109698     -0.358262
  H      -2.342780      6.924154      1.326665
  H      -2.793751      8.634364      1.274193
  H      -5.018869      9.376540      2.206118
  H      -6.756758      8.965372      3.926798
  H      -6.952233      6.710810      4.993619
  H      -2.946346      5.538335      5.150407
  H      -3.615921      5.336968      2.635238
  H     -10.564654     -1.428219      1.403883
  H     -10.861073     -1.504805      3.152623
  H     -11.045017     -2.969937      2.156841
  H      -8.584227     -2.974024      1.672340
  H      -8.871684     -3.044334      3.418080
  H      -7.771214     -0.869265      0.607746
  H      -6.460421      1.220007      0.907367
  H      -6.029522      2.103188      3.189309
  H      -6.187249      2.065831      7.835011
  H      -8.273207     -1.160260      4.874025
  N      -3.326990      1.736649      3.445988
  N      -3.270471      1.756037      2.242343
  H      -2.485780      2.307515      1.837739
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.775492595666
  N      -1.780005      0.674129      5.842251
  Mo     -3.490675      1.805942      5.283231
  N      -4.090685      2.232649      7.309782
  C      -3.660427      3.001137      8.451735
  C      -2.318346      2.501896      8.998461
  N      -1.247367      2.521136      8.024175
  C      -0.435215      1.351831      7.822833
  C      -0.450011      0.810712      6.368541
  C      -0.793309      3.786735      7.505804
  C      -0.898557      3.945480      5.961364
  N      -2.183413      3.554154      5.433835
  H       0.152719      1.457609      5.717998
  H       0.033676     -0.180773      6.377267
  H       0.621475      1.548506      8.089580
  H      -0.803160      0.559457      8.487528
  H      -0.721879      5.009006      5.727534
  H      -0.107364      3.371390      5.464651
  H      -1.386649      4.584194      7.973636
  H       0.265539      3.962862      7.775981
  H      -4.418534      2.962822      9.252821
  H      -3.564890      4.061625      8.158780
  H      -2.436690      1.468503      9.348771
  H      -2.070821      3.124769      9.881044
  C      -5.899343     -2.852935      9.620641
  C      -6.958038     -2.410553      8.599966
  C      -6.557605     -2.764585      7.192070
  C      -7.114427     -3.854462      6.509151
  C      -6.726814     -4.165029      5.199371
  C      -5.785750     -3.381221      4.543821
  C      -5.209708     -2.290039      5.218155
  C      -4.257553     -1.424339      4.500269
  O      -4.005997     -1.502378      3.309820
  N      -3.602064     -0.422509      5.309518
  C      -2.319690     -0.518055      5.607165
  C      -5.583718     -2.006138      6.538325
  C      -3.901927      7.364184     -0.180942
  C      -3.270830      7.568103      1.203643
  C      -4.258962      7.340648      2.318992
  C      -5.153914      8.349764      2.705542
  C      -6.122295      8.119152      3.685267
  C      -6.216157      6.871768      4.298666
  C      -5.311276      5.859478      3.949629
  C      -5.469101      4.517314      4.590375
  O      -6.568053      4.033408      4.822706
  N      -4.284340      3.827809      4.907821
  C      -3.118587      4.433643      5.154756
  C      -4.342584      6.101728      2.963252
  C     -10.412249     -2.011039      2.208747
  C      -8.944766     -2.374869      2.470682
  C      -8.083858     -1.152873      2.674257
  C      -7.518215     -0.475142      1.582604
  C      -6.755357      0.680306      1.766656
  C      -6.512052      1.161365      3.050156
  C      -7.055393      0.487592      4.153024
  C      -6.825161      0.917577      5.549967
  O      -7.654555      0.748059      6.441115
  N      -5.563181      1.468517      5.860203
  C      -5.350620      1.911591      7.110233
  C      -7.859419     -0.644407      3.954929
  H      -5.759211     -3.943260      9.599820
  H      -4.926583     -2.388476      9.394854
  H      -6.190243     -2.564289     10.640733
  H      -7.930617     -2.868699      8.832013
  H      -7.099235     -1.319478      8.663992
  H      -7.873214     -4.463670      7.006055
  H      -7.179976     -5.015542      4.687736
  H      -5.496497     -3.583592      3.512705
  H      -1.776115     -1.475776      5.602849
  H      -5.133913     -1.151794      7.043609
  H      -3.164590      7.538325     -0.977112
  H      -4.292064      6.341754     -0.290390
  H      -4.740308      8.058715     -0.334039
  H      -2.416918      6.883502      1.326203
  H      -2.871796      8.592269      1.273155
  H      -5.094339      9.329203      2.224988
  H      -6.810399      8.917298      3.967857
  H      -6.980379      6.667412      5.049251
  H      -2.970490      5.522514      5.172876
  H      -3.662328      5.301067      2.661149
  H     -10.501995     -1.379755      1.312856
  H     -10.833684     -1.450328      3.055594
  H     -11.020967     -2.913590      2.057175
  H      -8.552115     -2.957276      1.622258
  H      -8.873287     -3.017666      3.363023
  H      -7.681863     -0.860652      0.573268
  H      -6.338306      1.202690      0.904464
  H      -5.935937      2.070967      3.195841
  H      -6.160137      2.007375      7.845986
  H      -8.277504     -1.147621      4.828736
  N      -3.298973      1.727160      3.451461
  N      -3.217426      1.739922      2.248683
  H      -2.454712      2.328406      1.854649
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.775968334337
  N      -1.741549      0.672186      5.822947
  Mo     -3.467362      1.785449      5.290421
  N      -4.067262      2.180956      7.323647
  C      -3.638577      2.940184      8.472206
  C      -2.285646      2.452933      9.002902
  N      -1.220094      2.501913      8.023401
  C      -0.392458      1.347805      7.801018
  C      -0.410060      0.822812      6.339891
  C      -0.789314      3.780898      7.518077
  C      -0.901351      3.954636      5.975404
  N      -2.181885      3.549049      5.448806
  H       0.178783      1.485527      5.692710
  H       0.088069     -0.161495      6.334889
  H       0.663293      1.557450      8.061154
  H      -0.742827      0.541879      8.458781
  H      -0.742272      5.023340      5.752819
  H      -0.102103      3.398778      5.470920
  H      -1.395071      4.562597      7.996295
  H       0.267265      3.971684      7.787152
  H      -4.389564      2.881732      9.278726
  H      -3.558905      4.005170      8.191244
  H      -2.386353      1.413238      9.339897
  H      -2.041511      3.067365      9.892266
  C      -5.931378     -2.752332      9.632286
  C      -6.975414     -2.297918      8.602002
  C      -6.582174     -2.681801      7.199997
  C      -7.179777     -3.752715      6.521820
  C      -6.796750     -4.090079      5.217196
  C      -5.821200     -3.350696      4.560771
  C      -5.206486     -2.277105      5.229323
  C      -4.216757     -1.455281      4.512253
  O      -3.936982     -1.569892      3.330841
  N      -3.556974     -0.448560      5.311723
  C      -2.268568     -0.526498      5.586443
  C      -5.574554     -1.969415      6.545578
  C      -3.979948      7.306900     -0.173100
  C      -3.336429      7.520027      1.204322
  C      -4.313274      7.295583      2.330189
  C      -5.211633      8.301935      2.716030
  C      -6.170037      8.073308      3.706105
  C      -6.250335      6.830680      4.330937
  C      -5.341472      5.821708      3.982750
  C      -5.482584      4.483821      4.635724
  O      -6.574525      3.996625      4.891774
  N      -4.287691      3.801484      4.934090
  C      -3.128880      4.419040      5.176675
  C      -4.382983      6.061862      2.985821
  C     -10.391577     -1.966671      2.140958
  C      -8.930970     -2.349288      2.414512
  C      -8.057710     -1.139304      2.636285
  C      -7.471258     -0.461431      1.555674
  C      -6.695706      0.682473      1.756456
  C      -6.461868      1.151476      3.046297
  C      -7.025316      0.477360      4.138546
  C      -6.803812      0.895912      5.541184
  O      -7.645306      0.735402      6.422109
  N      -5.536996      1.426123      5.866499
  C      -5.326426      1.859729      7.120066
  C      -7.841212     -0.642797      3.923140
  H      -5.820099     -3.846157      9.628364
  H      -4.946000     -2.317241      9.402511
  H      -6.217185     -2.440525     10.646962
  H      -7.960395     -2.726276      8.838323
  H      -7.087825     -1.202574      8.648718
  H      -7.965654     -4.326561      7.018744
  H      -7.280873     -4.926045      4.709995
  H      -5.535126     -3.573340      3.532953
  H      -1.709779     -1.475028      5.564380
  H      -5.089744     -1.132202      7.047380
  H      -3.250714      7.479527     -0.977032
  H      -4.367985      6.282823     -0.274081
  H      -4.821880      7.998124     -0.321623
  H      -2.479165      6.838924      1.322884
  H      -2.939896      8.545797      1.264150
  H      -5.162755      9.277672      2.226815
  H      -6.860847      8.869363      3.987973
  H      -7.006529      6.627618      5.089927
  H      -2.993071      5.509483      5.197888
  H      -3.699845      5.263098      2.685399
  H     -10.465292     -1.326941      1.249585
  H     -10.815102     -1.408264      2.988299
  H     -11.008715     -2.861060      1.975878
  H      -8.536600     -2.929920      1.565645
  H      -8.875564     -2.999360      3.302685
  H      -7.628509     -0.837772      0.541878
  H      -6.262246      1.205673      0.902911
  H      -5.876229      2.052927      3.204421
  H      -6.137528      1.947427      7.855090
  H      -8.274657     -1.147815      4.788514
  N      -3.266283      1.717061      3.460873
  N      -3.159119      1.722343      2.259700
  H      -2.421341      2.347790      1.875493
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.775995406386
  N      -1.720576      0.673091      5.787612
  Mo     -3.469877      1.775713      5.293132
  N      -4.076436      2.127000      7.335783
  C      -3.638120      2.865709      8.491187
  C      -2.273274      2.380666      9.000576
  N      -1.217177      2.462666      8.013743
  C      -0.370198      1.328027      7.765032
  C      -0.385030      0.835153      6.295112
  C      -0.811928      3.760043      7.537148
  C      -0.926170      3.963669      6.000260
  N      -2.202280      3.548768      5.472615
  H       0.192800      1.514841      5.655415
  H       0.126670     -0.142293      6.265106
  H       0.682997      1.550759      8.026588
  H      -0.705947      0.504407      8.408068
  H      -0.785594      5.039922      5.800513
  H      -0.116618      3.434392      5.482896
  H      -1.436296      4.516655      8.030771
  H       0.241256      3.966857      7.810430
  H      -4.378267      2.790452      9.305446
  H      -3.559798      3.932861      8.219962
  H      -2.361624      1.334224      9.320943
  H      -2.024731      2.981461      9.897391
  C      -5.946616     -2.603838      9.644600
  C      -6.967305     -2.162201      8.588301
  C      -6.583493     -2.580371      7.194773
  C      -7.222706     -3.633353      6.528944
  C      -6.841381     -4.013992      5.235470
  C      -5.833640     -3.328081      4.571535
  C      -5.188071     -2.261156      5.220905
  C      -4.171070     -1.481633      4.499412
  O      -3.858254     -1.628828      3.330218
  N      -3.524985     -0.460943      5.284734
  C      -2.234664     -0.526126      5.537450
  C      -5.548715     -1.917059      6.527889
  C      -4.019791      7.297943     -0.161356
  C      -3.357705      7.479203      1.211974
  C      -4.328959      7.266458      2.345812
  C      -5.211338      8.283624      2.735170
  C      -6.166325      8.068938      3.732642
  C      -6.258706      6.830831      4.362411
  C      -5.362274      5.810573      4.013519
  C      -5.504975      4.478295      4.677295
  O      -6.596718      3.996865      4.943850
  N      -4.310737      3.790456      4.963900
  C      -3.153832      4.413389      5.211526
  C      -4.408925      6.034409      3.007157
  C     -10.379177     -1.996807      2.121111
  C      -8.909544     -2.363852      2.373721
  C      -8.040967     -1.153648      2.597187
  C      -7.441168     -0.467580      1.527232
  C      -6.648672      0.658140      1.748145
  C      -6.418329      1.106163      3.048437
  C      -7.004285      0.438337      4.127349
  C      -6.797847      0.843293      5.536947
  O      -7.658118      0.709252      6.403176
  N      -5.532389      1.356028      5.883300
  C      -5.333019      1.801367      7.131317
  C      -7.829522     -0.671080      3.888045
  H      -5.858890     -3.699688      9.667576
  H      -4.948561     -2.192195      9.422270
  H      -6.242913     -2.261030     10.645513
  H      -7.959443     -2.573166      8.827338
  H      -7.063697     -1.064570      8.606884
  H      -8.033176     -4.167433      7.031124
  H      -7.350781     -4.843819      4.743585
  H      -5.545565     -3.589670      3.553227
  H      -1.662106     -1.465365      5.497014
  H      -5.025184     -1.093407      7.019301
  H      -3.292988      7.460912     -0.969542
  H      -4.435747      6.286662     -0.272174
  H      -4.844247      8.012853     -0.294203
  H      -2.515733      6.776798      1.315637
  H      -2.934763      8.493929      1.277921
  H      -5.152410      9.257117      2.242709
  H      -6.845045      8.874238      4.017701
  H      -7.012874      6.641130      5.126675
  H      -3.026837      5.504699      5.240190
  H      -3.736069      5.226643      2.708422
  H     -10.480448     -1.360261      1.230129
  H     -10.792764     -1.444058      2.977063
  H     -10.986555     -2.899873      1.967880
  H      -8.522899     -2.942719      1.520121
  H      -8.836562     -3.011236      3.261731
  H      -7.594417     -0.828637      0.507188
  H      -6.199214      1.183952      0.904722
  H      -5.817821      1.995662      3.226181
  H      -6.143243      1.877732      7.867718
  H      -8.273449     -1.185281      4.744027
  N      -3.284411      1.723929      3.462140
  N      -3.176508      1.723532      2.261693
  H      -2.468506      2.378884      1.872869
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.776953236881
  N      -1.686289      0.671488      5.779750
  Mo     -3.443080      1.757037      5.305204
  N      -4.041853      2.094260      7.349088
  C      -3.608040      2.827691      8.511803
  C      -2.237445      2.351419      9.008545
  N      -1.184997      2.454888      8.018165
  C      -0.328461      1.331708      7.753479
  C      -0.350802      0.843263      6.278861
  C      -0.794062      3.758079      7.544839
  C      -0.915800      3.964931      6.007690
  N      -2.189926      3.542273      5.480728
  H       0.213120      1.535196      5.640257
  H       0.170576     -0.127978      6.243186
  H       0.724777      1.566459      8.002170
  H      -0.644652      0.499400      8.395274
  H      -0.782692      5.042062      5.809377
  H      -0.105169      3.440483      5.487712
  H      -1.421425      4.508717      8.044020
  H       0.257943      3.973296      7.814632
  H      -4.344097      2.734957      9.328492
  H      -3.547880      3.899978      8.255436
  H      -2.312097      1.300070      9.315496
  H      -1.992536      2.943237      9.912706
  C      -5.978534     -2.549665      9.653202
  C      -7.001630     -2.114543      8.595146
  C      -6.611328     -2.552010      7.207956
  C      -7.263189     -3.595649      6.538551
  C      -6.881832     -3.980225      5.246215
  C      -5.857438     -3.311415      4.589115
  C      -5.191814     -2.261556      5.246179
  C      -4.143200     -1.512076      4.534000
  O      -3.806245     -1.700557      3.376825
  N      -3.488905     -0.487625      5.310658
  C      -2.191769     -0.535026      5.539796
  C      -5.556079     -1.912121      6.552161
  C      -4.090145      7.234277     -0.158370
  C      -3.428106      7.449545      1.209933
  C      -4.390247      7.229635      2.349557
  C      -5.292441      8.233043      2.732805
  C      -6.238351      8.009208      3.736189
  C      -6.302114      6.774477      4.377648
  C      -5.388127      5.768811      4.032757
  C      -5.508151      4.439253      4.706094
  O      -6.591298      3.948868      4.991136
  N      -4.302294      3.764335      4.980353
  C      -3.151242      4.398722      5.219631
  C      -4.442613      6.003558      3.021848
  C     -10.364015     -1.906198      2.051934
  C      -8.911998     -2.312772      2.338500
  C      -8.020710     -1.120681      2.578835
  C      -7.397293     -0.452657      1.512642
  C      -6.596343      0.668316      1.734798
  C      -6.378189      1.125838      3.032313
  C      -6.981261      0.466188      4.109987
  C      -6.778626      0.874021      5.519876
  O      -7.645788      0.745578      6.379867
  N      -5.503395      1.361349      5.875563
  C      -5.300544      1.779268      7.135612
  C      -7.818626     -0.633799      3.871720
  H      -5.891945     -3.645066      9.691164
  H      -4.981327     -2.144313      9.419473
  H      -6.267939     -2.193310     10.651805
  H      -7.996458     -2.515256      8.838756
  H      -7.093168     -1.016156      8.599788
  H      -8.088374     -4.113404      7.033539
  H      -7.405960     -4.797572      4.748639
  H      -5.571704     -3.571062      3.569815
  H      -1.607522     -1.466550      5.485511
  H      -5.019336     -1.101741      7.046622
  H      -3.370466      7.402469     -0.971799
  H      -4.483374      6.211762     -0.252304
  H      -4.931250      7.928342     -0.297862
  H      -2.570055      6.767941      1.319566
  H      -3.029229      8.474870      1.261225
  H      -5.256304      9.202968      2.231111
  H      -6.932446      8.803199      4.015777
  H      -7.048677      6.575203      5.147010
  H      -3.032356      5.490987      5.246509
  H      -3.756183      5.206295      2.725492
  H     -10.422209     -1.262703      1.162073
  H     -10.786201     -1.345175      2.898233
  H     -10.992560     -2.790923      1.878077
  H      -8.518843     -2.896686      1.491344
  H      -8.877164     -2.967249      3.223743
  H      -7.543009     -0.820449      0.493992
  H      -6.132272      1.183703      0.892673
  H      -5.773210      2.011847      3.206540
  H      -6.115812      1.854998      7.867019
  H      -8.280551     -1.134708      4.725038
  N      -3.233307      1.702778      3.477229
  N      -3.095970      1.693628      2.279019
  H      -2.410322      2.377027      1.897693
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.777585513780
  N      -1.661037      0.676858      5.764364
  Mo     -3.430405      1.748964      5.312960
  N      -4.029229      2.066094      7.359020
  C      -3.594015      2.786862      8.529768
  C      -2.217168      2.313737      9.010935
  N      -1.169535      2.442192      8.017978
  C      -0.299638      1.333944      7.735753
  C      -0.324351      0.858502      6.255484
  C      -0.795035      3.754815      7.558128
  C      -0.920069      3.973384      6.023066
  N      -2.190878      3.543699      5.493920
  H       0.226295      1.563794      5.620330
  H       0.208037     -0.105942      6.207622
  H       0.751867      1.582043      7.978202
  H      -0.597853      0.490356      8.371485
  H      -0.796297      5.053106      5.833092
  H      -0.105573      3.460064      5.498428
  H      -1.430888      4.493295      8.064687
  H       0.254386      3.980722      7.829182
  H      -4.323566      2.676758      9.350113
  H      -3.544399      3.863237      8.288838
  H      -2.280690      1.256802      9.300723
  H      -1.972989      2.892514      9.923872
  C      -5.998196     -2.484130      9.659126
  C      -7.021306     -2.073074      8.591736
  C      -6.622809     -2.525655      7.210867
  C      -7.282104     -3.563280      6.538973
  C      -6.898725     -3.952547      5.248580
  C      -5.862388     -3.296718      4.596452
  C      -5.185151     -2.257521      5.258014
  C      -4.110574     -1.533796      4.555751
  O      -3.739453     -1.765119      3.416137
  N      -3.460885     -0.501542      5.324058
  C      -2.157580     -0.533915      5.530051
  C      -5.554243     -1.901899      6.561340
  C      -4.120730      7.195107     -0.159087
  C      -3.458457      7.424051      1.206864
  C      -4.417274      7.204801      2.349122
  C      -5.327725      8.203502      2.726305
  C      -6.270937      7.978755      3.731770
  C      -6.324216      6.747428      4.381267
  C      -5.402712      5.746961      4.041860
  C      -5.514392      4.419204      4.720112
  O      -6.593767      3.927944      5.016937
  N      -4.303664      3.750953      4.992471
  C      -3.158469      4.393760      5.233613
  C      -4.459209      5.983278      3.029375
  C     -10.365762     -1.865221      2.020305
  C      -8.918342     -2.286699      2.307006
  C      -8.018698     -1.103806      2.563851
  C      -7.384565     -0.434917      1.505166
  C      -6.579888      0.681750      1.737380
  C      -6.367789      1.132117      3.037840
  C      -6.977644      0.467208      4.109232
  C      -6.771646      0.864757      5.521552
  O      -7.636643      0.730145      6.382597
  N      -5.493813      1.348530      5.877372
  C      -5.287760      1.752745      7.142409
  C      -7.820954     -0.625667      3.861455
  H      -5.901874     -3.577918      9.714792
  H      -5.004027     -2.073678      9.422568
  H      -6.293589     -2.114754     10.651334
  H      -8.013692     -2.477813      8.838358
  H      -7.122917     -0.975440      8.579413
  H      -8.117232     -4.069935      7.028737
  H      -7.431290     -4.762748      4.748149
  H      -5.576034     -3.557839      3.577747
  H      -1.561335     -1.457109      5.463928
  H      -5.007536     -1.099842      7.057354
  H      -3.403005      7.362382     -0.974441
  H      -4.507811      6.169419     -0.245641
  H      -4.966183      7.883161     -0.302303
  H      -2.595438      6.749255      1.319687
  H      -3.066807      8.452563      1.250326
  H      -5.300257      9.170381      2.218179
  H      -6.971474      8.768817      4.006399
  H      -7.068997      6.546931      5.152060
  H      -3.047375      5.486822      5.261368
  H      -3.767491      5.189158      2.736958
  H     -10.414901     -1.209756      1.138654
  H     -10.787815     -1.311740      2.871671
  H     -11.000745     -2.742472      1.832339
  H      -8.526161     -2.862354      1.453775
  H      -8.892592     -2.954121      3.182957
  H      -7.526950     -0.796579      0.483885
  H      -6.109615      1.199537      0.900105
  H      -5.761050      2.015254      3.220045
  H      -6.103460      1.819555      7.874402
  H      -8.291827     -1.127671      4.708694
  N      -3.200778      1.693896      3.487497
  N      -3.039047      1.675912      2.292202
  H      -2.383461      2.389753      1.913438
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.778237319773
  N      -1.654282      0.689853      5.757254
  Mo     -3.436725      1.763796      5.323422
  N      -4.042824      2.075419      7.364782
  C      -3.606007      2.777941      8.547072
  C      -2.229625      2.291448      9.015996
  N      -1.183467      2.435465      8.022488
  C      -0.300534      1.339164      7.731201
  C      -0.317701      0.876432      6.245641
  C      -0.809792      3.753919      7.581314
  C      -0.925520      3.983485      6.048932
  N      -2.193614      3.557387      5.509666
  H       0.223226      1.593084      5.615358
  H       0.223940     -0.081511      6.187259
  H       0.747796      1.597898      7.976327
  H      -0.587367      0.485364      8.359067
  H      -0.800043      5.064084      5.865417
  H      -0.109445      3.473498      5.524195
  H      -1.450511      4.486639      8.090403
  H       0.236642      3.982447      7.861706
  H      -4.333917      2.656012      9.367180
  H      -3.555599      3.858489      8.325529
  H      -2.294416      1.228832      9.283609
  H      -1.982774      2.850193      9.940881
  C      -5.975783     -2.513433      9.671095
  C      -7.023504     -2.158148      8.607564
  C      -6.608672     -2.591137      7.224115
  C      -7.241692     -3.637255      6.539245
  C      -6.852764     -3.996919      5.241810
  C      -5.830493     -3.308383      4.599480
  C      -5.172289     -2.268305      5.277775
  C      -4.082983     -1.544700      4.591338
  O      -3.678266     -1.818796      3.471277
  N      -3.451170     -0.493836      5.343442
  C      -2.145591     -0.520265      5.530070
  C      -5.554706     -1.934945      6.583637
  C      -4.090985      7.203183     -0.181729
  C      -3.437973      7.437931      1.187745
  C      -4.403129      7.217574      2.324300
  C      -5.323103      8.212474      2.690370
  C      -6.271304      7.986636      3.690266
  C      -6.320864      6.757250      4.344631
  C      -5.391526      5.760789      4.015163
  C      -5.508197      4.434617      4.696202
  O      -6.592874      3.945931      4.981017
  N      -4.303787      3.765048      4.986539
  C      -3.154096      4.408037      5.238412
  C      -4.441887      5.999368      3.009316
  C     -10.405890     -1.819051      2.043433
  C      -8.963050     -2.258438      2.324835
  C      -8.049947     -1.084151      2.573654
  C      -7.410011     -0.435346      1.506881
  C      -6.599459      0.681012      1.724681
  C      -6.385231      1.149427      3.017738
  C      -6.996432      0.498237      4.097929
  C      -6.785093      0.901255      5.506670
  O      -7.644883      0.759734      6.372053
  N      -5.503684      1.382421      5.861805
  C      -5.300642      1.766422      7.136662
  C      -7.846419     -0.592970      3.866024
  H      -5.821001     -3.600311      9.729347
  H      -5.005634     -2.050733      9.432600
  H      -6.287018     -2.158540     10.663976
  H      -7.991297     -2.614532      8.862360
  H      -7.185773     -1.067706      8.593939
  H      -8.064389     -4.170202      7.022038
  H      -7.368589     -4.810527      4.729201
  H      -5.537701     -3.545775      3.576759
  H      -1.544934     -1.440749      5.463589
  H      -5.025218     -1.130254      7.090636
  H      -3.368956      7.369101     -0.993493
  H      -4.474678      6.175639     -0.264813
  H      -4.937532      7.888273     -0.332673
  H      -2.573890      6.765517      1.306340
  H      -3.050341      8.467861      1.233472
  H      -5.298771      9.177006      2.177559
  H      -6.979018      8.773205      3.956443
  H      -7.069952      6.555145      5.110826
  H      -3.039703      5.500715      5.265064
  H      -3.743670      5.208185      2.723951
  H     -10.451422     -1.166525      1.159458
  H     -10.817941     -1.257698      2.894514
  H     -11.053134     -2.688633      1.860793
  H      -8.581319     -2.838948      1.470316
  H      -8.945603     -2.927934      3.199216
  H      -7.555382     -0.809304      0.490552
  H      -6.127475      1.185143      0.879847
  H      -5.777547      2.033641      3.187255
  H      -6.121042      1.828177      7.864079
  H      -8.322069     -1.080009      4.718120
  N      -3.190774      1.693335      3.496869
  N      -3.032242      1.666948      2.302013
  H      -2.399315      2.394204      1.910154
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.779077581609
  N      -1.622993      0.682255      5.728548
  Mo     -3.424564      1.740091      5.328729
  N      -4.022254      2.026046      7.375360
  C      -3.579061      2.715875      8.562014
  C      -2.192159      2.237695      9.008127
  N      -1.158720      2.410945      8.005479
  C      -0.260357      1.333381      7.694260
  C      -0.284346      0.883958      6.204371
  C      -0.808721      3.741127      7.579921
  C      -0.934345      3.985519      6.050899
  N      -2.199683      3.546202      5.515746
  H       0.241799      1.611639      5.574398
  H       0.269171     -0.066870      6.134203
  H       0.785864      1.607762      7.931279
  H      -0.526033      0.468747      8.316423
  H      -0.825910      5.069767      5.877837
  H      -0.113154      3.493883      5.516647
  H      -1.460637      4.456337      8.099299
  H       0.234639      3.984695      7.859574
  H      -4.295423      2.574800      9.389054
  H      -3.540769      3.799526      8.354217
  H      -2.241475      1.170033      9.258771
  H      -1.941099      2.783978      9.939276
  C      -6.020923     -2.361714      9.670528
  C      -7.059651     -2.032540      8.590517
  C      -6.640776     -2.501003      7.220398
  C      -7.296595     -3.538292      6.544338
  C      -6.899791     -3.934450      5.259980
  C      -5.845170     -3.292905      4.622111
  C      -5.166063     -2.259908      5.290799
  C      -4.035909     -1.591841      4.617084
  O      -3.588470     -1.924910      3.528786
  N      -3.413091     -0.523636      5.348892
  C      -2.103882     -0.532835      5.507506
  C      -5.558188     -1.889147      6.582868
  C      -4.135202      7.188611     -0.155083
  C      -3.485840      7.427161      1.215576
  C      -4.449567      7.193299      2.350873
  C      -5.380450      8.177071      2.717873
  C      -6.326965      7.938825      3.716685
  C      -6.363614      6.708426      4.369056
  C      -5.423277      5.722195      4.038740
  C      -5.525575      4.394644      4.719332
  O      -6.604028      3.898033      5.012996
  N      -4.313460      3.734341      5.001604
  C      -3.169972      4.387883      5.251638
  C      -4.475588      5.972807      3.033780
  C     -10.385295     -1.787089      1.992267
  C      -8.950865     -2.245353      2.287814
  C      -8.023897     -1.085367      2.548646
  C      -7.362916     -0.440490      1.491558
  C      -6.538733      0.662327      1.723268
  C      -6.331233      1.119975      3.021698
  C      -6.963378      0.474522      4.092384
  C      -6.760323      0.868167      5.504254
  O      -7.628530      0.732699      6.361988
  N      -5.478491      1.338529      5.870981
  C      -5.278687      1.714243      7.148137
  C      -7.827512     -0.602528      3.844673
  H      -5.873068     -3.447414      9.760272
  H      -5.045884     -1.911237      9.427018
  H      -6.337677     -1.977083     10.650393
  H      -8.030382     -2.479630      8.850581
  H      -7.218356     -0.942228      8.546685
  H      -8.141612     -4.037682      7.024455
  H      -7.432952     -4.741587      4.755071
  H      -5.542089     -3.561745      3.610353
  H      -1.491349     -1.444039      5.426885
  H      -5.007640     -1.093469      7.083628
  H      -3.413574      7.361764     -0.965687
  H      -4.509741      6.158108     -0.240283
  H      -4.987595      7.866245     -0.306410
  H      -2.614584      6.763892      1.333416
  H      -3.109251      8.460998      1.264288
  H      -5.365893      9.142654      2.206740
  H      -7.043325      8.717176      3.983854
  H      -7.110554      6.497047      5.134796
  H      -3.066705      5.481692      5.278818
  H      -3.768105      5.190280      2.747662
  H     -10.415473     -1.135481      1.106969
  H     -10.797062     -1.219874      2.839574
  H     -11.041439     -2.648950      1.805072
  H      -8.568957     -2.831498      1.437254
  H      -8.951156     -2.914102      3.162939
  H      -7.502657     -0.807059      0.471722
  H      -6.050499      1.163971      0.886297
  H      -5.711616      1.994485      3.201595
  H      -6.098374      1.766805      7.876891
  H      -8.319594     -1.085609      4.689994
  N      -3.176662      1.673511      3.502356
  N      -3.008960      1.638518      2.309240
  H      -2.409352      2.388719      1.909036
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.779648035674
  N      -1.603528      0.685005      5.706360
  Mo     -3.421048      1.738137      5.317887
  N      -4.031966      2.013006      7.363001
  C      -3.585556      2.685167      8.556458
  C      -2.195175      2.205251      8.992077
  N      -1.167112      2.400703      7.988529
  C      -0.252199      1.338280      7.673951
  C      -0.266229      0.901312      6.181837
  C      -0.831939      3.742258      7.585397
  C      -0.953452      4.005521      6.060358
  N      -2.211187      3.551649      5.517972
  H       0.251354      1.638343      5.555867
  H       0.299667     -0.042882      6.104153
  H       0.789025      1.623323      7.920607
  H      -0.511401      0.466052      8.288050
  H      -0.862882      5.093582      5.900348
  H      -0.122017      3.535346      5.521970
  H      -1.498959      4.439890      8.109279
  H       0.205741      3.997392      7.876386
  H      -4.297556      2.529326      9.384358
  H      -3.548152      3.771259      8.362431
  H      -2.240868      1.133158      9.224403
  H      -1.943305      2.736484      9.931404
  C      -6.023740     -2.291881      9.660559
  C      -7.064576     -1.985214      8.576948
  C      -6.647483     -2.453024      7.207326
  C      -7.313528     -3.485521      6.535693
  C      -6.911450     -3.902074      5.259940
  C      -5.838450     -3.287500      4.627898
  C      -5.155739     -2.250045      5.287784
  C      -3.997794     -1.617368      4.631010
  O      -3.503048     -1.996428      3.577864
  N      -3.399239     -0.526966      5.345065
  C      -2.079779     -0.530317      5.493017
  C      -5.558268     -1.853721      6.567377
  C      -4.072880      7.253312     -0.131707
  C      -3.446620      7.468132      1.253590
  C      -4.429523      7.214435      2.368518
  C      -5.370886      8.188195      2.731747
  C      -6.333782      7.931336      3.710860
  C      -6.376389      6.693245      4.346497
  C      -5.424834      5.715845      4.021019
  C      -5.528795      4.379093      4.683149
  O      -6.608209      3.866235      4.943050
  N      -4.316824      3.729179      4.985324
  C      -3.187871      4.387423      5.252136
  C      -4.461819      5.983732      3.035074
  C     -10.422220     -1.820171      2.044248
  C      -8.978503     -2.278303      2.295191
  C      -8.044460     -1.123185      2.545721
  C      -7.392186     -0.468742      1.487319
  C      -6.556415      0.623954      1.721419
  C      -6.331585      1.064738      3.024093
  C      -6.959615      0.417553      4.094463
  C      -6.752113      0.805379      5.505940
  O      -7.615174      0.667528      6.368882
  N      -5.478104      1.297119      5.866235
  C      -5.283401      1.684864      7.138716
  C      -7.829441     -0.654458      3.842041
  H      -5.862277     -3.375393      9.753942
  H      -5.052853     -1.828701      9.421883
  H      -6.351238     -1.908204     10.636993
  H      -8.027126     -2.449105      8.839007
  H      -7.241097     -0.897909      8.529365
  H      -8.165064     -3.972341      7.017259
  H      -7.449109     -4.709697      4.760921
  H      -5.521165     -3.582889      3.628106
  H      -1.461388     -1.437519      5.418268
  H      -5.002415     -1.057250      7.065914
  H      -3.337286      7.439988     -0.926655
  H      -4.444845      6.224460     -0.241366
  H      -4.922923      7.932930     -0.286654
  H      -2.577596      6.802363      1.374254
  H      -3.069623      8.500368      1.326683
  H      -5.351472      9.160229      2.233252
  H      -7.058477      8.702595      3.976292
  H      -7.135706      6.469412      5.096296
  H      -3.096971      5.482167      5.285028
  H      -3.744594      5.209413      2.751455
  H     -10.482226     -1.164202      1.163720
  H     -10.807875     -1.259536      2.908052
  H     -11.080768     -2.683359      1.872454
  H      -8.621368     -2.858787      1.430076
  H      -8.953625     -2.951386      3.166592
  H      -7.544889     -0.822661      0.464749
  H      -6.073669      1.131078      0.884736
  H      -5.704250      1.933699      3.208411
  H      -6.098986      1.725112      7.872090
  H      -8.312891     -1.143788      4.689976
  N      -3.171093      1.672220      3.490876
  N      -3.010659      1.634428      2.297832
  H      -2.445265      2.402637      1.883552
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.780376898554
  N      -1.590300      0.686532      5.686974
  Mo     -3.420069      1.730742      5.327889
  N      -4.024155      1.995018      7.373936
  C      -3.571491      2.653103      8.573070
  C      -2.175249      2.172562      8.988220
  N      -1.156842      2.388383      7.977706
  C      -0.231138      1.340040      7.647300
  C      -0.251421      0.914057      6.150741
  C      -0.834046      3.736381      7.587386
  C      -0.960177      4.008993      6.064905
  N      -2.216206      3.549650      5.523483
  H       0.251061      1.662614      5.526260
  H       0.324831     -0.022186      6.061769
  H       0.808347      1.636889      7.886784
  H      -0.472887      0.459098      8.256220
  H      -0.877398      5.098393      5.910516
  H      -0.126925      3.547209      5.521902
  H      -1.505746      4.424218      8.118203
  H       0.201709      3.998176      7.879118
  H      -4.275343      2.482938      9.405153
  H      -3.541563      3.742107      8.394531
  H      -2.213782      1.096482      9.202610
  H      -1.917264      2.688920      9.934151
  C      -6.035856     -2.260723      9.676149
  C      -7.081741     -1.974803      8.591541
  C      -6.659375     -2.447020      7.224515
  C      -7.332022     -3.470518      6.545725
  C      -6.924186     -3.889391      5.272327
  C      -5.839046     -3.285651      4.650113
  C      -5.151137     -2.255824      5.316302
  C      -3.968548     -1.650109      4.676350
  O      -3.443257     -2.076137      3.655578
  N      -3.378066     -0.541946      5.366721
  C      -2.059476     -0.532631      5.485057
  C      -5.558834     -1.858815      6.594022
  C      -4.094715      7.246587     -0.127937
  C      -3.473309      7.466109      1.258855
  C      -4.456741      7.203934      2.371468
  C      -5.406828      8.170312      2.732349
  C      -6.369395      7.906528      3.709757
  C      -6.402772      6.668476      4.346101
  C      -5.442954      5.698384      4.022784
  C      -5.539764      4.362845      4.688437
  O      -6.617968      3.846920      4.948491
  N      -4.325511      3.717261      4.991425
  C      -3.193897      4.381107      5.254859
  C      -4.480314      5.973423      3.038481
  C     -10.415595     -1.760113      2.005015
  C      -8.986260     -2.245268      2.285802
  C      -8.033945     -1.105063      2.536042
  C      -7.355317     -0.478917      1.477703
  C      -6.502261      0.601185      1.708320
  C      -6.286976      1.057411      3.007241
  C      -6.942686      0.438548      4.077769
  C      -6.750250      0.840277      5.488192
  O      -7.630954      0.733339      6.337160
  N      -5.468855      1.300418      5.865940
  C      -5.277596      1.677030      7.143671
  C      -7.828455     -0.621356      3.828951
  H      -5.861311     -3.341390      9.778429
  H      -5.070761     -1.788318      9.432999
  H      -6.366284     -1.873174     10.650150
  H      -8.037888     -2.448684      8.858824
  H      -7.272868     -0.890266      8.536268
  H      -8.192381     -3.948879      7.020031
  H      -7.466636     -4.690256      4.767543
  H      -5.513926     -3.585300      3.653974
  H      -1.434241     -1.434161      5.401368
  H      -4.995140     -1.073941      7.100318
  H      -3.358976      7.438188     -0.921529
  H      -4.458940      6.214889     -0.237085
  H      -4.949470      7.919813     -0.284888
  H      -2.599211      6.807333      1.381034
  H      -3.105385      8.501432      1.334193
  H      -5.394484      9.142131      2.233177
  H      -7.100740      8.672100      3.973389
  H      -7.160870      6.438713      5.095308
  H      -3.104776      5.476105      5.284548
  H      -3.755784      5.205114      2.756872
  H     -10.447252     -1.115076      1.114975
  H     -10.803695     -1.180009      2.854718
  H     -11.089579     -2.611384      1.833298
  H      -8.627184     -2.843633      1.433805
  H      -8.991416     -2.908409      3.164849
  H      -7.500433     -0.845227      0.458443
  H      -5.998110      1.086627      0.871310
  H      -5.647246      1.917728      3.185751
  H      -6.096638      1.718908      7.873074
  H      -8.332153     -1.089792      4.676503
  N      -3.168499      1.657253      3.500520
  N      -3.006292      1.607737      2.308350
  H      -2.474782      2.392023      1.879830
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.780897616362
  N      -1.568770      0.693574      5.671163
  Mo     -3.411250      1.726363      5.330593
  N      -4.016735      1.983883      7.375453
  C      -3.562745      2.627097      8.582359
  C      -2.162199      2.147577      8.982534
  N      -1.151462      2.384012      7.968578
  C      -0.211875      1.350481      7.629780
  C      -0.230431      0.934058      6.129975
  C      -0.841864      3.739340      7.592802
  C      -0.969329      4.022698      6.073026
  N      -2.220198      3.553367      5.527592
  H       0.258462      1.694103      5.508984
  H       0.358016      0.006321      6.032560
  H       0.823972      1.659551      7.869256
  H      -0.440256      0.461852      8.232815
  H      -0.898126      5.113793      5.925693
  H      -0.130954      3.573183      5.527646
  H      -1.521361      4.415415      8.128750
  H       0.190418      4.009357      7.889178
  H      -4.261195      2.440131      9.415440
  H      -3.541216      3.719037      8.421289
  H      -2.194282      1.067855      9.178751
  H      -1.901772      2.649522      9.935618
  C      -6.056766     -2.228778      9.677031
  C      -7.103195     -1.963585      8.587626
  C      -6.669132     -2.435597      7.223526
  C      -7.346335     -3.449252      6.534328
  C      -6.929648     -3.868916      5.264169
  C      -5.829584     -3.277133      4.656768
  C      -5.137062     -2.256924      5.332859
  C      -3.930420     -1.676171      4.713206
  O      -3.374496     -2.145971      3.727279
  N      -3.351448     -0.550516      5.382116
  C      -2.029699     -0.528992      5.480509
  C      -5.555263     -1.857456      6.606794
  C      -4.078882      7.261068     -0.121783
  C      -3.471895      7.477176      1.271891
  C      -4.463614      7.201736      2.373769
  C      -5.424709      8.158856      2.730864
  C      -6.393776      7.882621      3.698242
  C      -6.422609      6.641014      4.328238
  C      -5.452151      5.680377      4.008786
  C      -5.544582      4.341088      4.667779
  O      -6.621619      3.815243      4.912361
  N      -4.328472      3.705837      4.984421
  C      -3.202453      4.377885      5.254138
  C      -4.483292      5.968055      3.034363
  C     -10.434452     -1.732027      2.014450
  C      -9.009298     -2.234620      2.285512
  C      -8.044399     -1.105033      2.536958
  C      -7.360009     -0.486598      1.478151
  C      -6.496093      0.585579      1.707854
  C      -6.276581      1.041129      3.005924
  C      -6.937352      0.428211      4.077257
  C      -6.742513      0.831349      5.486795
  O      -7.621278      0.721318      6.337394
  N      -5.460234      1.292633      5.863535
  C      -5.268863      1.661625      7.143826
  C      -7.833031     -0.623403      3.830102
  H      -5.865735     -3.306060      9.785311
  H      -5.098208     -1.743004      9.436045
  H      -6.396629     -1.842039     10.648186
  H      -8.052574     -2.451045      8.854474
  H      -7.311701     -0.882367      8.527547
  H      -8.217229     -3.918707      6.998118
  H      -7.476355     -4.661154      4.750382
  H      -5.494439     -3.580496      3.665083
  H      -1.397817     -1.425552      5.395615
  H      -4.988143     -1.082008      7.122662
  H      -3.337518      7.462652     -0.907607
  H      -4.434143      6.227087     -0.239691
  H      -4.937256      7.928733     -0.282702
  H      -2.594209      6.823971      1.398171
  H      -3.112333      8.514699      1.356684
  H      -5.415859      9.133240      2.236639
  H      -7.133599      8.640960      3.959065
  H      -7.185210      6.401391      5.069749
  H      -3.120722      5.473424      5.284045
  H      -3.749985      5.207080      2.755465
  H     -10.462613     -1.082112      1.127866
  H     -10.812323     -1.151873      2.868690
  H     -11.118953     -2.574646      1.841599
  H      -8.660613     -2.831432      1.428163
  H      -9.018299     -2.903522      3.160196
  H      -7.509791     -0.851799      0.459198
  H      -5.987909      1.065690      0.870141
  H      -5.630856      1.896759      3.183261
  H      -6.087580      1.694560      7.874243
  H      -8.340957     -1.085925      4.678058
  N      -3.152145      1.647249      3.503752
  N      -2.986482      1.590849      2.312509
  H      -2.495727      2.395315      1.872661
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.781321120721
  N      -1.557182      0.704709      5.656340
  Mo     -3.406585      1.727698      5.319379
  N      -4.021492      1.992661      7.358964
  C      -3.571643      2.619553      8.576610
  C      -2.170252      2.138521      8.969588
  N      -1.162870      2.389464      7.955260
  C      -0.210089      1.367078      7.617594
  C      -0.221082      0.958044      6.115656
  C      -0.860216      3.750056      7.591624
  C      -0.983856      4.041266      6.073628
  N      -2.227146      3.561024      5.519598
  H       0.255195      1.730234      5.500367
  H       0.380484      0.039506      6.012587
  H       0.821555      1.684860      7.863036
  H      -0.432836      0.473350      8.215211
  H      -0.923907      5.133501      5.931250
  H      -0.138326      3.601945      5.530727
  H      -1.546290      4.417964      8.129390
  H       0.168690      4.023873      7.895666
  H      -4.270448      2.416260      9.405698
  H      -3.557271      3.714428      8.434817
  H      -2.201505      1.055920      9.149500
  H      -1.909775      2.626968      9.929721
  C      -6.056038     -2.247387      9.689507
  C      -7.108077     -1.998275      8.601395
  C      -6.663311     -2.456897      7.235156
  C      -7.339085     -3.465421      6.536549
  C      -6.916261     -3.878482      5.266582
  C      -5.811172     -3.285370      4.669819
  C      -5.121001     -2.269331      5.353962
  C      -3.902360     -1.698045      4.747494
  O      -3.324160     -2.200165      3.789898
  N      -3.336637     -0.551233      5.390443
  C      -2.011060     -0.520630      5.483162
  C      -5.545860     -1.874444      6.627908
  C      -4.000235      7.334443     -0.105294
  C      -3.425846      7.530919      1.304927
  C      -4.439177      7.229754      2.379936
  C      -5.416099      8.173244      2.731403
  C      -6.402539      7.874177      3.673950
  C      -6.433191      6.622498      4.284326
  C      -5.448056      5.675396      3.970436
  C      -5.542533      4.325468      4.607908
  O      -6.620289      3.783485      4.810214
  N      -4.328765      3.702204      4.953810
  C      -3.211500      4.379753      5.235202
  C      -4.462003      5.986251      3.020792
  C     -10.478403     -1.725506      2.062633
  C      -9.055112     -2.244485      2.311843
  C      -8.076064     -1.123331      2.548261
  C      -7.393065     -0.522022      1.479690
  C      -6.516108      0.543308      1.694502
  C      -6.284561      1.009805      2.986209
  C      -6.945229      0.412962      4.067034
  C      -6.746123      0.832526      5.472221
  O      -7.625069      0.733710      6.323815
  N      -5.462396      1.294645      5.845295
  C      -5.271808      1.662706      7.125783
  C      -7.851591     -0.632308      3.836234
  H      -5.840145     -3.320635      9.791142
  H      -5.109125     -1.739084      9.451922
  H      -6.404121     -1.875023     10.663441
  H      -8.046915     -2.506606      8.866263
  H      -7.339415     -0.921177      8.548389
  H      -8.213423     -3.934830      6.993730
  H      -7.461673     -4.665866      4.743971
  H      -5.467924     -3.587929      3.680550
  H      -1.374703     -1.414802      5.410438
  H      -4.982174     -1.103675      7.153401
  H      -3.244516      7.558223     -0.871171
  H      -4.341403      6.298887     -0.249568
  H      -4.862102      7.996119     -0.272352
  H      -2.545964      6.882340      1.439248
  H      -3.076584      8.569606      1.415294
  H      -5.405708      9.155401      2.252789
  H      -7.154264      8.622131      3.930678
  H      -7.208794      6.364633      5.006010
  H      -3.135564      5.475611      5.267315
  H      -3.716180      5.235935      2.745977
  H     -10.510015     -1.074177      1.177203
  H     -10.837509     -1.141209      2.922120
  H     -11.175807     -2.559349      1.898893
  H      -8.725557     -2.843443      1.448487
  H      -9.058318     -2.914709      3.185557
  H      -7.554486     -0.894497      0.465187
  H      -6.008147      1.010161      0.849084
  H      -5.631710      1.861520      3.150958
  H      -6.090433      1.688022      7.856822
  H      -8.358070     -1.082054      4.691543
  N      -3.145096      1.642133      3.492842
  N      -2.987719      1.582693      2.300610
  H      -2.543069      2.407166      1.848460
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.781651521689
  N      -1.534376      0.703008      5.627132
  Mo     -3.395186      1.712338      5.318732
  N      -4.006672      1.957733      7.361096
  C      -3.551990      2.566448      8.585921
  C      -2.142644      2.091423      8.957602
  N      -1.147268      2.368152      7.937548
  C      -0.181941      1.362914      7.583517
  C      -0.197470      0.969258      6.077184
  C      -0.863058      3.737803      7.592243
  C      -0.993834      4.046031      6.078569
  N      -2.232367      3.554863      5.523657
  H       0.263075      1.754409      5.466639
  H       0.416182      0.060200      5.959770
  H       0.846769      1.692410      7.825569
  H      -0.388751      0.460039      8.172993
  H      -0.949420      5.140560      5.948476
  H      -0.143303      3.624649      5.529074
  H      -1.557115      4.389029      8.140039
  H       0.162822      4.020872      7.898172
  H      -4.241122      2.340917      9.417228
  H      -3.549397      3.663821      8.463982
  H      -2.163416      1.005558      9.118951
  H      -1.876623      2.565273      9.923398
  C      -6.099665     -2.131046      9.692804
  C      -7.139278     -1.909296      8.587328
  C      -6.682109     -2.393944      7.233897
  C      -7.367678     -3.399041      6.540162
  C      -6.935966     -3.838576      5.282219
  C      -5.811712     -3.275804      4.692366
  C      -5.112169     -2.262459      5.370281
  C      -3.870250     -1.730389      4.776859
  O      -3.268095     -2.277821      3.859001
  N      -3.307758     -0.569109      5.391302
  C      -1.980463     -0.526573      5.462139
  C      -5.546750     -1.839825      6.631898
  C      -4.021464      7.347502     -0.080842
  C      -3.451400      7.536837      1.332079
  C      -4.465134      7.221326      2.402713
  C      -5.448429      8.155869      2.759315
  C      -6.434917      7.843530      3.697762
  C      -6.458896      6.587527      4.299180
  C      -5.467051      5.649054      3.980374
  C      -5.552843      4.294089      4.608551
  O      -6.626358      3.740656      4.801251
  N      -4.334733      3.680686      4.957106
  C      -3.223449      4.366236      5.240567
  C      -4.481506      5.972910      3.034494
  C     -10.470442     -1.708929      2.040084
  C      -9.054309     -2.245138      2.295011
  C      -8.061850     -1.136620      2.534545
  C      -7.361494     -0.549132      1.469478
  C      -6.471671      0.504083      1.687836
  C      -6.245828      0.973011      2.979955
  C      -6.923713      0.391480      4.057583
  C      -6.733566      0.818815      5.462346
  O      -7.624470      0.745822      6.303612
  N      -5.446214      1.260738      5.846765
  C      -5.256616      1.625601      7.127912
  C      -7.841717     -0.643029      3.822436
  H      -5.881602     -3.201257      9.819141
  H      -5.151575     -1.624426      9.457030
  H      -6.460947     -1.739920     10.654381
  H      -8.078869     -2.415502      8.853583
  H      -7.373772     -0.834399      8.509803
  H      -8.256528     -3.845327      6.992504
  H      -7.488988     -4.623194      4.763539
  H      -5.460026     -3.601204      3.713286
  H      -1.337664     -1.415400      5.382396
  H      -4.974951     -1.071671      7.153830
  H      -3.265668      7.582512     -0.843287
  H      -4.355051      6.310822     -0.234286
  H      -4.887505      8.004531     -0.244524
  H      -2.567630      6.892971      1.463558
  H      -3.108881      8.576851      1.450965
  H      -5.443276      9.141546      2.287911
  H      -7.191933      8.584798      3.958349
  H      -7.234033      6.319430      5.017618
  H      -3.156072      5.462543      5.275745
  H      -3.730750      5.229134      2.755554
  H     -10.491011     -1.058132      1.153939
  H     -10.824925     -1.119385      2.897924
  H     -11.177365     -2.534399      1.874897
  H      -8.729411     -2.849389      1.433619
  H      -9.068630     -2.913791      3.169310
  H      -7.519522     -0.923140      0.454991
  H      -5.949668      0.960348      0.845219
  H      -5.583238      1.816927      3.146362
  H      -6.074159      1.643245      7.860247
  H      -8.362358     -1.081871      4.675179
  N      -3.135419      1.632831      3.492310
  N      -2.972897      1.569533      2.300966
  H      -2.572875      2.411952      1.840527
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.781933247416
  N      -1.522718      0.712986      5.611056
  Mo     -3.391008      1.709650      5.309472
  N      -4.006935      1.957242      7.349680
  C      -3.553751      2.549553      8.583601
  C      -2.141654      2.075862      8.946116
  N      -1.151635      2.366771      7.924713
  C      -0.175179      1.373166      7.567324
  C      -0.186826      0.990150      6.058421
  C      -0.876511      3.741232      7.590838
  C      -1.007439      4.057873      6.079526
  N      -2.240019      3.557951      5.518736
  H       0.261040      1.786173      5.453062
  H       0.437964      0.090001      5.931580
  H       0.849980      1.710659      7.813130
  H      -0.375250      0.464690      8.150496
  H      -0.974025      5.153499      5.956124
  H      -0.151355      3.648255      5.529813
  H      -1.575996      4.383152      8.142566
  H       0.146871      4.028812      7.900811
  H      -4.240742      2.306684      9.411738
  H      -3.558586      3.648702      8.479587
  H      -2.159086      0.988124      9.095301
  H      -1.873478      2.539697      9.916164
  C      -6.124798     -2.113913      9.700137
  C      -7.151912     -1.902124      8.581269
  C      -6.679316     -2.388057      7.233475
  C      -7.368373     -3.384319      6.529929
  C      -6.928072     -3.826199      5.276141
  C      -5.790471     -3.275163      4.700810
  C      -5.088088     -2.270458      5.387861
  C      -3.834575     -1.751638      4.806403
  O      -3.214642     -2.325347      3.916366
  N      -3.285641     -0.571767      5.394178
  C      -1.960276     -0.519983      5.461945
  C      -5.531490     -1.844831      6.645446
  C      -3.980286      7.393963     -0.065181
  C      -3.427896      7.568044      1.356596
  C      -4.452972      7.236731      2.411338
  C      -5.443706      8.163535      2.767920
  C      -6.439595      7.836594      3.691275
  C      -6.466108      6.573118      4.277321
  C      -5.467291      5.642427      3.958565
  C      -5.554842      4.278263      4.567253
  O      -6.627128      3.711808      4.725161
  N      -4.339577      3.673013      4.936692
  C      -3.232764      4.364140      5.232003
  C      -4.472368      5.981078      3.027856
  C     -10.499521     -1.705867      2.078725
  C      -9.083952     -2.254957      2.307887
  C      -8.079580     -1.155741      2.540704
  C      -7.374432     -0.580653      1.472199
  C      -6.474695      0.465697      1.684691
  C      -6.244387      0.939076      2.974112
  C      -6.925779      0.368012      4.055271
  C      -6.729063      0.799819      5.457540
  O      -7.613902      0.718927      6.304639
  N      -5.444025      1.255261      5.835141
  C      -5.254318      1.615979      7.116902
  C      -7.853419     -0.658733      3.826320
  H      -5.898491     -3.181966      9.830222
  H      -5.178430     -1.598458      9.476764
  H      -6.501975     -1.725621     10.656682
  H      -8.091226     -2.413421      8.838490
  H      -7.392566     -0.828835      8.498967
  H      -8.267035     -3.820908      6.972150
  H      -7.483947     -4.603075      4.748960
  H      -5.431785     -3.602662      3.725050
  H      -1.312984     -1.406332      5.393095
  H      -4.957649     -1.083905      7.175202
  H      -3.217459      7.645033     -0.815402
  H      -4.304229      6.357065     -0.237047
  H      -4.849049      8.047135     -0.229746
  H      -2.543432      6.925706      1.490853
  H      -3.090262      8.607729      1.491503
  H      -5.436901      9.154932      2.308728
  H      -7.202248      8.572009      3.951884
  H      -7.248903      6.293658      4.983023
  H      -3.170300      5.460510      5.272067
  H      -3.716380      5.242705      2.748700
  H     -10.526995     -1.046746      1.198946
  H     -10.836859     -1.120934      2.946584
  H     -11.215700     -2.523859      1.916613
  H      -8.776615     -2.854632      1.436995
  H      -9.089597     -2.930561      3.177073
  H      -7.537567     -0.957778      0.459711
  H      -5.949579      0.913218      0.839277
  H      -5.576200      1.779109      3.136819
  H      -6.070041      1.620889      7.851561
  H      -8.377752     -1.088809      4.681168
  N      -3.129953      1.630253      3.483749
  N      -2.969325      1.567771      2.291738
  H      -2.617231      2.428478      1.825331
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.782131109736
  N      -1.513902      0.718004      5.587596
  Mo     -3.385120      1.704074      5.296030
  N      -4.005328      1.946169      7.335127
  C      -3.551718      2.518259      8.579134
  C      -2.137382      2.044877      8.930806
  N      -1.151973      2.354908      7.910419
  C      -0.166197      1.373966      7.543837
  C      -0.178628      1.003632      6.031331
  C      -0.888261      3.735574      7.590793
  C      -1.019953      4.065316      6.082138
  N      -2.246849      3.558693      5.514165
  H       0.257670      1.810178      5.432047
  H       0.454964      0.111585      5.893213
  H       0.856141      1.719530      7.789906
  H      -0.356488      0.458717      8.119585
  H      -0.997436      5.162290      5.969075
  H      -0.158650      3.669506      5.530730
  H      -1.593999      4.365604      8.148065
  H       0.132253      4.028655      7.904912
  H      -4.236021      2.256554      9.403774
  H      -3.562840      3.619066      8.495498
  H      -2.149999      0.954988      9.064405
  H      -1.867751      2.495520      9.906735
  C      -6.146391     -2.061734      9.707239
  C      -7.166564     -1.872997      8.578103
  C      -6.683504     -2.373631      7.239675
  C      -7.373850     -3.371217      6.538702
  C      -6.928681     -3.824371      5.291059
  C      -5.784833     -3.282790      4.718632
  C      -5.081741     -2.276856      5.402702
  C      -3.821764     -1.770264      4.824458
  O      -3.194834     -2.364102      3.952594
  N      -3.275010     -0.578234      5.389467
  C      -1.946886     -0.518945      5.453138
  C      -5.528933     -1.841247      6.655461
  C      -3.950687      7.449804     -0.039097
  C      -3.413751      7.609851      1.390183
  C      -4.446779      7.258585      2.430444
  C      -5.445024      8.175359      2.792240
  C      -6.447398      7.829817      3.701547
  C      -6.473573      6.557182      4.267780
  C      -5.467800      5.636055      3.943600
  C      -5.554386      4.261191      4.528754
  O      -6.623697      3.681360      4.653991
  N      -4.341616      3.664694      4.918150
  C      -3.243585      4.360605      5.223651
  C      -4.466087      5.993539      3.027384
  C     -10.512023     -1.718759      2.101126
  C      -9.099659     -2.276276      2.328514
  C      -8.086247     -1.182276      2.547656
  C      -7.368474     -0.634002      1.473602
  C      -6.460664      0.408298      1.672742
  C      -6.234222      0.902625      2.954708
  C      -6.927327      0.357154      4.041662
  C      -6.733105      0.811331      5.436874
  O      -7.624596      0.755389      6.278946
  N      -5.443241      1.253140      5.816272
  C      -5.252698      1.607089      7.099698
  C      -7.864128     -0.663756      3.825589
  H      -5.910050     -3.125720      9.851918
  H      -5.203772     -1.538869      9.485509
  H      -6.535201     -1.666110     10.656071
  H      -8.104460     -2.386871      8.835313
  H      -7.414387     -0.802591      8.479374
  H      -8.277640     -3.799310      6.978731
  H      -7.485244     -4.602064      4.765809
  H      -5.422258     -3.619186      3.747380
  H      -1.294900     -1.402237      5.390011
  H      -4.952762     -1.080660      7.183193
  H      -3.182954      7.718153     -0.778277
  H      -4.262939      6.412341     -0.228237
  H      -4.823910      8.097061     -0.203413
  H      -2.526400      6.971621      1.525237
  H      -3.084150      8.649924      1.541055
  H      -5.438868      9.173813      2.348602
  H      -7.215636      8.557822      3.966500
  H      -7.261630      6.263388      4.961766
  H      -3.187133      5.457108      5.267731
  H      -3.704092      5.262849      2.744105
  H     -10.537211     -1.065436      1.216950
  H     -10.841672     -1.124906      2.965907
  H     -11.235148     -2.532224      1.947546
  H      -8.800080     -2.884968      1.461215
  H      -9.105646     -2.945180      3.203331
  H      -7.528856     -1.028243      0.467213
  H      -5.926392      0.835868      0.822711
  H      -5.560495      1.740183      3.106755
  H      -6.068698      1.607333      7.834175
  H      -8.398934     -1.072613      4.684145
  N      -3.115283      1.630269      3.472525
  N      -2.943995      1.569314      2.281497
  H      -2.642246      2.447184      1.811536
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.782268358189
  N      -1.504288      0.718134      5.559637
  Mo     -3.378941      1.695774      5.275006
  N      -4.001376      1.934843      7.314099
  C      -3.547699      2.487481      8.567559
  C      -2.130654      2.015200      8.909514
  N      -1.149452      2.339365      7.889338
  C      -0.155880      1.368814      7.515754
  C      -0.168906      1.009709      6.000492
  C      -0.893678      3.724236      7.581947
  C      -1.026026      4.064543      6.076267
  N      -2.248653      3.554119      5.502009
  H       0.258665      1.823870      5.405479
  H       0.471404      0.124077      5.852221
  H       0.864010      1.720631      7.763063
  H      -0.338914      0.448005      8.084961
  H      -1.011858      5.162589      5.972397
  H      -0.160949      3.680249      5.522605
  H      -1.603585      4.345148      8.143983
  H       0.124866      4.020766      7.899188
  H      -4.229494      2.206941      9.387994
  H      -3.565083      3.589442      8.503519
  H      -2.138945      0.923879      9.031808
  H      -1.858753      2.456049      9.889333
  C      -6.194514     -1.968817      9.709332
  C      -7.196165     -1.812726      8.559282
  C      -6.693075     -2.340137      7.238700
  C      -7.379353     -3.346855      6.546248
  C      -6.921593     -3.824270      5.312790
  C      -5.768102     -3.298061      4.745069
  C      -5.068503     -2.284040      5.420214
  C      -3.802471     -1.792712      4.841593
  O      -3.169017     -2.409353      3.990443
  N      -3.259825     -0.584813      5.374041
  C      -1.933248     -0.521598      5.440997
  C      -5.527690     -1.824682      6.660328
  C      -3.924450      7.517409      0.001256
  C      -3.404399      7.670980      1.437520
  C      -4.442806      7.293929      2.463237
  C      -5.449639      8.197187      2.834867
  C      -6.456593      7.827832      3.729503
  C      -6.479587      6.544191      4.270424
  C      -5.465785      5.635694      3.936087
  C      -5.549842      4.247799      4.491255
  O      -6.615836      3.655022      4.580037
  N      -4.341364      3.656305      4.897928
  C      -3.246637      4.354153      5.214414
  C      -4.458770      6.017252      3.035540
  C     -10.523412     -1.743567      2.125257
  C      -9.114978     -2.311688      2.349832
  C      -8.090134     -1.225785      2.554058
  C      -7.357184     -0.707608      1.475384
  C      -6.439134      0.328170      1.661497
  C      -6.217142      0.844526      2.935595
  C      -6.923930      0.327678      4.027579
  C      -6.729937      0.798962      5.416652
  O      -7.622579      0.754363      6.258636
  N      -5.439353      1.240800      5.794260
  C      -5.247319      1.590074      7.078739
  C      -7.871802     -0.685399      3.823347
  H      -5.950691     -3.027233      9.880083
  H      -5.253353     -1.440777      9.494701
  H      -6.604417     -1.557863     10.642593
  H      -8.135506     -2.325674      8.813554
  H      -7.448200     -0.746245      8.431742
  H      -8.291086     -3.762055      6.982304
  H      -7.475660     -4.608056      4.794047
  H      -5.396348     -3.652136      3.783572
  H      -1.279363     -1.404321      5.391221
  H      -4.953307     -1.057600      7.180448
  H      -3.154161      7.806716     -0.727292
  H      -4.216952      6.476888     -0.201822
  H      -4.807101      8.151273     -0.164859
  H      -2.509512      7.043836      1.575138
  H      -3.091140      8.713902      1.602459
  H      -5.446511      9.204092      2.410727
  H      -7.231339      8.545918      4.002516
  H      -7.271587      6.232273      4.951940
  H      -3.193286      5.450339      5.267647
  H      -3.689512      5.296925      2.745116
  H     -10.547426     -1.097343      1.235840
  H     -10.843030     -1.139541      2.986787
  H     -11.254659     -2.551662      1.982288
  H      -8.825458     -2.930977      1.486684
  H      -9.121602     -2.972316      3.230880
  H      -7.514214     -1.119868      0.475709
  H      -5.893643      0.733391      0.807682
  H      -5.537126      1.678653      3.077151
  H      -6.061513      1.581216      7.815181
  H      -8.417957     -1.072072      4.685037
  N      -3.113573      1.629266      3.451294
  N      -2.946709      1.575861      2.259122
  H      -2.677974      2.465435      1.790849
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658581-WiKK/orca E -6203.782311381147
  N      -1.506055      0.714845      5.541843
  Mo     -3.380991      1.691827      5.261893
  N      -4.009644      1.924510      7.300476
  C      -3.553524      2.462800      8.559104
  C      -2.135261      1.987909      8.894161
  N      -1.152923      2.324162      7.878863
  C      -0.155647      1.361060      7.496685
  C      -0.170623      1.009744      5.979007
  C      -0.902956      3.711874      7.582009
  C      -1.031240      4.060108      6.078483
  N      -2.251335      3.550463      5.498081
  H       0.252223      1.827751      5.386015
  H       0.473021      0.127684      5.823603
  H       0.862749      1.717697      7.743021
  H      -0.331230      0.435928      8.061167
  H      -1.019179      5.158914      5.981230
  H      -0.163738      3.681807      5.524364
  H      -1.618281      4.325721      8.144810
  H       0.112857      4.012266      7.904641
  H      -4.232794      2.172060      9.377994
  H      -3.570715      3.565306      8.506793
  H      -2.141115      0.895393      9.005835
  H      -1.863789      2.419155      9.878423
  C      -6.187617     -1.930229      9.730283
  C      -7.190543     -1.788406      8.580211
  C      -6.691773     -2.325710      7.262159
  C      -7.386587     -3.327429      6.571054
  C      -6.933120     -3.810905      5.338305
  C      -5.775520     -3.295017      4.768987
  C      -5.068431     -2.285075      5.442516
  C      -3.798198     -1.806200      4.864174
  O      -3.158080     -2.439918      4.030346
  N      -3.257518     -0.589884      5.376372
  C      -1.934379     -0.526327      5.436164
  C      -5.523280     -1.821006      6.681609
  C      -3.927742      7.556709      0.017367
  C      -3.407119      7.706869      1.453909
  C      -4.442680      7.317641      2.477984
  C      -5.448889      8.215987      2.862413
  C      -6.454462      7.835061      3.753712
  C      -6.477185      6.544696      4.277957
  C      -5.463410      5.640774      3.931399
  C      -5.546978      4.245825      4.469035
  O      -6.610915      3.645903      4.531051
  N      -4.342400      3.654009      4.885055
  C      -3.246363      4.351352      5.210052
  C      -4.457388      6.033576      3.034555
  C     -10.523491     -1.755445      2.106019
  C      -9.119842     -2.327910      2.348483
  C      -8.089106     -1.246800      2.545259
  C      -7.341292     -0.750486      1.466474
  C      -6.417136      0.280798      1.646366
  C      -6.204384      0.814212      2.915343
  C      -6.925377      0.319017      4.007793
  C      -6.736751      0.805664      5.391685
  O      -7.635622      0.784415      6.228138
  N      -5.444277      1.238965      5.773577
  C      -5.256510      1.589348      7.058416
  C      -7.878562     -0.689869      3.808246
  H      -5.938041     -2.985941      9.909135
  H      -5.249196     -1.397476      9.513183
  H      -6.600738     -1.514470     10.659974
  H      -8.128165     -2.301422      8.841266
  H      -7.446374     -0.724144      8.441728
  H      -8.301447     -3.734865      7.008006
  H      -7.493475     -4.591684      4.821838
  H      -5.406873     -3.652946      3.807685
  H      -1.275661     -1.405703      5.393278
  H      -4.938552     -1.060758      7.200785
  H      -3.159648      7.853282     -0.710580
  H      -4.214908      6.515526     -0.189610
  H      -4.814113      8.186252     -0.145329
  H      -2.508471      7.084167      1.587495
  H      -3.099799      8.750662      1.623882
  H      -5.446443      9.227961      2.450531
  H      -7.228890      8.549512      4.037060
  H      -7.268806      6.224880      4.956233
  H      -3.192672      5.447304      5.266293
  H      -3.687844      5.317420      2.734703
  H     -10.539672     -1.122713      1.206751
  H     -10.845283     -1.137307      2.956668
  H     -11.257700     -2.562190      1.970572
  H      -8.827991     -2.962098      1.497029
  H      -9.136836     -2.974786      3.239367
  H      -7.491071     -1.176614      0.471472
  H      -5.860715      0.669624      0.792011
  H      -5.521995      1.647184      3.052727
  H      -6.073439      1.582726      7.791799
  H      -8.434940     -1.061269      4.670380
  N      -3.101605      1.625099      3.440862
  N      -2.915772      1.570059      2.251663
  H      -2.674016      2.465863      1.780623
