78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.239838686268
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  N      -0.759295     -2.831262      4.764490
  H      -0.757494     -2.051911      5.422652
  H       0.122288     -3.070589      4.310502
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.264275287138
  N      -2.964587     -3.468432      2.516836
  C      -2.353211     -4.227948      1.417349
  C      -1.872198     -5.577917      1.935365
  N      -2.918202     -6.183337      2.808406
  C      -4.039010     -6.715051      1.967217
  C      -5.375049     -6.292424      2.586468
  N      -5.229729     -4.944015      3.132052
  Mo     -3.570678     -4.546987      4.112465
  N      -2.266444     -5.602164      5.258701
  C      -1.470126     -6.696722      4.709911
  C      -2.324823     -7.294584      3.602615
  H      -1.277287     -7.453298      5.482681
  H      -0.493890     -6.352851      4.332032
  H      -3.148780     -7.855508      4.063446
  H      -1.744931     -7.967260      2.954119
  H      -6.174959     -6.353009      1.839218
  H      -5.644274     -6.959191      3.424695
  H      -3.974904     -6.289468      0.963424
  H      -3.973043     -7.807234      1.884723
  H      -1.492381     -3.682010      1.005862
  H      -3.092232     -4.359482      0.613663
  H      -0.962163     -5.429761      2.526516
  H      -1.637762     -6.248452      1.095964
  C      -3.278855     -2.171622      2.245794
  C      -3.144735     -1.618651      0.948268
  C      -3.377293     -0.287647      0.651045
  C      -3.258564      0.101661     -0.780060
  O      -2.793552     -0.640882     -1.629451
  C      -3.755464      0.622132      1.692743
  C      -3.941935      2.073868      1.528413
  O      -3.685963      2.740087      0.541255
  C      -3.940017      0.101596      2.959965
  C      -3.745805     -1.262798      3.276093
  C      -4.032004     -1.677401      4.592279
  O      -4.029321     -2.905280      4.958278
  C      -6.264092     -4.027856      2.984398
  C      -6.771371     -3.410885      4.145484
  C      -7.824308     -2.501716      4.136049
  C      -8.194538     -1.924725      5.450640
  O      -8.853310     -0.922427      5.642460
  C      -8.458777     -2.184626      2.905439
  C      -9.638131     -1.294884      2.774257
  O     -10.093030     -0.953585      1.695160
  C      -7.966985     -2.785267      1.748796
  C      -6.884191     -3.668078      1.738281
  C      -6.367628     -4.016838      0.408971
  O      -5.307158     -4.573674      0.171103
  C      -2.050674     -5.267492      6.574155
  C      -0.775495     -5.342989      7.158705
  C      -0.539202     -4.970986      8.480089
  C       0.868051     -5.071037      8.954864
  O       1.813220     -5.154176      8.188940
  C      -1.623993     -4.562593      9.308360
  C      -1.480544     -4.103534     10.702859
  O      -0.440896     -3.815487     11.266823
  C      -2.907883     -4.584043      8.770769
  C      -3.148506     -4.912815      7.429284
  C      -4.474868     -5.077128      6.929605
  O      -4.735430     -5.227584      5.702944
  H      -2.870617     -2.241117      0.100311
  H      -3.637002      1.106969     -1.039022
  H      -4.345324      2.564027      2.447497
  H      -4.253843      0.767233      3.765398
  H      -4.315855     -0.930259      5.342482
  H      -6.344767     -3.697695      5.103184
  H      -7.767399     -2.495288      6.311034
  H     -10.103297     -0.963787      3.721575
  H      -8.451665     -2.523524      0.806933
  H      -7.022178     -3.671874     -0.421836
  H       0.084791     -5.664779      6.574241
  H       1.009384     -5.085145     10.051011
  H      -2.456902     -4.011278     11.235645
  H      -3.756174     -4.325462      9.405700
  H      -5.304885     -5.126895      7.650584
  N      -1.721949     -3.494360      4.530810
  N      -0.660622     -2.895651      4.771241
  H      -0.632814     -2.098430      5.427301
  H       0.232550     -3.166564      4.325804
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.276806118309
  N      -2.982496     -3.424568      2.508155
  C      -2.380509     -4.198186      1.408447
  C      -1.872591     -5.537811      1.924366
  N      -2.900079     -6.163935      2.812265
  C      -4.039752     -6.692289      1.979919
  C      -5.372598     -6.286424      2.612043
  N      -5.242505     -4.932719      3.166694
  Mo     -3.558328     -4.524952      4.141260
  N      -2.245908     -5.615812      5.300952
  C      -1.447838     -6.698023      4.718730
  C      -2.296588     -7.279430      3.603538
  H      -1.252251     -7.467840      5.479303
  H      -0.470342     -6.342949      4.348335
  H      -3.121097     -7.847346      4.056074
  H      -1.720443     -7.944405      2.941037
  H      -6.174471     -6.348588      1.864353
  H      -5.635599     -6.963305      3.444682
  H      -3.983909     -6.252673      0.979560
  H      -3.962571     -7.784712      1.888472
  H      -1.530737     -3.644178      0.980014
  H      -3.130130     -4.343936      0.613402
  H      -0.957422     -5.385278      2.507919
  H      -1.643796     -6.208464      1.080978
  C      -3.309048     -2.128347      2.235160
  C      -3.190260     -1.595038      0.926542
  C      -3.438063     -0.267964      0.615610
  C      -3.343769      0.105618     -0.829255
  O      -2.883092     -0.655253     -1.671883
  C      -3.812286      0.650722      1.651588
  C      -4.015045      2.102269      1.478650
  O      -3.777043      2.758238      0.474202
  C      -3.979079      0.146610      2.931520
  C      -3.770912     -1.212884      3.261997
  C      -4.039523     -1.613890      4.587857
  O      -4.026873     -2.843871      4.969962
  C      -6.286477     -4.021456      3.006372
  C      -6.819456     -3.385496      4.146344
  C      -7.870301     -2.470509      4.090630
  C      -8.257619     -1.871592      5.394446
  O      -8.919442     -0.860044      5.555534
  C      -8.474711     -2.168184      2.840304
  C      -9.649922     -1.269626      2.664649
  O     -10.068404     -0.947420      1.559871
  C      -7.955023     -2.793676      1.705851
  C      -6.874630     -3.683431      1.740579
  C      -6.329101     -4.059116      0.425806
  O      -5.264192     -4.634715      0.218707
  C      -2.032439     -5.302757      6.627182
  C      -0.752584     -5.408243      7.202945
  C      -0.504820     -5.050661      8.527634
  C       0.909510     -5.180077      8.998660
  O       1.847363     -5.270209      8.217005
  C      -1.580090     -4.630384      9.365879
  C      -1.426787     -4.182670     10.766873
  O      -0.372415     -3.921007     11.326330
  C      -2.868610     -4.619466      8.835726
  C      -3.121483     -4.929193      7.489574
  C      -4.452033     -5.057711      6.997507
  O      -4.724927     -5.197358      5.763836
  H      -2.921117     -2.232753      0.084030
  H      -3.732209      1.107093     -1.101677
  H      -4.414151      2.599800      2.400464
  H      -4.291210      0.824846      3.733121
  H      -4.319550     -0.864962      5.338762
  H      -6.415220     -3.654100      5.120608
  H      -7.846854     -2.432979      6.274150
  H     -10.140285     -0.913792      3.593715
  H      -8.412631     -2.547086      0.742095
  H      -6.962506     -3.719200     -0.428559
  H       0.100597     -5.740714      6.607950
  H       1.060891     -5.205471     10.096159
  H      -2.402124     -4.076568     11.307001
  H      -3.710938     -4.348845      9.481087
  H      -5.283604     -5.101116      7.719363
  N      -1.640958     -3.511655      4.559646
  N      -0.565465     -2.958002      4.797566
  H      -0.501349     -2.151786      5.450786
  H       0.331749     -3.256439      4.359722
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.283340825467
  N      -2.970438     -3.387288      2.472685
  C      -2.349055     -4.170721      1.391124
  C      -1.827958     -5.496008      1.919097
  N      -2.853666     -6.139191      2.797410
  C      -3.992030     -6.674181      1.960903
  C      -5.331523     -6.287307      2.585341
  N      -5.232185     -4.930178      3.144632
  Mo     -3.543197     -4.500667      4.131228
  N      -2.243589     -5.615911      5.329224
  C      -1.426379     -6.675147      4.730415
  C      -2.249666     -7.250064      3.596295
  H      -1.232127     -7.455045      5.481442
  H      -0.447333     -6.300643      4.382426
  H      -3.078387     -7.829046      4.026622
  H      -1.661553     -7.904104      2.933153
  H      -6.127824     -6.361679      1.832862
  H      -5.589911     -6.969878      3.414166
  H      -3.931671     -6.229410      0.965122
  H      -3.897111     -7.765527      1.869896
  H      -1.501791     -3.609363      0.965823
  H      -3.086480     -4.333477      0.588600
  H      -0.923037     -5.336120      2.517201
  H      -1.582891     -6.167423      1.080338
  C      -3.305433     -2.098836      2.182600
  C      -3.173564     -1.587846      0.865408
  C      -3.433285     -0.268870      0.531322
  C      -3.330357      0.084319     -0.921050
  O      -2.852234     -0.689644     -1.741980
  C      -3.831607      0.659839      1.546600
  C      -4.049343      2.106413      1.349778
  O      -3.802849      2.745066      0.335381
  C      -4.008922      0.176226      2.834289
  C      -3.789028     -1.175205      3.188305
  C      -4.066322     -1.558412      4.516215
  O      -4.044909     -2.781678      4.919722
  C      -6.290383     -4.030772      3.003042
  C      -6.790640     -3.412669      4.165660
  C      -7.843595     -2.497495      4.151509
  C      -8.182534     -1.914052      5.476719
  O      -8.839054     -0.903471      5.667565
  C      -8.486466     -2.177418      2.927823
  C      -9.667350     -1.274640      2.803241
  O     -10.116205     -0.941608      1.713392
  C      -8.001215     -2.787257      1.770252
  C      -6.917497     -3.675887      1.757242
  C      -6.438371     -4.017802      0.407634
  O      -5.389551     -4.590717      0.123121
  C      -2.055769     -5.322400      6.661627
  C      -0.783875     -5.454587      7.253238
  C      -0.548959     -5.106261      8.581703
  C       0.858723     -5.262747      9.073907
  O       1.801122     -5.366190      8.299015
  C      -1.627525     -4.671317      9.407221
  C      -1.485892     -4.229166     10.811768
  O      -0.430827     -3.987316     11.380147
  C      -2.908526     -4.630940      8.860775
  C      -3.149292     -4.926942      7.508103
  C      -4.474472     -5.022047      7.001422
  O      -4.738432     -5.156586      5.763494
  H      -2.888099     -2.238993      0.039281
  H      -3.726518      1.075803     -1.216414
  H      -4.463525      2.615516      2.258013
  H      -4.339243      0.865467      3.619119
  H      -4.359935     -0.805997      5.258015
  H      -6.352200     -3.689896      5.124246
  H      -7.737983     -2.481274      6.335368
  H     -10.130810     -0.931360      3.750257
  H      -8.486824     -2.528068      0.823587
  H      -7.113240     -3.651817     -0.402477
  H       0.070466     -5.798856      6.667253
  H       0.997239     -5.301357     10.172192
  H      -2.464815     -4.103172     11.340188
  H      -3.753283     -4.346706      9.497144
  H      -5.318454     -5.054465      7.708667
  N      -1.581220     -3.515141      4.580815
  N      -0.497344     -3.000385      4.837898
  H      -0.409930     -2.186443      5.483134
  H       0.407482     -3.325907      4.428176
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.287647150095
  N      -2.988527     -3.354453      2.473144
  C      -2.370883     -4.140042      1.394195
  C      -1.830249     -5.451303      1.922490
  N      -2.843166     -6.107288      2.802177
  C      -3.985267     -6.639387      1.970703
  C      -5.318433     -6.273998      2.607748
  N      -5.234521     -4.924228      3.180777
  Mo     -3.534720     -4.477313      4.156433
  N      -2.239669     -5.620385      5.364454
  C      -1.408635     -6.647325      4.732653
  C      -2.227299     -7.216180      3.592342
  H      -1.196234     -7.440619      5.464675
  H      -0.438010     -6.246966      4.390711
  H      -3.050961     -7.809787      4.012154
  H      -1.634658     -7.856110      2.919653
  H      -6.116147     -6.347229      1.856577
  H      -5.568859     -6.968740      3.428736
  H      -3.933380     -6.179425      0.980917
  H      -3.878808     -7.728083      1.866044
  H      -1.534309     -3.572844      0.955748
  H      -3.112620     -4.316280      0.597749
  H      -0.926809     -5.284277      2.520674
  H      -1.581184     -6.121732      1.083825
  C      -3.335310     -2.074245      2.170030
  C      -3.213541     -1.578123      0.844280
  C      -3.492155     -0.267251      0.495918
  C      -3.407037      0.068538     -0.962718
  O      -2.927152     -0.710540     -1.775253
  C      -3.899241      0.668067      1.500029
  C      -4.134739      2.109300      1.286613
  O      -3.896463      2.736586      0.264450
  C      -4.066158      0.198937      2.794098
  C      -3.827036     -1.144845      3.162398
  C      -4.092974     -1.516625      4.493237
  O      -4.055913     -2.730614      4.911331
  C      -6.294083     -4.033229      3.029003
  C      -6.810139     -3.402551      4.177040
  C      -7.852889     -2.476526      4.131036
  C      -8.205440     -1.870432      5.442436
  O      -8.852273     -0.850240      5.606701
  C      -8.466702     -2.160471      2.891945
  C      -9.633618     -1.245145      2.735114
  O     -10.053472     -0.918017      1.633425
  C      -7.965334     -2.786753      1.750657
  C      -6.891796     -3.687997      1.770008
  C      -6.384496     -4.052944      0.437698
  O      -5.343190     -4.652820      0.188711
  C      -2.052062     -5.354513      6.697252
  C      -0.781626     -5.521180      7.287153
  C      -0.537250     -5.187359      8.615893
  C       0.867698     -5.381013      9.104926
  O       1.803910     -5.493873      8.326287
  C      -1.603758     -4.734170      9.446220
  C      -1.448612     -4.300183     10.851315
  O      -0.386562     -4.083605     11.414767
  C      -2.883136     -4.657422      8.901532
  C      -3.132592     -4.934367      7.545986
  C      -4.459621     -4.989230      7.043637
  O      -4.733970     -5.113356      5.808735
  H      -2.925770     -2.236797      0.026577
  H      -3.820888      1.048228     -1.268553
  H      -4.552887      2.624913      2.187931
  H      -4.403321      0.893539      3.569992
  H      -4.390213     -0.762072      5.231789
  H      -6.390010     -3.671996      5.144430
  H      -7.779481     -2.427441      6.315621
  H     -10.113272     -0.888290      3.667722
  H      -8.426121     -2.531613      0.791566
  H      -7.032500     -3.688883     -0.393767
  H       0.063001     -5.879433      6.697312
  H       1.007838     -5.437454     10.201192
  H      -2.421391     -4.154168     11.383704
  H      -3.719163     -4.357403      9.540704
  H      -5.304011     -5.005860      7.750732
  N      -1.532556     -3.524994      4.606095
  N      -0.433732     -3.049118      4.868496
  H      -0.312717     -2.229055      5.502223
  H       0.466793     -3.410242      4.476442
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.290421546111
  N      -2.986887     -3.332196      2.455661
  C      -2.362268     -4.119848      1.384912
  C      -1.814171     -5.419158      1.922890
  N      -2.828041     -6.077009      2.796061
  C      -3.964463     -6.610665      1.963027
  C      -5.295088     -6.260919      2.604842
  N      -5.226178     -4.917756      3.188707
  Mo     -3.525383     -4.451418      4.156424
  N      -2.251532     -5.615208      5.384218
  C      -1.399138     -6.609414      4.732336
  C      -2.207249     -7.181183      3.586274
  H      -1.166698     -7.411999      5.448112
  H      -0.438812     -6.181141      4.397235
  H      -3.026556     -7.787602      3.995723
  H      -1.603238     -7.811374      2.914470
  H      -6.094068     -6.338169      1.855751
  H      -5.537550     -6.964023      3.421325
  H      -3.916515     -6.143020      0.977177
  H      -3.848322     -7.697449      1.850642
  H      -1.529750     -3.551519      0.940501
  H      -3.100842     -4.307494      0.587401
  H      -0.918249     -5.242982      2.529124
  H      -1.552276     -6.092835      1.090489
  C      -3.337336     -2.059001      2.131627
  C      -3.202848     -1.574468      0.800966
  C      -3.484975     -0.269310      0.436434
  C      -3.383238      0.054313     -1.023801
  O      -2.875563     -0.719331     -1.822129
  C      -3.914459      0.673288      1.423318
  C      -4.153825      2.110195      1.188611
  O      -3.903706      2.725741      0.163602
  C      -4.094167      0.217057      2.719357
  C      -3.846138     -1.120066      3.103807
  C      -4.117104     -1.480430      4.435177
  O      -4.068961     -2.684382      4.867232
  C      -6.297972     -4.042113      3.053124
  C      -6.818040     -3.431517      4.210873
  C      -7.865816     -2.511680      4.178672
  C      -8.216106     -1.917370      5.495549
  O      -8.871670     -0.905971      5.670936
  C      -8.482586     -2.182621      2.944684
  C      -9.653741     -1.272115      2.801774
  O     -10.074583     -0.927039      1.707232
  C      -7.979170     -2.789534      1.794944
  C      -6.899490     -3.683723      1.800202
  C      -6.389145     -4.023507      0.463242
  O      -5.339246     -4.600885      0.204707
  C      -2.067780     -5.369779      6.716280
  C      -0.805242     -5.572257      7.317021
  C      -0.560347     -5.247108      8.646205
  C       0.835108     -5.480372      9.143843
  O       1.774601     -5.605996      8.373540
  C      -1.618574     -4.766638      9.471128
  C      -1.455489     -4.334195     10.874617
  O      -0.390205     -4.147161     11.440359
  C      -2.890312     -4.652228      8.917558
  C      -3.138397     -4.917184      7.559314
  C      -4.463340     -4.931478      7.051202
  O      -4.739663     -5.050477      5.819122
  H      -2.900717     -2.238449     -0.006056
  H      -3.797968      1.029553     -1.341465
  H      -4.591924      2.633684      2.074869
  H      -4.445859      0.916571      3.483093
  H      -4.425057     -0.720881      5.165021
  H      -6.392769     -3.710029      5.172455
  H      -7.784868     -2.478871      6.362330
  H     -10.132797     -0.930736      3.740116
  H      -8.440598     -2.522596      0.840266
  H      -7.030507     -3.635114     -0.361713
  H       0.033435     -5.950375      6.732765
  H       0.964696     -5.548924     10.240544
  H      -2.424542     -4.163308     11.405079
  H      -3.721446     -4.329933      9.550897
  H      -5.311029     -4.921530      7.754875
  N      -1.502114     -3.526405      4.611398
  N      -0.391670     -3.084592      4.884924
  H      -0.246221     -2.256452      5.501958
  H       0.502274     -3.488234      4.521691
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.292377257058
  N      -2.977245     -3.309095      2.445964
  C      -2.340024     -4.092917      1.380986
  C      -1.790109     -5.384809      1.926809
  N      -2.810698     -6.041708      2.790380
  C      -3.940327     -6.575425      1.953446
  C      -5.270228     -6.242895      2.602398
  N      -5.212010     -4.908059      3.201051
  Mo     -3.512798     -4.423769      4.157573
  N      -2.265818     -5.609630      5.400578
  C      -1.393238     -6.573093      4.731503
  C      -2.189309     -7.145231      3.579269
  H      -1.140831     -7.385723      5.429019
  H      -0.443842     -6.117573      4.403500
  H      -3.005138     -7.763246      3.977755
  H      -1.572825     -7.766594      2.910419
  H      -6.071939     -6.320891      1.856181
  H      -5.504586     -6.957122      3.412038
  H      -3.897560     -6.098410      0.972344
  H      -3.815584     -7.659965      1.829519
  H      -1.508645     -3.523339      0.936368
  H      -3.072283     -4.285825      0.579420
  H      -0.903224     -5.200774      2.543213
  H      -1.513303     -6.060962      1.101108
  C      -3.333479     -2.042777      2.102093
  C      -3.193105     -1.568935      0.767208
  C      -3.484987     -0.271032      0.387134
  C      -3.375645      0.036407     -1.075153
  O      -2.872160     -0.746878     -1.865257
  C      -3.934992      0.678593      1.358316
  C      -4.183872      2.110150      1.103048
  O      -3.919203      2.718770      0.078520
  C      -4.121986      0.233892      2.656550
  C      -3.861494     -1.096106      3.055238
  C      -4.137372     -1.449451      4.387139
  O      -4.076985     -2.645880      4.827591
  C      -6.295089     -4.044540      3.076341
  C      -6.819172     -3.444079      4.238587
  C      -7.871995     -2.530972      4.214653
  C      -8.221120     -1.940455      5.532887
  O      -8.876049     -0.930506      5.713836
  C      -8.492893     -2.198203      2.983442
  C      -9.669319     -1.295149      2.847673
  O     -10.099077     -0.947843      1.758012
  C      -7.987828     -2.794004      1.829768
  C      -6.901882     -3.680276      1.827056
  C      -6.390361     -4.006393      0.487526
  O      -5.353748     -4.602818      0.223719
  C      -2.081038     -5.384944      6.732096
  C      -0.828626     -5.627834      7.344522
  C      -0.582571     -5.313961      8.674866
  C       0.800694     -5.593389      9.180450
  O       1.742574     -5.743755      8.419088
  C      -1.630047     -4.802638      9.495627
  C      -1.456666     -4.374600     10.897979
  O      -0.388011     -4.212628     11.463880
  C      -2.892263     -4.646426      8.933106
  C      -3.138920     -4.898343      7.572304
  C      -4.460778     -4.868226      7.058475
  O      -4.739847     -4.981442      5.828889
  H      -2.878824     -2.236467     -0.031615
  H      -3.822174      0.992172     -1.408745
  H      -4.633423      2.640516      1.979123
  H      -4.488695      0.935908      3.410146
  H      -4.460436     -0.686925      5.108123
  H      -6.388135     -3.723695      5.196608
  H      -7.772650     -2.493883      6.395866
  H     -10.154132     -0.972074      3.789547
  H      -8.451780     -2.523133      0.877835
  H      -7.047719     -3.637483     -0.333649
  H       0.003371     -6.028366      6.766671
  H       0.915363     -5.687692     10.277045
  H      -2.420695     -4.167573     11.424298
  H      -3.717353     -4.299314      9.560475
  H      -5.309001     -4.826870      7.761064
  N      -1.481317     -3.522531      4.616349
  N      -0.361221     -3.113115      4.902053
  H      -0.195129     -2.276269      5.500326
  H       0.522344     -3.559822      4.567109
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.294021794058
  N      -2.971031     -3.291858      2.437950
  C      -2.323275     -4.071829      1.375535
  C      -1.772647     -5.358586      1.928763
  N      -2.799572     -6.010237      2.787938
  C      -3.924902     -6.545648      1.950611
  C      -5.253491     -6.230171      2.611239
  N      -5.201803     -4.901705      3.223132
  Mo     -3.502936     -4.397652      4.160298
  N      -2.283445     -5.604389      5.414594
  C      -1.394090     -6.542958      4.732166
  C      -2.179088     -7.114886      3.576087
  H      -1.122144     -7.364058      5.412209
  H      -0.455632     -6.062882      4.409149
  H      -2.992445     -7.741193      3.966416
  H      -1.552171     -7.730644      2.911443
  H      -6.060776     -6.309491      1.871152
  H      -5.476690     -6.954944      3.415228
  H      -3.891598     -6.060748      0.973364
  H      -3.792138     -7.628050      1.815387
  H      -1.493129     -3.501939      0.929173
  H      -3.051953     -4.267770      0.571902
  H      -0.892522     -5.165804      2.551549
  H      -1.484301     -6.039463      1.110836
  C      -3.331218     -2.030239      2.076052
  C      -3.183064     -1.565173      0.738598
  C      -3.479886     -0.272606      0.345063
  C      -3.360623      0.020823     -1.118600
  O      -2.809219     -0.745422     -1.893387
  C      -3.947265      0.683769      1.302130
  C      -4.199451      2.111546      1.029411
  O      -3.927826      2.712444      0.002236
  C      -4.144005      0.248528      2.601767
  C      -3.874876     -1.075400      3.012423
  C      -4.156041     -1.423407      4.345333
  O      -4.083214     -2.615186      4.791000
  C      -6.297872     -4.049309      3.103480
  C      -6.834400     -3.456960      4.265258
  C      -7.896289     -2.555289      4.242706
  C      -8.252305     -1.967733      5.559982
  O      -8.928613     -0.972411      5.743360
  C      -8.518493     -2.225154      3.010949
  C      -9.705538     -1.337069      2.874898
  O     -10.131183     -0.978199      1.787215
  C      -8.002147     -2.808994      1.857059
  C      -6.906295     -3.682866      1.853641
  C      -6.386990     -3.993305      0.513097
  O      -5.330490     -4.552030      0.246884
  C      -2.089985     -5.396375      6.745376
  C      -0.847794     -5.681715      7.365314
  C      -0.595454     -5.377914      8.695938
  C       0.774407     -5.709109      9.205474
  O       1.719998     -5.871403      8.451370
  C      -1.626351     -4.830149      9.516086
  C      -1.435404     -4.404168     10.915841
  O      -0.360876     -4.282249     11.481072
  C      -2.879440     -4.630269      8.949371
  C      -3.129503     -4.871999      7.587554
  C      -4.448366     -4.794855      7.072874
  O      -4.734845     -4.905426      5.845908
  H      -2.857365     -2.234769     -0.054090
  H      -3.791809      0.981498     -1.459622
  H      -4.672821      2.645337      1.891306
  H      -4.523347      0.952636      3.347360
  H      -4.494752     -0.658738      5.057462
  H      -6.402227     -3.733382      5.223176
  H      -7.803899     -2.521354      6.423576
  H     -10.193617     -1.021234      3.817995
  H      -8.465366     -2.537989      0.904503
  H      -7.031128     -3.596284     -0.305945
  H      -0.025600     -6.109009      6.792487
  H       0.878412     -5.814456     10.302581
  H      -2.391284     -4.170340     11.446571
  H      -3.694841     -4.254054      9.573053
  H      -5.291974     -4.716007      7.778788
  N      -1.472678     -3.515956      4.612688
  N      -0.343730     -3.136692      4.905509
  H      -0.157811     -2.288070      5.480111
  H       0.526052     -3.629306      4.600314
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.295375218737
  N      -2.962110     -3.277095      2.429512
  C      -2.300851     -4.055665      1.372009
  C      -1.755762     -5.341287      1.932360
  N      -2.792304     -5.984421      2.786026
  C      -3.914127     -6.516269      1.943653
  C      -5.242305     -6.217025      2.613261
  N      -5.196826     -4.894502      3.241742
  Mo     -3.496858     -4.372857      4.160540
  N      -2.304707     -5.599679      5.424994
  C      -1.405438     -6.526230      4.736881
  C      -2.181080     -7.094249      3.575607
  H      -1.122896     -7.353097      5.405275
  H      -0.473001     -6.031094      4.419210
  H      -2.998669     -7.720251      3.957609
  H      -1.549010     -7.710322      2.916074
  H      -6.053483     -6.294320      1.877651
  H      -5.456390     -6.953515      3.409031
  H      -3.887271     -6.019998      0.972113
  H      -3.775260     -7.596267      1.794563
  H      -1.468330     -3.485814      0.930217
  H      -3.023879     -4.251903      0.562990
  H      -0.882039     -5.144191      2.562723
  H      -1.459046     -6.027580      1.122178
  C      -3.322560     -2.017137      2.054158
  C      -3.157228     -1.556816      0.717125
  C      -3.448029     -0.264867      0.314580
  C      -3.302380      0.026188     -1.147156
  O      -2.748707     -0.746561     -1.914915
  C      -3.932061      0.694816      1.259804
  C      -4.178389      2.121495      0.976768
  O      -3.884095      2.718844     -0.046750
  C      -4.145952      0.264828      2.558677
  C      -3.877719     -1.055925      2.977805
  C      -4.168505     -1.399415      4.310356
  O      -4.087320     -2.589905      4.759181
  C      -6.306864     -4.054242      3.127143
  C      -6.858221     -3.475943      4.288747
  C      -7.935326     -2.592298      4.268823
  C      -8.303116     -2.017233      5.588292
  O      -8.998287     -1.035291      5.776237
  C      -8.560739     -2.265814      3.037797
  C      -9.764689     -1.400381      2.903411
  O     -10.193820     -1.042006      1.816389
  C      -8.028147     -2.831731      1.882434
  C      -6.916666     -3.685814      1.877192
  C      -6.387692     -3.969906      0.533867
  O      -5.316299     -4.497641      0.262236
  C      -2.099547     -5.398689      6.755015
  C      -0.866483     -5.721687      7.376771
  C      -0.604577     -5.424964      8.706809
  C       0.752522     -5.804511      9.217307
  O       1.695547     -5.991275      8.465001
  C      -1.615822     -4.841651      9.528413
  C      -1.404841     -4.415959     10.924903
  O      -0.322829     -4.324016     11.482728
  C      -2.861451     -4.601988      8.961994
  C      -3.118894     -4.838215      7.600558
  C      -4.434352     -4.717899      7.088684
  O      -4.729606     -4.828713      5.863708
  H      -2.817261     -2.226162     -0.070064
  H      -3.757667      0.970886     -1.502360
  H      -4.668600      2.658783      1.827477
  H      -4.535250      0.970882      3.297760
  H      -4.521688     -0.634267      5.014766
  H      -6.424904     -3.749381      5.246960
  H      -7.839755     -2.563109      6.449528
  H     -10.267538     -1.108316      3.846687
  H      -8.491429     -2.561353      0.929347
  H      -7.035756     -3.569930     -0.281007
  H      -0.056180     -6.175395      6.807007
  H       0.845814     -5.934507     10.313008
  H      -2.349781     -4.148664     11.459913
  H      -3.664514     -4.196586      9.584090
  H      -5.270480     -4.599806      7.798531
  N      -1.474996     -3.504513      4.603068
  N      -0.338935     -3.148311      4.897047
  H      -0.135933     -2.278728      5.433494
  H       0.517161     -3.691912      4.641114
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.296706091579
  N      -2.944354     -3.261514      2.424664
  C      -2.267757     -4.038995      1.373170
  C      -1.734457     -5.327522      1.939065
  N      -2.784059     -5.958412      2.785579
  C      -3.903844     -6.480048      1.933932
  C      -5.232125     -6.196274      2.610567
  N      -5.190088     -4.881255      3.260818
  Mo     -3.488159     -4.344489      4.162500
  N      -2.328621     -5.596599      5.434953
  C      -1.426463     -6.523090      4.746750
  C      -2.192011     -7.079324      3.576275
  H      -1.144323     -7.356127      5.406964
  H      -0.493978     -6.022332      4.437356
  H      -3.020873     -7.697677      3.946656
  H      -1.558899     -7.699818      2.922040
  H      -6.046293     -6.265474      1.877771
  H      -5.440480     -6.946530      3.394550
  H      -3.880166     -5.968160      0.970496
  H      -3.761757     -7.557313      1.767284
  H      -1.429789     -3.469272      0.941944
  H      -2.983499     -4.231184      0.556720
  H      -0.866363     -5.131362      2.577811
  H      -1.433091     -6.019380      1.135784
  C      -3.305729     -2.002479      2.039002
  C      -3.129277     -1.550173      0.701745
  C      -3.420453     -0.260708      0.288433
  C      -3.264147      0.021798     -1.173793
  O      -2.676952     -0.741629     -1.927593
  C      -3.915733      0.702928      1.223136
  C      -4.161540      2.127541      0.929725
  O      -3.847524      2.720560     -0.091400
  C      -4.140821      0.280246      2.523234
  C      -3.871977     -1.036794      2.952218
  C      -4.172634     -1.374985      4.284367
  O      -4.084255     -2.566742      4.735004
  C      -6.314149     -4.052918      3.149624
  C      -6.881668     -3.490152      4.309424
  C      -7.977823     -2.628872      4.290011
  C      -8.361372     -2.069557      5.612028
  O      -9.080469     -1.104595      5.802769
  C      -8.606699     -2.309522      3.059477
  C      -9.831494     -1.472847      2.925237
  O     -10.259889     -1.113858      1.837318
  C      -8.053621     -2.855199      1.903376
  C      -6.922884     -3.683973      1.898589
  C      -6.381071     -3.935443      0.552532
  O      -5.307620     -4.457691      0.274742
  C      -2.109887     -5.399571      6.764959
  C      -0.886371     -5.760464      7.385090
  C      -0.612804     -5.471377      8.714388
  C       0.730399     -5.900299      9.224384
  O       1.670867     -6.103784      8.472018
  C      -1.600792     -4.852252      9.539104
  C      -1.366683     -4.429191     10.932445
  O      -0.275609     -4.368949     11.478765
  C      -2.838618     -4.570753      8.975744
  C      -3.106133     -4.801729      7.614982
  C      -4.416587     -4.634670      7.108068
  O      -4.721179     -4.745624      5.884592
  H      -2.779771     -2.220751     -0.080636
  H      -3.712173      0.966854     -1.537760
  H      -4.662389      2.669213      1.771850
  H      -4.539012      0.988925      3.255719
  H      -4.541472     -0.611190      4.981414
  H      -6.447274     -3.757966      5.269219
  H      -7.881939     -2.605024      6.471499
  H     -10.349111     -1.202885      3.867290
  H      -8.516549     -2.587639      0.948831
  H      -7.054298     -3.574987     -0.260718
  H      -0.089679     -6.240436      6.817436
  H       0.815801     -6.047561     10.318788
  H      -2.297051     -4.124716     11.473354
  H      -3.626295     -4.134547      9.597564
  H      -5.242671     -4.475265      7.821879
  N      -1.485053     -3.486494      4.590170
  N      -0.340533     -3.152128      4.878891
  H      -0.119245     -2.261449      5.372171
  H       0.500882     -3.736422      4.662327
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.298282315396
  N      -2.926033     -3.247083      2.423211
  C      -2.232978     -4.022964      1.379901
  C      -1.715041     -5.317173      1.948520
  N      -2.777748     -5.936301      2.786744
  C      -3.897705     -6.442975      1.924381
  C      -5.225955     -6.174511      2.606519
  N      -5.187008     -4.868039      3.279361
  Mo     -3.481152     -4.317327      4.166670
  N      -2.352891     -5.596539      5.443763
  C      -1.454844     -6.532052      4.759156
  C      -2.210790     -7.071123      3.576965
  H      -1.183444     -7.370455      5.416126
  H      -0.516719     -6.034894      4.459629
  H      -3.054859     -7.676876      3.934149
  H      -1.580786     -7.697948      2.926131
  H      -6.042031     -6.232101      1.874797
  H      -5.431356     -6.938270      3.377769
  H      -3.874736     -5.912254      0.971131
  H      -3.753804     -7.516988      1.738012
  H      -1.387640     -3.452142      0.965191
  H      -2.938853     -4.208171      0.554026
  H      -0.850844     -5.128076      2.595209
  H      -1.413261     -6.012543      1.148849
  C      -3.285139     -1.987216      2.033362
  C      -3.095534     -1.540699      0.697308
  C      -3.385898     -0.252814      0.275913
  C      -3.217134      0.024288     -1.185718
  O      -2.625739     -0.746067     -1.930493
  C      -3.890986      0.712283      1.203117
  C      -4.135603      2.136192      0.904778
  O      -3.808101      2.725891     -0.114824
  C      -4.127951      0.294336      2.503299
  C      -3.861302     -1.020761      2.940215
  C      -4.174967     -1.354733      4.269894
  O      -4.081731     -2.548774      4.721708
  C      -6.323804     -4.052268      3.169667
  C      -6.901630     -3.495828      4.324913
  C      -8.016328     -2.656315      4.300471
  C      -8.412282     -2.101630      5.621326
  O      -9.157634     -1.155017      5.806592
  C      -8.651169     -2.354782      3.069448
  C      -9.895741     -1.547138      2.931350
  O     -10.326417     -1.200319      1.839885
  C      -8.081810     -2.890658      1.915663
  C      -6.933944     -3.696103      1.916437
  C      -6.386954     -3.937242      0.569466
  O      -5.297332     -4.425844      0.290979
  C      -2.119932     -5.398775      6.773087
  C      -0.902541     -5.788962      7.387189
  C      -0.615884     -5.505805      8.714860
  C       0.717252     -5.972529      9.220679
  O       1.650823     -6.192626      8.463675
  C      -1.581506     -4.858829      9.544643
  C      -1.324200     -4.439156     10.934803
  O      -0.224704     -4.411368     11.468281
  C      -2.813731     -4.543010      8.988039
  C      -3.093918     -4.770039      7.628432
  C      -4.399656     -4.562204      7.129607
  O      -4.713674     -4.672813      5.908227
  H      -2.737289     -2.211823     -0.080852
  H      -3.682219      0.955285     -1.563742
  H      -4.652151      2.678484      1.736953
  H      -4.534339      1.004994      3.229705
  H      -4.559878     -0.594760      4.961296
  H      -6.462686     -3.748643      5.287249
  H      -7.920902     -2.621906      6.483326
  H     -10.425586     -1.291011      3.870381
  H      -8.547527     -2.635647      0.958765
  H      -7.063652     -3.582439     -0.243356
  H      -0.118353     -6.288386      6.819288
  H       0.798262     -6.139634     10.312624
  H      -2.239620     -4.109252     11.485791
  H      -3.585457     -4.081123      9.611786
  H      -5.215252     -4.368525      7.847093
  N      -1.505165     -3.463321      4.574876
  N      -0.350445     -3.147183      4.849088
  H      -0.108810     -2.233700      5.287523
  H       0.475871     -3.767618      4.676399
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.300265973778
  N      -2.909279     -3.234654      2.416067
  C      -2.202932     -4.012795      1.384587
  C      -1.700076     -5.311444      1.957147
  N      -2.772949     -5.918742      2.788754
  C      -3.895403     -6.409462      1.918060
  C      -5.222674     -6.153209      2.603552
  N      -5.189707     -4.853852      3.294314
  Mo     -3.475877     -4.288500      4.169321
  N      -2.380151     -5.598205      5.451944
  C      -1.487875     -6.544570      4.773601
  C      -2.233054     -7.065950      3.578691
  H      -1.233113     -7.386155      5.432253
  H      -0.541095     -6.055442      4.485537
  H      -3.092863     -7.657472      3.922513
  H      -1.608069     -7.699387      2.929941
  H      -6.039359     -6.201864      1.872281
  H      -5.426271     -6.926398      3.365684
  H      -3.871111     -5.861553      0.974723
  H      -3.750313     -7.480453      1.715207
  H      -1.350474     -3.441565      0.985608
  H      -2.898902     -4.193500      0.549954
  H      -0.837414     -5.132805      2.609359
  H      -1.401699     -6.009889      1.159039
  C      -3.261017     -1.973344      2.024202
  C      -3.049610     -1.531104      0.690633
  C      -3.331694     -0.243303      0.262312
  C      -3.139335      0.032716     -1.196372
  O      -2.535897     -0.740925     -1.928252
  C      -3.848088      0.722173      1.181898
  C      -4.085615      2.146792      0.880271
  O      -3.736745      2.732933     -0.134457
  C      -4.103469      0.308382      2.479907
  C      -3.845225     -1.006650      2.925433
  C      -4.177070     -1.333916      4.250072
  O      -4.081900     -2.528413      4.707644
  C      -6.339575     -4.053576      3.190063
  C      -6.927577     -3.513549      4.345691
  C      -8.064282     -2.701273      4.321045
  C      -8.476085     -2.162532      5.644280
  O      -9.246662     -1.236093      5.828552
  C      -8.705869     -2.412861      3.091647
  C      -9.972579     -1.638940      2.954791
  O     -10.406781     -1.300669      1.862116
  C      -8.118612     -2.927343      1.936286
  C      -6.950424     -3.703729      1.936921
  C      -6.392098     -3.914956      0.588952
  O      -5.280346     -4.350038      0.309761
  C      -2.134844     -5.395026      6.778811
  C      -0.920883     -5.808236      7.385329
  C      -0.620372     -5.527872      8.709909
  C       0.705840     -6.023871      9.209457
  O       1.631332     -6.253853      8.445823
  C      -1.564972     -4.857561      9.544445
  C      -1.285442     -4.439258     10.930656
  O      -0.177886     -4.434457     11.448535
  C      -2.793053     -4.514296      8.996176
  C      -3.087573     -4.739639      7.638288
  C      -4.389292     -4.496868      7.149585
  O      -4.712193     -4.606330      5.931704
  H      -2.680354     -2.203223     -0.081152
  H      -3.608384      0.955573     -1.588128
  H      -4.614168      2.691854      1.702387
  H      -4.517657      1.022442      3.198270
  H      -4.578310     -0.577885      4.935355
  H      -6.483971     -3.756906      5.308293
  H      -7.968286     -2.666929      6.505496
  H     -10.515026     -1.404852      3.891939
  H      -8.586840     -2.678556      0.979135
  H      -7.072318     -3.563306     -0.221864
  H      -0.148521     -6.323618      6.816474
  H       0.787367     -6.204728     10.298894
  H      -2.185291     -4.084722     11.490746
  H      -3.548834     -4.030480      9.622547
  H      -5.195537     -4.274974      7.869507
  N      -1.535627     -3.434824      4.553276
  N      -0.366875     -3.139022      4.800836
  H      -0.098530     -2.208577      5.181443
  H       0.441231     -3.792262      4.672976
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.302799906362
  N      -2.889703     -3.218088      2.409061
  C      -2.174212     -4.003205      1.394924
  C      -1.685745     -5.304888      1.972260
  N      -2.764935     -5.903778      2.796498
  C      -3.893458     -6.376722      1.920665
  C      -5.219006     -6.127611      2.604981
  N      -5.197982     -4.834272      3.307485
  Mo     -3.468236     -4.254315      4.177247
  N      -2.405037     -5.604772      5.463377
  C      -1.520501     -6.561094      4.792369
  C      -2.253810     -7.062012      3.583603
  H      -1.288999     -7.403871      5.457372
  H      -0.561724     -6.085279      4.517873
  H      -3.129281     -7.638511      3.913612
  H      -1.636414     -7.701027      2.933751
  H      -6.032922     -6.170498      1.870797
  H      -5.424698     -6.905015      3.362510
  H      -3.864102     -5.814843      0.986005
  H      -3.748210     -7.445478      1.706729
  H      -1.314601     -3.432899      1.010361
  H      -2.859461     -4.183206      0.552183
  H      -0.822986     -5.142262      2.628902
  H      -1.392776     -6.003032      1.171524
  C      -3.233181     -1.957554      2.017825
  C      -2.999412     -1.518852      0.685641
  C      -3.274875     -0.232632      0.250987
  C      -3.061227      0.043875     -1.204328
  O      -2.448265     -0.731961     -1.923986
  C      -3.803388      0.731223      1.164823
  C      -4.036106      2.156472      0.860363
  O      -3.675181      2.736107     -0.152828
  C      -4.076339      0.322012      2.459009
  C      -3.826056     -0.993889      2.915110
  C      -4.177815     -1.310634      4.231630
  O      -4.082922     -2.501475      4.703411
  C      -6.357681     -4.051105      3.207285
  C      -6.952938     -3.527311      4.365213
  C      -8.110266     -2.741885      4.337425
  C      -8.538866     -2.215424      5.660948
  O      -9.341428     -1.316727      5.839731
  C      -8.756948     -2.468249      3.108926
  C     -10.043418     -1.727010      2.971757
  O     -10.478409     -1.395287      1.878575
  C      -8.154730     -2.962653      1.952285
  C      -6.967728     -3.710672      1.953904
  C      -6.395749     -3.896534      0.608465
  O      -5.264654     -4.278881      0.336232
  C      -2.152269     -5.392969      6.785652
  C      -0.937462     -5.823202      7.382565
  C      -0.621609     -5.544330      8.702305
  C       0.702832     -6.059502      9.191347
  O       1.616179     -6.296003      8.417507
  C      -1.547324     -4.857928      9.542369
  C      -1.246184     -4.440438     10.924132
  O      -0.132877     -4.460641     11.427681
  C      -2.773785     -4.495413      9.005248
  C      -3.085363     -4.718598      7.649368
  C      -4.386121     -4.449085      7.175542
  O      -4.717783     -4.554077      5.964139
  H      -2.619577     -2.193341     -0.077540
  H      -3.529994      0.960833     -1.608204
  H      -4.580988      2.703226      1.668928
  H      -4.498735      1.040427      3.166822
  H      -4.596117     -0.559132      4.910758
  H      -6.504999     -3.761063      5.327364
  H      -8.029352     -2.710881      6.524620
  H     -10.593998     -1.507172      3.906739
  H      -8.625607     -2.721029      0.995482
  H      -7.075442     -3.548953     -0.203536
  H      -0.176246     -6.349297      6.810582
  H       0.791443     -6.251003     10.277722
  H      -2.132184     -4.075679     11.497366
  H      -3.514250     -3.996546      9.636552
  H      -5.185956     -4.210447      7.897370
  N      -1.581978     -3.397657      4.530055
  N      -0.390815     -3.132734      4.726569
  H      -0.082108     -2.196734      5.050047
  H       0.392570     -3.815248      4.628633
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.305033604793
  N      -2.874019     -3.203494      2.402225
  C      -2.148034     -3.993406      1.403169
  C      -1.670878     -5.296972      1.985575
  N      -2.756930     -5.889104      2.801938
  C      -3.888486     -6.345429      1.919304
  C      -5.213312     -6.104882      2.602539
  N      -5.204160     -4.818915      3.318152
  Mo     -3.460300     -4.225125      4.184428
  N      -2.427006     -5.611808      5.473845
  C      -1.548335     -6.575073      4.807067
  C      -2.270469     -7.057427      3.585648
  H      -1.335178     -7.421389      5.473238
  H      -0.580192     -6.109819      4.545372
  H      -3.158491     -7.622323      3.902145
  H      -1.657534     -7.700539      2.935983
  H      -6.024464     -6.143523      1.865266
  H      -5.419753     -6.888481      3.353699
  H      -3.855083     -5.770227      0.993025
  H      -3.742711     -7.411522      1.693062
  H      -1.282810     -3.424037      1.029933
  H      -2.822943     -4.174558      0.552687
  H      -0.809468     -5.145971      2.646782
  H      -1.379341     -5.994460      1.183498
  C      -3.212189     -1.945234      2.009875
  C      -2.958050     -1.508745      0.679543
  C      -3.229745     -0.225166      0.238633
  C      -2.995850      0.049810     -1.213575
  O      -2.363087     -0.721999     -1.918996
  C      -3.773438      0.737522      1.145563
  C      -4.004527      2.162445      0.836335
  O      -3.618488      2.741179     -0.167338
  C      -4.063107      0.331936      2.435632
  C      -3.816957     -0.983885      2.901333
  C      -4.187596     -1.292673      4.210670
  O      -4.089903     -2.479035      4.697106
  C      -6.372105     -4.050690      3.222864
  C      -6.974804     -3.543110      4.383718
  C      -8.148791     -2.781176      4.355578
  C      -8.592481     -2.270774      5.680823
  O      -9.400127     -1.377221      5.858424
  C      -8.799041     -2.515988      3.127851
  C     -10.101559     -1.802822      2.991029
  O     -10.541891     -1.481251      1.897628
  C      -8.183886     -2.989313      1.969238
  C      -6.981473     -3.712801      1.969938
  C      -6.396461     -3.870914      0.626911
  O      -5.248230     -4.200807      0.361231
  C      -2.167269     -5.393165      6.792496
  C      -0.953813     -5.840318      7.384524
  C      -0.625388     -5.562717      8.700181
  C       0.694558     -6.098864      9.182040
  O       1.601860     -6.337011      8.403132
  C      -1.533881     -4.859458      9.543725
  C      -1.214568     -4.443016     10.921427
  O      -0.094450     -4.468656     11.408471
  C      -2.756775     -4.478133      9.013696
  C      -3.081923     -4.699794      7.659828
  C      -4.381365     -4.404919      7.198286
  O      -4.722666     -4.506444      5.992818
  H      -2.566384     -2.184996     -0.075328
  H      -3.461265      0.963072     -1.628337
  H      -4.553555      2.712967      1.638507
  H      -4.495931      1.052916      3.133615
  H      -4.624610     -0.544656      4.881279
  H      -6.523730     -3.771863      5.345176
  H      -8.058393     -2.741058      6.542737
  H     -10.664091     -1.607788      3.923827
  H      -8.656291     -2.750141      1.013099
  H      -7.073255     -3.516934     -0.184255
  H      -0.202833     -6.378089      6.811378
  H       0.787441     -6.294624     10.266921
  H      -2.085278     -4.049323     11.497672
  H      -3.483785     -3.964148      9.647609
  H      -5.173112     -4.149044      7.923486
  N      -1.625680     -3.369422      4.512647
  N      -0.415028     -3.139988      4.661081
  H      -0.067924     -2.202465      4.927053
  H       0.340585     -3.853066      4.599300
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.307393487718
  N      -2.861068     -3.190080      2.391344
  C      -2.122975     -3.984893      1.407618
  C      -1.654111     -5.288753      1.997207
  N      -2.746771     -5.875021      2.806540
  C      -3.879285     -6.315055      1.915240
  C      -5.205191     -6.083583      2.594866
  N      -5.209789     -4.805368      3.323302
  Mo     -3.450559     -4.197801      4.191300
  N      -2.445088     -5.619733      5.485255
  C      -1.573073     -6.590726      4.821791
  C      -2.284560     -7.053586      3.587510
  H      -1.378426     -7.442662      5.486325
  H      -0.595362     -6.138065      4.573035
  H      -3.184717     -7.607108      3.889600
  H      -1.674929     -7.701122      2.939253
  H      -6.011656     -6.120690      1.852564
  H      -5.412338     -6.874206      3.338790
  H      -3.841236     -5.727152      0.997282
  H      -3.732564     -7.378249      1.676282
  H      -1.253181     -3.416369      1.043449
  H      -2.786796     -4.170482      0.549070
  H      -0.793999     -5.146155      2.661714
  H      -1.362261     -5.985919      1.194799
  C      -3.195424     -1.936137      1.996787
  C      -2.916926     -1.499740      0.669570
  C      -3.184484     -0.219204      0.222837
  C      -2.922363      0.056389     -1.224681
  O      -2.270957     -0.712869     -1.914821
  C      -3.749416      0.742034      1.120381
  C      -3.977959      2.166274      0.804692
  O      -3.573755      2.741975     -0.193211
  C      -4.060060      0.338929      2.404609
  C      -3.816299     -0.976269      2.880039
  C      -4.207965     -1.277267      4.182234
  O      -4.104744     -2.456597      4.688307
  C      -6.383688     -4.049908      3.234058
  C      -6.992669     -3.562493      4.400772
  C      -8.180045     -2.821153      4.378275
  C      -8.634259     -2.332110      5.708288
  O      -9.464208     -1.461075      5.893345
  C      -8.834754     -2.555649      3.153309
  C     -10.150661     -1.866056      3.022508
  O     -10.592878     -1.536074      1.932596
  C      -8.209720     -3.002804      1.989752
  C      -6.994170     -3.704504      1.983784
  C      -6.398617     -3.824220      0.641519
  O      -5.239143     -4.112313      0.375970
  C      -2.178596     -5.392056      6.800264
  C      -0.967399     -5.853893      7.390646
  C      -0.627963     -5.575267      8.702326
  C       0.687049     -6.129770      9.179547
  O       1.587532     -6.378830      8.396925
  C      -1.520655     -4.854378      9.547160
  C      -1.185251     -4.436146     10.920176
  O      -0.062445     -4.481430     11.399320
  C      -2.739515     -4.456971      9.021296
  C      -3.076214     -4.679728      7.669912
  C      -4.375100     -4.361925      7.219568
  O      -4.728462     -4.461351      6.019739
  H      -2.508729     -2.177121     -0.075323
  H      -3.391978      0.960850     -1.653170
  H      -4.546306      2.717252      1.592470
  H      -4.506753      1.061259      3.092008
  H      -4.665820     -0.530565      4.840077
  H      -6.538240     -3.793581      5.360013
  H      -8.097450     -2.804770      6.566846
  H     -10.717530     -1.690721      3.956383
  H      -8.683885     -2.758466      1.036018
  H      -7.079091     -3.469279     -0.166132
  H      -0.225990     -6.403883      6.817467
  H       0.779600     -6.333211     10.262941
  H      -2.045050     -4.028579     11.502611
  H      -3.454670     -3.927767      9.655862
  H      -5.156716     -4.088760      7.949953
  N      -1.669591     -3.347576      4.505265
  N      -0.440127     -3.160058      4.606116
  H      -0.056131     -2.226831      4.820842
  H       0.284091     -3.903176      4.584497
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.310552515512
  N      -2.861173     -3.178277      2.380270
  C      -2.106808     -3.975444      1.412521
  C      -1.634099     -5.274176      2.012916
  N      -2.729790     -5.866484      2.813497
  C      -3.857375     -6.293658      1.910305
  C      -5.191101     -6.069255      2.575354
  N      -5.220846     -4.800952      3.312139
  Mo     -3.438764     -4.187593      4.205958
  N      -2.439608     -5.643690      5.502717
  C      -1.570672     -6.610090      4.831965
  C      -2.279511     -7.053237      3.588847
  H      -1.385309     -7.475132      5.483923
  H      -0.586885     -6.168387      4.592594
  H      -3.183885     -7.606099      3.878192
  H      -1.666982     -7.700034      2.941798
  H      -5.982903     -6.114139      1.817095
  H      -5.403622     -6.867465      3.310817
  H      -3.812413     -5.698548      0.997552
  H      -3.707731     -7.354040      1.661160
  H      -1.234851     -3.408403      1.049928
  H      -2.755303     -4.175360      0.543835
  H      -0.775968     -5.132343      2.678779
  H      -1.333268     -5.966415      1.208977
  C      -3.199857     -1.938209      1.980300
  C      -2.908135     -1.493407      0.652318
  C      -3.186639     -0.221097      0.203198
  C      -2.910124      0.056529     -1.243103
  O      -2.230443     -0.694115     -1.924043
  C      -3.779592      0.737821      1.092549
  C      -4.018021      2.157277      0.763284
  O      -3.605054      2.733327     -0.230084
  C      -4.101956      0.333665      2.369525
  C      -3.845042     -0.979180      2.851899
  C      -4.251056     -1.274222      4.149653
  O      -4.140356     -2.434958      4.690449
  C      -6.386051     -4.045827      3.225598
  C      -6.998189     -3.571488      4.401876
  C      -8.180473     -2.827820      4.389839
  C      -8.636239     -2.355821      5.724725
  O      -9.459902     -1.482909      5.926736
  C      -8.833396     -2.541103      3.166436
  C     -10.145587     -1.845464      3.043904
  O     -10.592580     -1.495571      1.962108
  C      -8.211177     -2.971092      1.996805
  C      -6.997882     -3.676049      1.979588
  C      -6.393679     -3.774379      0.640806
  O      -5.234643     -4.066118      0.374503
  C      -2.174914     -5.405807      6.813129
  C      -0.964151     -5.869245      7.412514
  C      -0.620355     -5.585185      8.721079
  C       0.692240     -6.143777      9.198242
  O       1.596054     -6.396734      8.421255
  C      -1.509206     -4.854522      9.562500
  C      -1.170656     -4.429415     10.931718
  O      -0.050329     -4.474115     11.415702
  C      -2.725511     -4.457272      9.031465
  C      -3.065612     -4.685461      7.683064
  C      -4.371087     -4.362739      7.240816
  O      -4.741974     -4.460239      6.048149
  H      -2.482206     -2.170927     -0.082904
  H      -3.386479      0.956550     -1.674660
  H      -4.604702      2.706168      1.539568
  H      -4.567708      1.051873      3.048622
  H      -4.729025     -0.520158      4.786572
  H      -6.543812     -3.820446      5.356648
  H      -8.097443     -2.841172      6.575874
  H     -10.711644     -1.686435      3.981809
  H      -8.684498     -2.708666      1.047374
  H      -7.070440     -3.407146     -0.165550
  H      -0.227861     -6.426986      6.839458
  H       0.781302     -6.342434     10.283346
  H      -2.030163     -4.012494     11.509406
  H      -3.438990     -3.921977      9.663093
  H      -5.142321     -4.086513      7.982137
  N      -1.708501     -3.355866      4.541538
  N      -0.456898     -3.225530      4.597593
  H      -0.029952     -2.308782      4.781441
  H       0.219299     -4.005467      4.605674
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.314852109509
  N      -2.856927     -3.171806      2.371819
  C      -2.082882     -3.962994      1.408808
  C      -1.613471     -5.261309      2.018076
  N      -2.720112     -5.845776      2.813740
  C      -3.839476     -6.261329      1.896050
  C      -5.180028     -6.051488      2.558292
  N      -5.215694     -4.795231      3.312111
  Mo     -3.423814     -4.178003      4.213121
  N      -2.444628     -5.653332      5.514290
  C      -1.577788     -6.618909      4.836671
  C      -2.284309     -7.044445      3.585708
  H      -1.397321     -7.499283      5.470566
  H      -0.590128     -6.182544      4.606076
  H      -3.194055     -7.595019      3.861826
  H      -1.666229     -7.691857      2.943876
  H      -5.966526     -6.094290      1.793258
  H      -5.391030     -6.864105      3.278486
  H      -3.795397     -5.653424      0.991773
  H      -3.687849     -7.316882      1.626680
  H      -1.207592     -3.396837      1.052936
  H      -2.718288     -4.164527      0.530714
  H      -0.756278     -5.116057      2.684004
  H      -1.309009     -5.958080      1.219745
  C      -3.196116     -1.938060      1.964369
  C      -2.898802     -1.487031      0.636740
  C      -3.188914     -0.221093      0.183749
  C      -2.908672      0.050736     -1.264667
  O      -2.213851     -0.692317     -1.940364
  C      -3.800601      0.740857      1.062503
  C      -4.046676      2.154318      0.718141
  O      -3.630395      2.729341     -0.276097
  C      -4.129752      0.335813      2.336883
  C      -3.861580     -0.972624      2.821721
  C      -4.280439     -1.267734      4.119419
  O      -4.162307     -2.417405      4.678951
  C      -6.380393     -4.040375      3.230803
  C      -7.002040     -3.568167      4.406840
  C      -8.185910     -2.832351      4.401183
  C      -8.642738     -2.367835      5.737416
  O      -9.483217     -1.511926      5.951537
  C      -8.843154     -2.544265      3.177749
  C     -10.159173     -1.857678      3.059893
  O     -10.612541     -1.494406      1.983129
  C      -8.217586     -2.965092      2.007178
  C      -7.000450     -3.662299      1.986355
  C      -6.392557     -3.746955      0.647746
  O      -5.234370     -4.046641      0.374401
  C      -2.167965     -5.415785      6.820881
  C      -0.968046     -5.897718      7.427838
  C      -0.619189     -5.613805      8.735654
  C       0.679427     -6.195882      9.217428
  O       1.586652     -6.470898      8.449000
  C      -1.494247     -4.859068      9.575046
  C      -1.145984     -4.433186     10.940449
  O      -0.028747     -4.504412     11.431724
  C      -2.701214     -4.441411      9.037396
  C      -3.042558     -4.671446      7.691360
  C      -4.342724     -4.322860      7.248034
  O      -4.731141     -4.418451      6.056669
  H      -2.461357     -2.162350     -0.095430
  H      -3.400589      0.941298     -1.701221
  H      -4.650742      2.701411      1.484627
  H      -4.610845      1.047889      3.013782
  H      -4.777831     -0.504274      4.731537
  H      -6.545386     -3.818195      5.361278
  H      -8.105692     -2.865610      6.585017
  H     -10.720383     -1.702711      4.002938
  H      -8.693015     -2.700494      1.057995
  H      -7.079269     -3.397398     -0.159801
  H      -0.242781     -6.474264      6.856057
  H       0.752027     -6.400530     10.303960
  H      -2.000364     -3.999895     11.516681
  H      -3.406570     -3.886599      9.663685
  H      -5.095074     -4.025758      8.001319
  N      -1.718825     -3.371195      4.581229
  N      -0.459172     -3.263885      4.648059
  H      -0.024703     -2.345583      4.802784
  H       0.184894     -4.066565      4.716498
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.319236170983
  N      -2.853096     -3.161443      2.368891
  C      -2.063812     -3.945911      1.408470
  C      -1.597531     -5.242415      2.027721
  N      -2.714548     -5.817577      2.818907
  C      -3.828718     -6.223824      1.892415
  C      -5.170137     -6.026980      2.557259
  N      -5.199239     -4.781116      3.321456
  Mo     -3.399376     -4.161940      4.226880
  N      -2.443502     -5.659549      5.525728
  C      -1.585137     -6.624908      4.837166
  C      -2.293699     -7.029191      3.581765
  H      -1.414284     -7.520941      5.452648
  H      -0.590921     -6.198939      4.613322
  H      -3.208340     -7.576660      3.846892
  H      -1.674296     -7.675759      2.940193
  H      -5.956104     -6.067321      1.790598
  H      -5.378647     -6.849840      3.266531
  H      -3.787776     -5.606800      0.994292
  H      -3.677145     -7.275400      1.606509
  H      -1.186692     -3.380103      1.057614
  H      -2.687568     -4.148527      0.523889
  H      -0.740685     -5.093626      2.694140
  H      -1.291272     -5.946420      1.236546
  C      -3.197484     -1.934529      1.953270
  C      -2.902852     -1.479926      0.623651
  C      -3.213609     -0.223053      0.163715
  C      -2.942476      0.036918     -1.290330
  O      -2.229392     -0.695262     -1.959280
  C      -3.844369      0.740639      1.029991
  C      -4.107370      2.145180      0.669631
  O      -3.698195      2.718069     -0.329869
  C      -4.173939      0.334997      2.304122
  C      -3.886429     -0.965356      2.793680
  C      -4.312887     -1.258890      4.091797
  O      -4.181572     -2.393029      4.671663
  C      -6.363667     -4.027162      3.241372
  C      -6.996647     -3.545496      4.409583
  C      -8.181205     -2.814251      4.398159
  C      -8.642418     -2.342112      5.729317
  O      -9.485111     -1.486882      5.941096
  C      -8.837086     -2.535882      3.169393
  C     -10.153319     -1.854871      3.044726
  O     -10.613134     -1.503760      1.965479
  C      -8.206325     -2.964614      2.004744
  C      -6.987695     -3.657658      1.993154
  C      -6.372023     -3.752507      0.658859
  O      -5.216213     -4.070944      0.392229
  C      -2.153275     -5.432068      6.826631
  C      -0.967566     -5.941293      7.437823
  C      -0.613814     -5.662428      8.745168
  C       0.667193     -6.273209      9.231480
  O       1.576998     -6.567627      8.471787
  C      -1.471872     -4.883424      9.584436
  C      -1.113335     -4.464135     10.947498
  O       0.000389     -4.564684     11.443952
  C      -2.668108     -4.439651      9.042994
  C      -3.010958     -4.665484      7.697778
  C      -4.301933     -4.291619      7.251727
  O      -4.703209     -4.378820      6.061054
  H      -2.455862     -2.151904     -0.106435
  H      -3.449787      0.917478     -1.731183
  H      -4.727783      2.688234      1.427269
  H      -4.671838      1.038678      2.978721
  H      -4.828380     -0.485212      4.677616
  H      -6.542025     -3.787474      5.367575
  H      -8.101473     -2.832897      6.579817
  H     -10.716898     -1.699457      3.987127
  H      -8.680492     -2.709678      1.051439
  H      -7.059577     -3.423888     -0.157436
  H      -0.258028     -6.539247      6.866351
  H       0.726219     -6.477148     10.319780
  H      -1.958697     -4.008464     11.521457
  H      -3.363055     -3.867586      9.666607
  H      -5.039166     -3.981086      8.014587
  N      -1.718953     -3.384732      4.635747
  N      -0.457725     -3.278513      4.741497
  H      -0.031895     -2.355264      4.884350
  H       0.160368     -4.092174      4.869480
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.323284363392
  N      -2.842873     -3.145528      2.360766
  C      -2.039254     -3.926810      1.408175
  C      -1.580649     -5.221305      2.037824
  N      -2.708579     -5.786503      2.821692
  C      -3.819155     -6.183724      1.887572
  C      -5.158237     -6.000512      2.558275
  N      -5.180524     -4.762424      3.332820
  Mo     -3.373617     -4.135311      4.234389
  N      -2.450878     -5.660052      5.532487
  C      -1.601071     -6.627742      4.836412
  C      -2.306386     -7.010658      3.575304
  H      -1.443909     -7.535083      5.439289
  H      -0.599388     -6.212506      4.621338
  H      -3.228051     -7.551613      3.828543
  H      -1.688892     -7.656946      2.931875
  H      -5.947260     -6.038267      1.794610
  H      -5.361703     -6.831994      3.259165
  H      -3.780830     -5.557022      0.996283
  H      -3.665164     -7.231169      1.587296
  H      -1.159136     -3.360324      1.066906
  H      -2.650061     -4.130096      0.515770
  H      -0.727165     -5.071262      2.709607
  H      -1.271983     -5.933314      1.254799
  C      -3.190324     -1.924270      1.936176
  C      -2.889196     -1.473465      0.605884
  C      -3.212461     -0.224775      0.134106
  C      -2.937089      0.021527     -1.322767
  O      -2.205820     -0.706189     -1.976095
  C      -3.863775      0.740427      0.983040
  C      -4.138914      2.137025      0.607325
  O      -3.721320      2.707042     -0.390795
  C      -4.201725      0.338164      2.256787
  C      -3.901436     -0.953775      2.757513
  C      -4.338118     -1.241416      4.053669
  O      -4.194657     -2.361033      4.652463
  C      -6.351368     -4.016876      3.258477
  C      -6.990532     -3.538349      4.423907
  C      -8.184039     -2.821350      4.413252
  C      -8.647510     -2.351457      5.744243
  O      -9.503563     -1.509764      5.956208
  C      -8.845900     -2.554399      3.184892
  C     -10.170015     -1.890721      3.062176
  O     -10.633311     -1.540721      1.983848
  C      -8.210370     -2.979442      2.021062
  C      -6.983561     -3.657049      2.010389
  C      -6.367796     -3.743863      0.675151
  O      -5.210531     -4.054840      0.406921
  C      -2.149166     -5.442877      6.829347
  C      -0.979748     -5.985492      7.442990
  C      -0.621034     -5.713016      8.749510
  C       0.639797     -6.358656      9.241027
  O       1.544956     -6.677864      8.485765
  C      -1.457363     -4.907155      9.587711
  C      -1.086814     -4.495616     10.948683
  O       0.024028     -4.627580     11.445361
  C      -2.640406     -4.431300      9.044993
  C      -2.987015     -4.650564      7.699311
  C      -4.264370     -4.245995      7.249890
  O      -4.670118     -4.323873      6.059096
  H      -2.429748     -2.143997     -0.117614
  H      -3.457087      0.887566     -1.777314
  H      -4.768796      2.680904      1.356489
  H      -4.716328      1.037528      2.923339
  H      -4.872193     -0.462342      4.616533
  H      -6.532847     -3.772232      5.382535
  H      -8.101006     -2.836485      6.594428
  H     -10.729262     -1.731150      4.006458
  H      -8.688510     -2.733762      1.067222
  H      -7.062438     -3.431577     -0.141435
  H      -0.288659     -6.607035      6.874225
  H       0.685245     -6.568753     10.328813
  H      -1.917575     -4.011670     11.520664
  H      -3.320007     -3.839286      9.666833
  H      -4.992395     -3.918768      8.014494
  N      -1.723122     -3.384787      4.673400
  N      -0.464971     -3.264787      4.825746
  H      -0.053365     -2.333623      4.949552
  H       0.135933     -4.076363      5.019595
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6334.677716238119
  N      -2.832465     -3.125104      2.348054
  C      -2.016940     -3.905861      1.405838
  C      -1.567486     -5.196023      2.046274
  N      -2.705801     -5.753428      2.821125
  C      -3.813980     -6.145743      1.882731
  C      -5.146893     -5.976314      2.565859
  N      -5.157160     -4.741632      3.346930
  Mo     -3.344772     -4.105348      4.235605
  N      -2.456408     -5.656722      5.533116
  C      -1.616481     -6.626520      4.828598
  C      -2.318956     -6.988979      3.564318
  H      -1.473736     -7.542392      5.422188
  H      -0.607885     -6.220703      4.622353
  H      -3.246321     -7.523996      3.808143
  H      -1.706092     -7.632897      2.914706
  H      -5.944167     -6.012796      1.811461
  H      -5.341993     -6.813824      3.262307
  H      -3.780214     -5.511525      0.997046
  H      -3.654579     -7.189333      1.571840
  H      -1.133713     -3.337880      1.075763
  H      -2.613596     -4.111102      0.504935
  H      -0.720707     -5.043481      2.727516
  H      -1.255122     -5.917223      1.273080
  C      -3.183383     -1.908686      1.910417
  C      -2.874173     -1.469942      0.578311
  C      -3.206283     -0.229055      0.089690
  C      -2.923120      0.001076     -1.369747
  O      -2.173260     -0.723933     -2.002787
  C      -3.875755      0.738696      0.916504
  C      -4.160270      2.127078      0.523832
  O      -3.745332      2.684790     -0.482291
  C      -4.224106      0.344316      2.191678
  C      -3.913411     -0.937153      2.709120
  C      -4.357046     -1.214595      4.004197
  O      -4.202346     -2.318111      4.620815
  C      -6.337202     -4.005491      3.279628
  C      -6.976361     -3.536077      4.445661
  C      -8.181003     -2.834095      4.440781
  C      -8.641865     -2.371540      5.775678
  O      -9.505758     -1.539620      5.990271
  C      -8.851984     -2.575868      3.216959
  C     -10.184596     -1.928799      3.101940
  O     -10.660440     -1.599588      2.023152
  C      -8.215159     -2.994076      2.050482
  C      -6.979418     -3.654822      2.034515
  C      -6.372855     -3.726558      0.693233
  O      -5.215982     -4.023706      0.415073
  C      -2.145983     -5.454087      6.828036
  C      -0.996099     -6.035571      7.443487
  C      -0.636628     -5.772849      8.750663
  C       0.601038     -6.456567      9.250638
  O       1.502021     -6.794520      8.499858
  C      -1.450816     -4.941940      9.586610
  C      -1.071973     -4.542079     10.948016
  O       0.031657     -4.714679     11.448143
  C      -2.617724     -4.429825      9.043348
  C      -2.965549     -4.637319      7.694544
  C      -4.223528     -4.201826      7.235016
  O      -4.619353     -4.267430      6.039687
  H      -2.402473     -2.140975     -0.135811
  H      -3.450566      0.852997     -1.841121
  H      -4.811041      2.670681      1.254002
  H      -4.753735      1.042917      2.846395
  H      -4.905505     -0.430687      4.547495
  H      -6.513519     -3.763836      5.402756
  H      -8.083238     -2.847127      6.622171
  H     -10.746137     -1.783716      4.046432
  H      -8.700051     -2.755954      1.098680
  H      -7.079570     -3.427072     -0.116998
  H      -0.325026     -6.680872      6.878884
  H       0.634633     -6.669466     10.337744
  H      -1.888772     -4.036191     11.519614
  H      -3.280348     -3.819555      9.664703
  H      -4.953609     -3.859682      7.990512
  N      -1.710121     -3.383710      4.716058
  N      -0.472487     -3.212314      4.963584
  H      -0.096144     -2.266145      5.081573
  H       0.124743     -4.006366      5.225059
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.326447847036
  N      -2.837704     -3.120602      2.351663
  C      -2.029767     -3.903695      1.405037
  C      -1.580044     -5.194219      2.044174
  N      -2.713214     -5.751588      2.827693
  C      -3.828628     -6.147028      1.900389
  C      -5.156181     -5.976009      2.594993
  N      -5.161348     -4.737269      3.373101
  Mo     -3.340447     -4.098464      4.241417
  N      -2.445331     -5.653040      5.534317
  C      -1.611756     -6.625274      4.826829
  C      -2.322381     -6.985494      3.568390
  H      -1.467830     -7.541368      5.419753
  H      -0.603327     -6.221729      4.615482
  H      -3.249363     -7.518241      3.818828
  H      -1.715316     -7.630901      2.914864
  H      -5.959433     -6.015157      1.846962
  H      -5.345350     -6.811280      3.295569
  H      -3.802639     -5.515419      1.012673
  H      -3.671019     -7.191403      1.591292
  H      -1.146884     -3.337796      1.070460
  H      -2.631504     -4.107789      0.507238
  H      -0.729781     -5.040608      2.720314
  H      -1.272901     -5.916784      1.270154
  C      -3.188093     -1.902366      1.918826
  C      -2.882944     -1.463351      0.587298
  C      -3.210132     -0.219465      0.102999
  C      -2.929691      0.010324     -1.356346
  O      -2.186361     -0.720677     -1.989943
  C      -3.870643      0.749693      0.934941
  C      -4.148293      2.141186      0.548100
  O      -3.733298      2.699322     -0.457692
  C      -4.216326      0.354358      2.210815
  C      -3.909716     -0.929883      2.724452
  C      -4.346460     -1.207241      4.021829
  O      -4.190020     -2.311237      4.637686
  C      -6.343766     -4.005925      3.305314
  C      -6.997576     -3.526158      4.457884
  C      -8.206364     -2.828172      4.425553
  C      -8.690019     -2.350410      5.746580
  O      -9.560412     -1.519134      5.935249
  C      -8.861040     -2.586922      3.188683
  C     -10.193845     -1.946140      3.043142
  O     -10.651346     -1.633448      1.951577
  C      -8.206944     -3.016050      2.037192
  C      -6.970196     -3.671585      2.047777
  C      -6.344981     -3.753483      0.714662
  O      -5.182608     -4.045229      0.453982
  C      -2.128047     -5.452628      6.829866
  C      -0.980777     -6.038238      7.445278
  C      -0.624147     -5.779795      8.755384
  C       0.608671     -6.469396      9.258958
  O       1.511071     -6.809104      8.511263
  C      -1.437694     -4.949014      9.592101
  C      -1.064435     -4.554371     10.956600
  O       0.035838     -4.731657     11.461703
  C      -2.600499     -4.431782      9.048241
  C      -2.946291     -4.635194      7.699340
  C      -4.203892     -4.195345      7.245708
  O      -4.602273     -4.259201      6.053139
  H      -2.416929     -2.134814     -0.130142
  H      -3.452399      0.865507     -1.826661
  H      -4.792434      2.686641      1.282573
  H      -4.738680      1.054699      2.869384
  H      -4.887823     -0.422072      4.570273
  H      -6.547077     -3.740667      5.423811
  H      -8.143506     -2.812301      6.608020
  H     -10.772302     -1.790614      3.975286
  H      -8.678174     -2.790691      1.075414
  H      -7.041802     -3.464338     -0.107658
  H      -0.311182     -6.685254      6.881285
  H       0.636323     -6.685400     10.345681
  H      -1.883164     -4.048590     11.525714
  H      -3.263249     -3.822028      9.670020
  H      -4.931992     -3.853762      8.003445
  N      -1.706792     -3.372607      4.683742
  N      -0.467212     -3.213616      4.866140
  H      -0.078260     -2.269027      4.965903
  H       0.129873     -4.012534      5.114715
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.329538939624
  N      -2.831175     -3.106578      2.322857
  C      -2.005575     -3.895462      1.397551
  C      -1.561879     -5.181342      2.050007
  N      -2.702185     -5.731856      2.826261
  C      -3.816699     -6.123781      1.895499
  C      -5.140586     -5.967894      2.597064
  N      -5.154205     -4.732910      3.382967
  Mo     -3.323068     -4.065227      4.232663
  N      -2.449932     -5.639309      5.536130
  C      -1.619334     -6.616646      4.832862
  C      -2.323274     -6.969809      3.566742
  H      -1.486381     -7.533218      5.427422
  H      -0.606527     -6.219455      4.630683
  H      -3.255747     -7.496458      3.809305
  H      -1.718374     -7.616572      2.912806
  H      -5.948207     -6.009620      1.854220
  H      -5.319000     -6.808944      3.293806
  H      -3.794664     -5.483607      1.014161
  H      -3.650234     -7.164121      1.577734
  H      -1.119051     -3.326904      1.076669
  H      -2.589871     -4.108690      0.489722
  H      -0.719729     -5.024263      2.735210
  H      -1.247164     -5.909833      1.284655
  C      -3.182505     -1.894004      1.879641
  C      -2.852981     -1.461307      0.550965
  C      -3.174377     -0.220394      0.055680
  C      -2.863845      0.008765     -1.398513
  O      -2.101860     -0.718599     -2.012713
  C      -3.856658      0.746861      0.870631
  C      -4.128608      2.137186      0.475321
  O      -3.682882      2.693673     -0.517891
  C      -4.228604      0.355491      2.139821
  C      -3.924252     -0.924539      2.668727
  C      -4.377268     -1.190977      3.961320
  O      -4.210170     -2.281081      4.599218
  C      -6.343839     -4.011931      3.320303
  C      -6.989069     -3.556899      4.485871
  C      -8.208477     -2.875570      4.475260
  C      -8.685012     -2.425565      5.809315
  O      -9.566066     -1.610614      6.016655
  C      -8.878912     -2.625826      3.251143
  C     -10.223070     -2.001792      3.129139
  O     -10.689451     -1.671180      2.047235
  C      -8.229643     -3.026584      2.085521
  C      -6.982529     -3.664876      2.072678
  C      -6.372921     -3.701760      0.729493
  O      -5.206898     -3.949672      0.445245
  C      -2.134035     -5.437124      6.831524
  C      -1.003928     -6.053574      7.451892
  C      -0.653427     -5.813876      8.766075
  C       0.554700     -6.543858      9.277563
  O       1.454956     -6.897684      8.534769
  C      -1.452317     -4.970080      9.601362
  C      -1.082083     -4.599242     10.973757
  O       0.009800     -4.808870     11.484120
  C      -2.597143     -4.418741      9.052555
  C      -2.939374     -4.605556      7.698739
  C      -4.185603     -4.138289      7.241261
  O      -4.578256     -4.195960      6.046570
  H      -2.368498     -2.132816     -0.153348
  H      -3.387638      0.853608     -1.885371
  H      -4.781882      2.687498      1.197041
  H      -4.766147      1.058060      2.783056
  H      -4.936939     -0.408491      4.495049
  H      -6.526314     -3.778464      5.444515
  H      -8.123194     -2.890264      6.658613
  H     -10.791557     -1.859713      4.069120
  H      -8.712800     -2.791005      1.132666
  H      -7.085237     -3.398763     -0.073974
  H      -0.347915     -6.717189      6.892207
  H       0.561022     -6.780663     10.359908
  H      -1.889468     -4.073172     11.539540
  H      -3.249864     -3.799080      9.674422
  H      -4.914643     -3.781364      7.990872
  N      -1.715921     -3.339885      4.669482
  N      -0.470161     -3.159453      4.860420
  H      -0.090486     -2.209500      4.916606
  H       0.124631     -3.933142      5.178608
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.332113541888
  N      -2.836924     -3.095369      2.292975
  C      -1.993263     -3.885082      1.386573
  C      -1.550797     -5.163244      2.050623
  N      -2.695090     -5.712082      2.821653
  C      -3.811512     -6.106131      1.893996
  C      -5.128107     -5.973233      2.615921
  N      -5.146439     -4.739239      3.407818
  Mo     -3.310170     -4.037766      4.217950
  N      -2.439011     -5.615386      5.530146
  C      -1.608546     -6.594771      4.828313
  C      -2.312384     -6.950159      3.561924
  H      -1.477905     -7.508103      5.427626
  H      -0.596133     -6.195791      4.628421
  H      -3.243483     -7.478122      3.806132
  H      -1.709757     -7.593158      2.902582
  H      -5.947567     -6.017117      1.886603
  H      -5.287217     -6.820560      3.309690
  H      -3.803565     -5.454103      1.021062
  H      -3.631455     -7.140640      1.564846
  H      -1.105466     -3.309018      1.081821
  H      -2.559218     -4.107830      0.468723
  H      -0.720029     -4.995052      2.746984
  H      -1.224879     -5.897590      1.295822
  C      -3.193317     -1.887695      1.834954
  C      -2.847024     -1.468574      0.507108
  C      -3.159192     -0.228453     -0.000374
  C      -2.826427     -0.003188     -1.450565
  O      -2.057757     -0.734878     -2.050964
  C      -3.852395      0.740139      0.799447
  C      -4.112278      2.131346      0.398035
  O      -3.643107      2.682374     -0.587328
  C      -4.246324      0.355614      2.064781
  C      -3.946514     -0.919340      2.608895
  C      -4.402012     -1.172188      3.903117
  O      -4.222750     -2.250320      4.557235
  C      -6.341843     -4.022856      3.343686
  C      -6.976476     -3.586019      4.519151
  C      -8.199492     -2.908875      4.525169
  C      -8.667526     -2.477984      5.869533
  O      -9.550173     -1.668428      6.089878
  C      -8.878437     -2.646453      3.311527
  C     -10.226230     -2.023255      3.206426
  O     -10.697370     -1.683337      2.130085
  C      -8.236500     -3.031073      2.134804
  C      -6.986329     -3.665964      2.103591
  C      -6.396034     -3.680996      0.750058
  O      -5.232889     -3.909035      0.443637
  C      -2.129002     -5.416968      6.829452
  C      -1.017163     -6.063212      7.453990
  C      -0.685026     -5.854849      8.777890
  C       0.494044     -6.628401      9.299057
  O       1.399379     -6.985288      8.564583
  C      -1.479087     -5.010804      9.614101
  C      -1.128601     -4.678844     11.002693
  O      -0.051278     -4.924093     11.527189
  C      -2.602455     -4.422852      9.058159
  C      -2.930078     -4.581815      7.695595
  C      -4.162062     -4.090829      7.227478
  O      -4.535305     -4.138306      6.024819
  H      -2.349456     -2.142707     -0.185094
  H      -3.346940      0.835386     -1.950932
  H      -4.771762      2.688572      1.107734
  H      -4.791265      1.064245      2.694572
  H      -4.969539     -0.391212      4.430395
  H      -6.505799     -3.815402      5.471965
  H      -8.099740     -2.950362      6.709788
  H     -10.789455     -1.891353      4.150486
  H      -8.728084     -2.785793      1.189304
  H      -7.120632     -3.360612     -0.035067
  H      -0.368813     -6.735467      6.897080
  H       0.471414     -6.894245     10.373932
  H      -1.933078     -4.144643     11.563861
  H      -3.251810     -3.802268      9.681889
  H      -4.902368     -3.725266      7.960826
  N      -1.690924     -3.298882      4.649943
  N      -0.455056     -3.058917      4.879224
  H      -0.106702     -2.095700      4.902836
  H       0.151473     -3.790472      5.268842
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.334172711083
  N      -2.829938     -3.084932      2.283972
  C      -1.968281     -3.872837      1.392258
  C      -1.536229     -5.151694      2.063010
  N      -2.691057     -5.693095      2.824705
  C      -3.806787     -6.067144      1.888471
  C      -5.121973     -5.952679      2.615999
  N      -5.146047     -4.730941      3.426133
  Mo     -3.300130     -4.015163      4.221853
  N      -2.446672     -5.614938      5.532876
  C      -1.621647     -6.597694      4.829461
  C      -2.322729     -6.939926      3.558719
  H      -1.500329     -7.515570      5.423478
  H      -0.606383     -6.203278      4.636165
  H      -3.259045     -7.462024      3.795138
  H      -1.722075     -7.582376      2.897152
  H      -5.943683     -5.987442      1.888328
  H      -5.275396     -6.812229      3.295785
  H      -3.802464     -5.393450      1.031943
  H      -3.622962     -7.093482      1.535861
  H      -1.075631     -3.295084      1.104637
  H      -2.515971     -4.096833      0.463394
  H      -0.712606     -4.984870      2.767774
  H      -1.205740     -5.888280      1.312489
  C      -3.186496     -1.882705      1.815543
  C      -2.829804     -1.469521      0.487734
  C      -3.143351     -0.234423     -0.029370
  C      -2.800137     -0.015552     -1.477931
  O      -2.018553     -0.742614     -2.067908
  C      -3.850152      0.735340      0.758788
  C      -4.108268      2.123664      0.345714
  O      -3.635559      2.666660     -0.642842
  C      -4.255338      0.356421      2.021466
  C      -3.952267     -0.913420      2.576794
  C      -4.411621     -1.157295      3.871605
  O      -4.227969     -2.226103      4.540576
  C      -6.345635     -4.019908      3.365379
  C      -6.990615     -3.601520      4.543081
  C      -8.218304     -2.933650      4.550222
  C      -8.697724     -2.521077      5.896546
  O      -9.585310     -1.717702      6.122262
  C      -8.892295     -2.663149      3.335082
  C     -10.244329     -2.048578      3.227112
  O     -10.716805     -1.711464      2.150007
  C      -8.241997     -3.031318      2.158004
  C      -6.987116     -3.657363      2.126409
  C      -6.391782     -3.664581      0.774316
  O      -5.226531     -3.887407      0.469543
  C      -2.131278     -5.419275      6.832226
  C      -1.029100     -6.084351      7.456987
  C      -0.693950     -5.887269      8.782071
  C       0.468734     -6.687192      9.301434
  O       1.374403     -7.050412      8.569931
  C      -1.471991     -5.031086      9.621017
  C      -1.114510     -4.711870     11.010779
  O      -0.044291     -4.986536     11.535770
  C      -2.581957     -4.419200      9.065255
  C      -2.912483     -4.568234      7.702553
  C      -4.133705     -4.045435      7.238854
  O      -4.509299     -4.079445      6.035915
  H      -2.321994     -2.145660     -0.195621
  H      -3.326010      0.814004     -1.988384
  H      -4.787134      2.680891      1.037421
  H      -4.810461      1.066506      2.641312
  H      -4.990137     -0.376824      4.387723
  H      -6.522726     -3.836393      5.495301
  H      -8.127426     -2.995060      6.734771
  H     -10.818282     -1.940268      4.167940
  H      -8.732271     -2.781884      1.212628
  H      -7.115759     -3.341542     -0.010995
  H      -0.390495     -6.765483      6.899406
  H       0.435487     -6.961891     10.374201
  H      -1.909323     -4.166676     11.575912
  H      -3.217954     -3.784590      9.689294
  H      -4.863046     -3.660105      7.972839
  N      -1.697870     -3.285125      4.653571
  N      -0.463186     -3.032799      4.884286
  H      -0.120610     -2.068410      4.863041
  H       0.127875     -3.735506      5.341503
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.335960056517
  N      -2.821847     -3.076737      2.271409
  C      -1.939372     -3.861633      1.396522
  C      -1.515736     -5.140439      2.074800
  N      -2.681293     -5.677315      2.824883
  C      -3.794583     -6.028704      1.880032
  C      -5.111507     -5.932423      2.606459
  N      -5.148436     -4.725127      3.432032
  Mo     -3.296280     -3.995911      4.220198
  N      -2.444327     -5.612850      5.528901
  C      -1.618806     -6.593969      4.827906
  C      -2.317918     -6.928967      3.553771
  H      -1.503511     -7.515517      5.417382
  H      -0.603584     -6.197630      4.642980
  H      -3.254092     -7.453693      3.784016
  H      -1.713188     -7.566376      2.890808
  H      -5.932049     -5.957744      1.875871
  H      -5.261305     -6.803608      3.271487
  H      -3.795169     -5.330038      1.043540
  H      -3.606679     -7.045860      1.502821
  H      -1.041361     -3.282501      1.127731
  H      -2.464097     -4.089572      0.454829
  H      -0.702555     -4.971319      2.789570
  H      -1.175437     -5.876539      1.328159
  C      -3.179022     -1.883913      1.785158
  C      -2.812680     -1.478259      0.455900
  C      -3.129332     -0.251741     -0.074668
  C      -2.775373     -0.044977     -1.520821
  O      -1.976064     -0.763096     -2.099246
  C      -3.855144      0.720368      0.699274
  C      -4.114238      2.103516      0.267067
  O      -3.616099      2.648029     -0.708321
  C      -4.270964      0.349921      1.958922
  C      -3.961515     -0.912529      2.528604
  C      -4.420779     -1.144112      3.826843
  O      -4.235691     -2.200867      4.514769
  C      -6.349532     -4.017051      3.382141
  C      -7.003291     -3.636274      4.572448
  C      -8.229873     -2.972108      4.596010
  C      -8.718871     -2.596961      5.949351
  O      -9.610347     -1.803721      6.197705
  C      -8.898956     -2.669321      3.383504
  C     -10.251790     -2.054272      3.284062
  O     -10.716594     -1.666086      2.220358
  C      -8.247588     -3.006074      2.199306
  C      -6.991677     -3.629572      2.153155
  C      -6.391007     -3.623962      0.803402
  O      -5.225837     -3.853979      0.499068
  C      -2.137443     -5.421556      6.831492
  C      -1.041435     -6.094666      7.462713
  C      -0.711075     -5.912723      8.792178
  C       0.441012     -6.728293      9.308797
  O       1.349443     -7.097591      8.582863
  C      -1.487487     -5.056441      9.633271
  C      -1.136195     -4.754012     11.028315
  O      -0.071550     -5.037873     11.559710
  C      -2.585472     -4.430405      9.070749
  C      -2.908412     -4.566400      7.706634
  C      -4.120516     -4.015657      7.243174
  O      -4.488163     -4.027507      6.036986
  H      -2.292927     -2.159382     -0.214370
  H      -3.308796      0.773161     -2.043138
  H      -4.791165      2.669541      0.954999
  H      -4.839460      1.062077      2.565283
  H      -5.006423     -0.361246      4.331988
  H      -6.536050     -3.897368      5.517486
  H      -8.153902     -3.097912      6.776946
  H     -10.817927     -1.950628      4.231089
  H      -8.740161     -2.735876      1.260251
  H      -7.112298     -3.286302      0.020396
  H      -0.401205     -6.774160      6.903504
  H       0.391208     -7.019333     10.377554
  H      -1.926849     -4.195530     11.588477
  H      -3.218179     -3.789272      9.692725
  H      -4.845264     -3.619911      7.975687
  N      -1.699623     -3.270327      4.659777
  N      -0.470735     -2.997521      4.889420
  H      -0.142144     -2.030522      4.827685
  H       0.112108     -3.665194      5.403942
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.337855677089
  N      -2.813187     -3.071999      2.255261
  C      -1.911706     -3.853508      1.394822
  C      -1.499669     -5.132907      2.079709
  N      -2.675293     -5.661203      2.820464
  C      -3.787473     -5.999891      1.871364
  C      -5.103620     -5.920957      2.602422
  N      -5.143260     -4.721419      3.441868
  Mo     -3.292409     -3.978027      4.209712
  N      -2.452835     -5.601304      5.523993
  C      -1.629265     -6.586431      4.826182
  C      -2.324404     -6.916387      3.547906
  H      -1.521415     -7.509902      5.413903
  H      -0.611934     -6.191356      4.648041
  H      -3.264631     -7.436475      3.771970
  H      -1.719415     -7.554766      2.886219
  H      -5.926759     -5.941437      1.874884
  H      -5.246476     -6.800973      3.257110
  H      -3.795569     -5.283702      1.050865
  H      -3.596324     -7.009149      1.474471
  H      -1.010262     -3.271728      1.144360
  H      -2.417441     -4.080833      0.443068
  H      -0.694035     -4.962327      2.803145
  H      -1.154828     -5.873515      1.339858
  C      -3.168386     -1.881520      1.756411
  C      -2.786080     -1.481923      0.431151
  C      -3.098401     -0.258545     -0.110407
  C      -2.725018     -0.059947     -1.551388
  O      -1.911464     -0.776600     -2.111478
  C      -3.836912      0.715331      0.647729
  C      -4.089536      2.095852      0.205098
  O      -3.585673      2.632048     -0.772052
  C      -4.267856      0.350130      1.904594
  C      -3.960908     -0.907458      2.484246
  C      -4.425716     -1.130900      3.782105
  O      -4.237229     -2.180881      4.478844
  C      -6.349969     -4.018802      3.402795
  C      -7.003224     -3.669480      4.602114
  C      -8.234670     -3.015199      4.644723
  C      -8.723703     -2.674625      6.006735
  O      -9.622565     -1.896353      6.274139
  C      -8.909050     -2.690859      3.440763
  C     -10.266138     -2.082453      3.358800
  O     -10.744219     -1.693126      2.301740
  C      -8.259601     -2.998763      2.247978
  C      -6.999453     -3.611891      2.184355
  C      -6.410508     -3.578628      0.829154
  O      -5.248379     -3.799733      0.508219
  C      -2.146200     -5.414061      6.826950
  C      -1.061632     -6.102094      7.461410
  C      -0.738073     -5.933387      8.794412
  C       0.397212     -6.769373      9.313820
  O       1.311943     -7.137906      8.595711
  C      -1.508151     -5.071868      9.636510
  C      -1.161848     -4.785077     11.035637
  O      -0.109138     -5.098823     11.574133
  C      -2.591858     -4.425711      9.069506
  C      -2.907134     -4.549935      7.702484
  C      -4.102319     -3.970734      7.234595
  O      -4.460764     -3.968608      6.025632
  H      -2.254806     -2.164264     -0.228218
  H      -3.259137      0.747460     -2.089168
  H      -4.790109      2.660118      0.870266
  H      -4.845108      1.063902      2.500461
  H      -5.016640     -0.346583      4.278693
  H      -6.530086     -3.947759      5.540108
  H      -8.153631     -3.189825      6.821731
  H     -10.837477     -2.020581      4.306280
  H      -8.757970     -2.713316      1.316468
  H      -7.142496     -3.235396      0.058916
  H      -0.424949     -6.785823      6.903410
  H       0.331846     -7.070452     10.378929
  H      -1.950159     -4.224798     11.597029
  H      -3.218285     -3.776703      9.689512
  H      -4.822351     -3.559465      7.962704
  N      -1.690642     -3.251652      4.651234
  N      -0.472901     -2.953436      4.892229
  H      -0.151690     -1.986835      4.779550
  H       0.098940     -3.582836      5.467782
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.339611695122
  N      -2.799746     -3.063729      2.245209
  C      -1.878358     -3.841104      1.401772
  C      -1.479476     -5.120756      2.092879
  N      -2.665213     -5.642301      2.819967
  C      -3.775103     -5.965731      1.864185
  C      -5.091445     -5.904929      2.596853
  N      -5.133766     -4.714107      3.450360
  Mo     -3.287854     -3.957682      4.203968
  N      -2.460139     -5.589783      5.521915
  C      -1.641640     -6.580634      4.826225
  C      -2.331308     -6.901877      3.543192
  H      -1.546118     -7.506654      5.412143
  H      -0.619705     -6.193303      4.655477
  H      -3.276536     -7.416072      3.759031
  H      -1.726568     -7.541974      2.882967
  H      -5.914099     -5.920308      1.869279
  H      -5.230924     -6.793437      3.241012
  H      -3.788618     -5.230396      1.061259
  H      -3.582247     -6.965823      1.445293
  H      -0.973895     -3.256219      1.170726
  H      -2.362918     -4.068429      0.439695
  H      -0.681897     -4.951712      2.826132
  H      -1.129684     -5.864793      1.358851
  C      -3.156447     -1.877396      1.732470
  C      -2.761470     -1.484875      0.409545
  C      -3.078632     -0.268108     -0.147032
  C      -2.693976     -0.079233     -1.585816
  O      -1.865629     -0.790911     -2.129509
  C      -3.833016      0.704577      0.593240
  C      -4.090170      2.078088      0.135220
  O      -3.580327      2.605987     -0.842920
  C      -4.273752      0.346138      1.849625
  C      -3.962708     -0.903423      2.442388
  C      -4.432086     -1.117697      3.739410
  O      -4.238417     -2.158546      4.445729
  C      -6.346304     -4.019179      3.421617
  C      -6.999339     -3.702106      4.628025
  C      -8.233332     -3.052476      4.687656
  C      -8.722707     -2.746214      6.057349
  O      -9.621383     -1.974964      6.341824
  C      -8.909499     -2.702568      3.492238
  C     -10.268273     -2.096043      3.427331
  O     -10.746022     -1.681238      2.380785
  C      -8.262770     -2.985694      2.291984
  C      -7.001719     -3.594575      2.212977
  C      -6.427584     -3.548038      0.851872
  O      -5.273559     -3.778624      0.515018
  C      -2.155510     -5.410686      6.824722
  C      -1.080307     -6.112617      7.460289
  C      -0.763817     -5.957743      8.796018
  C       0.358898     -6.809056      9.315992
  O       1.277177     -7.175438      8.602526
  C      -1.530591     -5.095503      9.641095
  C      -1.190648     -4.824970     11.044247
  O      -0.145154     -5.156506     11.585850
  C      -2.602756     -4.432467      9.072099
  C      -2.910348     -4.542703      7.701401
  C      -4.088263     -3.937420      7.229552
  O      -4.435541     -3.915024      6.018717
  H      -2.216817     -2.167451     -0.237517
  H      -3.233281      0.714725     -2.137986
  H      -4.807238      2.641880      0.782215
  H      -4.862499      1.059658      2.433523
  H      -5.028924     -0.331822      4.226639
  H      -6.522930     -4.000712      5.558613
  H      -8.148948     -3.275445      6.859879
  H     -10.836590     -2.053897      4.377196
  H      -8.765434     -2.686043      1.367624
  H      -7.165493     -3.192226      0.093812
  H      -0.445736     -6.797006      6.901508
  H       0.279890     -7.123407     10.376028
  H      -1.974068     -4.257927     11.604678
  H      -3.224997     -3.780313      9.692197
  H      -4.805972     -3.516513      7.954426
  N      -1.685879     -3.230781      4.650522
  N      -0.478133     -2.908746      4.899091
  H      -0.159387     -1.947554      4.735201
  H       0.083192     -3.497759      5.527105
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.341288168428
  N      -2.783067     -3.056067      2.236782
  C      -1.840911     -3.829890      1.412806
  C      -1.457260     -5.110713      2.109606
  N      -2.654596     -5.624848      2.819188
  C      -3.759688     -5.927201      1.851960
  C      -5.079323     -5.880909      2.578166
  N      -5.125429     -4.702493      3.447939
  Mo     -3.288057     -3.938708      4.198636
  N      -2.470324     -5.580003      5.521992
  C      -1.657553     -6.577075      4.828438
  C      -2.340859     -6.888682      3.538822
  H      -1.576673     -7.506089      5.412173
  H      -0.630022     -6.201999      4.665563
  H      -3.291218     -7.396957      3.744457
  H      -1.734837     -7.532273      2.882868
  H      -5.896292     -5.887598      1.844388
  H      -5.222839     -6.778093      3.209333
  H      -3.773152     -5.170878      1.068472
  H      -3.568214     -6.917210      1.408890
  H      -0.932933     -3.242876      1.201686
  H      -2.302345     -4.057870      0.439864
  H      -0.668218     -4.946724      2.853075
  H      -1.101918     -5.856970      1.380282
  C      -3.141541     -1.876836      1.708386
  C      -2.731636     -1.491543      0.388150
  C      -3.057060     -0.285026     -0.186735
  C      -2.657158     -0.108939     -1.622976
  O      -1.805196     -0.808845     -2.144004
  C      -3.833756      0.685455      0.531161
  C      -4.100930      2.049139      0.052475
  O      -3.575521      2.573338     -0.919025
  C      -4.285073      0.335276      1.786760
  C      -3.966410     -0.903625      2.396128
  C      -4.442228     -1.107628      3.692509
  O      -4.244360     -2.137651      4.410075
  C      -6.342588     -4.015618      3.436608
  C      -6.997063     -3.745167      4.652507
  C      -8.231540     -3.098744      4.736076
  C      -8.721697     -2.842910      6.115697
  O      -9.623396     -2.086400      6.426648
  C      -8.906661     -2.705910      3.553424
  C     -10.264781     -2.095777      3.512058
  O     -10.745831     -1.652589      2.479447
  C      -8.262315     -2.950793      2.343522
  C      -7.002092     -3.557965      2.242878
  C      -6.437381     -3.485891      0.878974
  O      -5.291047     -3.728342      0.528282
  C      -2.170288     -5.409494      6.824906
  C      -1.100927     -6.120778      7.462067
  C      -0.789387     -5.975962      8.799149
  C       0.326893     -6.835014      9.318523
  O       1.249797     -7.196089      8.609128
  C      -1.555340     -5.114541      9.647059
  C      -1.219832     -4.854632     11.052469
  O      -0.180676     -5.199841     11.597696
  C      -2.619768     -4.440788      9.076406
  C      -2.921032     -4.539599      7.702743
  C      -4.083608     -3.910351      7.227655
  O      -4.421592     -3.864809      6.016104
  H      -2.168933     -2.174058     -0.242976
  H      -3.202764      0.667722     -2.193198
  H      -4.828301      2.614885      0.685833
  H      -4.889012      1.047516      2.355966
  H      -5.046707     -0.319553      4.167396
  H      -6.519220     -4.077883      5.570862
  H      -8.153621     -3.407074      6.897949
  H     -10.835614     -2.096387      4.461085
  H      -8.767148     -2.623858      1.429970
  H      -7.176354     -3.105918      0.133991
  H      -0.466566     -6.803310      6.901191
  H       0.239476     -7.157974     10.375282
  H      -2.001440     -4.285311     11.612666
  H      -3.239429     -3.786638      9.696540
  H      -4.798200     -3.483310      7.952527
  N      -1.686446     -3.212163      4.654898
  N      -0.482575     -2.874589      4.897187
  H      -0.162105     -1.923591      4.683351
  H       0.071228     -3.421835      5.567842
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.342943782230
  N      -2.766963     -3.049552      2.229952
  C      -1.803340     -3.818988      1.426339
  C      -1.436658     -5.102074      2.127185
  N      -2.646373     -5.608829      2.817214
  C      -3.745074     -5.890385      1.836617
  C      -5.068935     -5.856028      2.553992
  N      -5.116026     -4.691080      3.440712
  Mo     -3.292734     -3.923082      4.193029
  N      -2.484329     -5.571439      5.523797
  C      -1.677310     -6.574295      4.831054
  C      -2.353761     -6.876598      3.534591
  H      -1.610488     -7.505927      5.412804
  H      -0.644136     -6.213241      4.674940
  H      -3.309133     -7.378975      3.729636
  H      -1.745993     -7.525238      2.884827
  H      -5.878860     -5.851791      1.812489
  H      -5.220123     -6.761238      3.171541
  H      -3.755336     -5.114759      1.071746
  H      -3.555376     -6.870111      1.370103
  H      -0.892209     -3.229425      1.236413
  H      -2.240584     -4.046695      0.442282
  H      -0.656518     -4.945601      2.881329
  H      -1.075453     -5.850161      1.402200
  C      -3.126673     -1.877665      1.686567
  C      -2.697845     -1.497361      0.370807
  C      -3.032009     -0.301851     -0.222316
  C      -2.609861     -0.135280     -1.654314
  O      -1.732700     -0.821456     -2.150421
  C      -3.835276      0.664151      0.470302
  C      -4.113883      2.017601     -0.028984
  O      -3.585993      2.533132     -1.003784
  C      -4.300228      0.320672      1.723433
  C      -3.973201     -0.906584      2.349905
  C      -4.459445     -1.102396      3.644693
  O      -4.256924     -2.121919      4.371991
  C      -6.338591     -4.013098      3.450068
  C      -6.996860     -3.795930      4.673513
  C      -8.231720     -3.153204      4.782129
  C      -8.724722     -2.957164      6.170955
  O      -9.619566     -2.206311      6.513025
  C      -8.902973     -2.710456      3.615349
  C     -10.260492     -2.096721      3.598754
  O     -10.732300     -1.595159      2.589104
  C      -8.258262     -2.910104      2.396857
  C      -6.999311     -3.515806      2.273582
  C      -6.438921     -3.411458      0.909688
  O      -5.299757     -3.668063      0.547525
  C      -2.187154     -5.409849      6.826924
  C      -1.122236     -6.129892      7.464750
  C      -0.813579     -5.991807      8.802075
  C       0.298608     -6.856171      9.321391
  O       1.224558     -7.213842      8.614357
  C      -1.578022     -5.129977      9.652398
  C      -1.244503     -4.876453     11.058785
  O      -0.207701     -5.227304     11.605420
  C      -2.636469     -4.447358      9.081473
  C      -2.933979     -4.537055      7.705553
  C      -4.082158     -3.885457      7.227470
  O      -4.414567     -3.817868      6.016033
  H      -2.112499     -2.176742     -0.243004
  H      -3.162412      0.621514     -2.244309
  H      -4.869005      2.576461      0.577450
  H      -4.921871      1.029799      2.277171
  H      -5.074429     -0.313215      4.104999
  H      -6.520295     -4.167913      5.577150
  H      -8.153484     -3.549592      6.929654
  H     -10.827622     -2.126080      4.549411
  H      -8.762607     -2.550506      1.495639
  H      -7.175335     -3.002848      0.177253
  H      -0.489597     -6.811556      6.901082
  H       0.204220     -7.187019     10.375183
  H      -2.022037     -4.300275     11.617545
  H      -3.252861     -3.790791      9.702241
  H      -4.791794     -3.452954      7.954689
  N      -1.692735     -3.196814      4.662732
  N      -0.490321     -2.844590      4.893174
  H      -0.167407     -1.906871      4.631069
  H       0.060037     -3.349377      5.597699
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.344586904494
  N      -2.749845     -3.041871      2.223120
  C      -1.765927     -3.807483      1.440020
  C      -1.419100     -5.094367      2.143320
  N      -2.642680     -5.592478      2.813597
  C      -3.734147     -5.855341      1.819682
  C      -5.061272     -5.830816      2.531560
  N      -5.103376     -4.678299      3.435040
  Mo     -3.296589     -3.907804      4.186427
  N      -2.500924     -5.562495      5.524754
  C      -1.702693     -6.573199      4.832148
  C      -2.372514     -6.865112      3.530174
  H      -1.650663     -7.506444      5.412894
  H      -0.663533     -6.227158      4.682061
  H      -3.334140     -7.359007      3.715541
  H      -1.765356     -7.520145      2.886105
  H      -5.867328     -5.812335      1.785771
  H      -5.220228     -6.743632      3.135506
  H      -3.738567     -5.063278      1.071573
  H      -3.544245     -6.825104      1.332466
  H      -0.851392     -3.216020      1.273415
  H      -2.178784     -4.032575      0.444751
  H      -0.648629     -4.946965      2.909182
  H      -1.052654     -5.844592      1.422897
  C      -3.109800     -1.876097      1.665783
  C      -2.662006     -1.500652      0.354478
  C      -3.005834     -0.316726     -0.256606
  C      -2.563834     -0.159587     -1.685043
  O      -1.664340     -0.832895     -2.158419
  C      -3.835017      0.644020      0.410990
  C      -4.128107      1.986718     -0.108492
  O      -3.584157      2.502895     -1.074617
  C      -4.312448      0.307375      1.661758
  C      -3.977722     -0.908053      2.305231
  C      -4.476461     -1.096964      3.597656
  O      -4.268746     -2.107366      4.333603
  C      -6.334147     -4.011238      3.466924
  C      -6.997133     -3.847536      4.694854
  C      -8.232965     -3.209268      4.825833
  C      -8.730055     -3.071976      6.221196
  O      -9.628697     -2.338445      6.590506
  C      -8.898054     -2.717273      3.676440
  C     -10.254029     -2.097779      3.682129
  O     -10.718550     -1.549967      2.693158
  C      -8.251579     -2.872858      2.451624
  C      -6.994295     -3.477583      2.307690
  C      -6.436508     -3.346717      0.944260
  O      -5.304380     -3.620243      0.572132
  C      -2.202875     -5.408568      6.828566
  C      -1.144574     -6.140772      7.466160
  C      -0.837225     -6.007024      8.803499
  C       0.268276     -6.880153      9.324818
  O       1.195003     -7.240049      8.619364
  C      -1.595586     -5.139924      9.654449
  C      -1.260952     -4.890473     11.061101
  O      -0.227465     -5.250877     11.608641
  C      -2.646274     -4.445440      9.084208
  C      -2.942679     -4.528293      7.707107
  C      -4.076083     -3.853124      7.226541
  O      -4.405714     -3.767091      6.014854
  H      -2.054373     -2.174776     -0.243384
  H      -3.123382      0.577431     -2.293321
  H      -4.893250      2.545172      0.485698
  H      -4.951549      1.012933      2.200348
  H      -5.103472     -0.308412      4.042994
  H      -6.523747     -4.256436      5.583867
  H      -8.167767     -3.703856      6.954278
  H     -10.824256     -2.164856      4.629024
  H      -8.754144     -2.481704      1.562659
  H      -7.166691     -2.904791      0.224784
  H      -0.517807     -6.826194      6.900602
  H       0.166962     -7.216287     10.376331
  H      -2.032184     -4.305077     11.619152
  H      -3.255995     -3.783218      9.705823
  H      -4.777504     -3.410480      7.955835
  N      -1.701474     -3.183174      4.669890
  N      -0.501791     -2.812898      4.891513
  H      -0.176967     -1.890733      4.581793
  H       0.046509     -3.276465      5.624419
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.346128853994
  N      -2.727592     -3.030987      2.214869
  C      -1.724344     -3.794897      1.454441
  C      -1.398576     -5.086741      2.159495
  N      -2.637244     -5.576946      2.807630
  C      -3.718064     -5.820427      1.798241
  C      -5.050406     -5.803427      2.500627
  N      -5.089708     -4.664014      3.420310
  Mo     -3.300084     -3.892197      4.177006
  N      -2.516579     -5.554575      5.522238
  C      -1.727394     -6.574122      4.832885
  C      -2.388706     -6.854641      3.524220
  H      -1.692884     -7.508669      5.412875
  H      -0.682088     -6.242805      4.692861
  H      -3.356768     -7.339723      3.698632
  H      -1.781666     -7.514826      2.885118
  H      -5.851569     -5.767045      1.749673
  H      -5.218990     -6.724255      3.089176
  H      -3.712722     -5.012424      1.066981
  H      -3.524802     -6.780424      1.293198
  H      -0.805344     -3.203484      1.313532
  H      -2.110651     -4.017056      0.447558
  H      -0.640260     -4.948588      2.938783
  H      -1.024901     -5.837243      1.443040
  C      -3.086714     -1.872633      1.642711
  C      -2.620265     -1.502893      0.335504
  C      -2.975386     -0.333248     -0.294830
  C      -2.516160     -0.187869     -1.719067
  O      -1.597074     -0.849508     -2.171098
  C      -3.831703      0.621724      0.347471
  C      -4.140355      1.952235     -0.194992
  O      -3.593411      2.463915     -1.162292
  C      -4.321236      0.293325      1.595169
  C      -3.977720     -0.909242      2.257577
  C      -4.490324     -1.090508      3.546592
  O      -4.280238     -2.091378      4.294336
  C      -6.328963     -4.009871      3.479277
  C      -6.991250     -3.909842      4.714253
  C      -8.225114     -3.275476      4.877575
  C      -8.722124     -3.206840      6.278657
  O      -9.615039     -2.486163      6.686087
  C      -8.886318     -2.723197      3.754203
  C     -10.237866     -2.092806      3.791312
  O     -10.699042     -1.493812      2.830719
  C      -8.245074     -2.826569      2.520885
  C      -6.991980     -3.431898      2.345422
  C      -6.442787     -3.271336      0.980853
  O      -5.323053     -3.568517      0.588115
  C      -2.223634     -5.405824      6.827939
  C      -1.172864     -6.147874      7.468326
  C      -0.869690     -6.018591      8.807073
  C       0.229348     -6.899064      9.331670
  O       1.158620     -7.261193      8.630089
  C      -1.625214     -5.147417      9.655892
  C      -1.293042     -4.901655     11.064025
  O      -0.266236     -5.273387     11.616844
  C      -2.667765     -4.443319      9.082835
  C      -2.959397     -4.520201      7.704759
  C      -4.079812     -3.823126      7.221221
  O      -4.402722     -3.718352      6.008178
  H      -1.990192     -2.171882     -0.244890
  H      -3.082639      0.529028     -2.345125
  H      -4.925536      2.504814      0.378479
  H      -4.979093      0.995239      2.116222
  H      -5.130242     -0.303819      3.976761
  H      -6.518112     -4.363610      5.581763
  H      -8.163008     -3.878648      6.978001
  H     -10.809840     -2.205936      4.733027
  H      -8.749675     -2.395941      1.651280
  H      -7.167935     -2.787746      0.283075
  H      -0.549309     -6.836014      6.902160
  H       0.121268     -7.237704     10.381844
  H      -2.062154     -4.311048     11.620147
  H      -3.273461     -3.776174      9.703611
  H      -4.775279     -3.371128      7.950196
  N      -1.708938     -3.167585      4.677415
  N      -0.512396     -2.778118      4.888204
  H      -0.190538     -1.871108      4.534048
  H       0.037544     -3.201040      5.643781
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.347592343731
  N      -2.707514     -3.021488      2.205115
  C      -1.686399     -3.784780      1.467206
  C      -1.383253     -5.082150      2.173561
  N      -2.637268     -5.563424      2.800479
  C      -3.707478     -5.792831      1.777040
  C      -5.044176     -5.782082      2.472591
  N      -5.076054     -4.653541      3.408056
  Mo     -3.303696     -3.879770      4.166055
  N      -2.536284     -5.547751      5.517871
  C      -1.758190     -6.578396      4.832041
  C      -2.411244     -6.846563      3.517662
  H      -1.741780     -7.514211      5.410824
  H      -0.706723     -6.261652      4.702480
  H      -3.387180     -7.319031      3.681901
  H      -1.807341     -7.512384      2.881453
  H      -5.843240     -5.726636      1.720603
  H      -5.220724     -6.710885      3.045800
  H      -3.693111     -4.973260      1.058665
  H      -3.508225     -6.744777      1.259363
  H      -0.762828     -3.194761      1.352315
  H      -2.047114     -4.002260      0.450062
  H      -0.637540     -4.952686      2.966563
  H      -1.003799     -5.833964      1.461721
  C      -3.064639     -1.868989      1.619321
  C      -2.577846     -1.503503      0.318193
  C      -2.940972     -0.345758     -0.329250
  C      -2.462460     -0.208161     -1.747349
  O      -1.527293     -0.861136     -2.178754
  C      -3.821663      0.603149      0.289028
  C      -4.142882      1.922791     -0.272712
  O      -3.591131      2.432685     -1.238598
  C      -4.323651      0.281697      1.533297
  C      -3.974345     -0.909611      2.212411
  C      -4.501125     -1.084391      3.496515
  O      -4.289817     -2.076862      4.255470
  C      -6.325542     -4.015050      3.494772
  C      -6.987757     -3.980764      4.732049
  C      -8.220406     -3.351634      4.925694
  C      -8.720324     -3.353532      6.327719
  O      -9.610831     -2.650628      6.770237
  C      -8.875252     -2.738105      3.831325
  C     -10.221796     -2.097421      3.898517
  O     -10.673578     -1.443059      2.970309
  C      -8.236093     -2.785163      2.593345
  C      -6.987219     -3.389681      2.388266
  C      -6.443446     -3.192680      1.025258
  O      -5.337248     -3.511178      0.610529
  C      -2.244964     -5.400598      6.824258
  C      -1.204431     -6.154060      7.467230
  C      -0.902709     -6.025275      8.806750
  C       0.186212     -6.916514      9.335533
  O       1.114547     -7.286945      8.636735
  C      -1.650082     -5.143982      9.651400
  C      -1.316384     -4.897619     11.059441
  O      -0.293175     -5.276914     11.613829
  C      -2.683235     -4.428508      9.075386
  C      -2.972705     -4.504095      7.697167
  C      -4.078584     -3.785080      7.211713
  O      -4.397191     -3.667767      5.997549
  H      -1.925617     -2.165491     -0.245631
  H      -3.034058      0.489380     -2.390446
  H      -4.944473      2.469627      0.283364
  H      -4.997382      0.980420      2.038409
  H      -5.153316     -0.300442      3.912740
  H      -6.517205     -4.479830      5.576548
  H      -8.169419     -4.067359      6.990796
  H     -10.798652     -2.255922      4.830832
  H      -8.739788     -2.312225      1.745263
  H      -7.160675     -2.663512      0.352895
  H      -0.588035     -6.850085      6.902905
  H       0.071411     -7.255353     10.384835
  H      -2.077453     -4.293223     11.612053
  H      -3.281106     -3.752397      9.694258
  H      -4.765348     -3.318552      7.939184
  N      -1.715586     -3.154105      4.683137
  N      -0.527239     -2.740808      4.891790
  H      -0.208810     -1.850678      4.493376
  H       0.021452     -3.126161      5.668361
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.348874051047
  N      -2.683706     -3.008876      2.194695
  C      -1.648151     -3.774184      1.479262
  C      -1.367568     -5.076507      2.187332
  N      -2.635491     -5.548392      2.792982
  C      -3.694111     -5.765789      1.755167
  C      -5.036469     -5.758113      2.440621
  N      -5.061557     -4.640042      3.389985
  Mo     -3.305497     -3.864710      4.153727
  N      -2.554892     -5.538014      5.510479
  C      -1.787753     -6.580595      4.830769
  C      -2.431830     -6.836118      3.510090
  H      -1.792144     -7.517424      5.408421
  H      -0.729886     -6.280146      4.713713
  H      -3.415473     -7.295211      3.664221
  H      -1.831439     -7.507193      2.876096
  H      -5.831374     -5.683069      1.686055
  H      -5.223600     -6.693851      2.998851
  H      -3.670111     -4.937753      1.046260
  H      -3.489123     -6.711862      1.229270
  H      -0.719493     -3.187799      1.388480
  H      -1.985141     -3.987603      0.453271
  H      -0.634296     -4.955616      2.993129
  H      -0.983403     -5.829697      1.479561
  C      -3.037965     -1.862841      1.594982
  C      -2.533817     -1.503171      0.298913
  C      -2.904847     -0.357948     -0.366549
  C      -2.412647     -0.230305     -1.780076
  O      -1.464676     -0.876077     -2.194041
  C      -3.806233      0.586022      0.229332
  C      -4.139269      1.893674     -0.352653
  O      -3.584878      2.400282     -1.318655
  C      -4.318068      0.273182      1.471631
  C      -3.963779     -0.906870      2.167557
  C      -4.504158     -1.074157      3.446448
  O      -4.295297     -2.057302      4.218235
  C      -6.320097     -4.020095      3.507617
  C      -6.974827     -4.051521      4.747517
  C      -8.205570     -3.429906      4.977226
  C      -8.702187     -3.500302      6.378546
  O      -9.582253     -2.810707      6.860503
  C      -8.860356     -2.758322      3.917510
  C     -10.201849     -2.110645      4.022858
  O     -10.649961     -1.404198      3.132436
  C      -8.230525     -2.749124      2.673813
  C      -6.986677     -3.350506      2.433321
  C      -6.457268     -3.123677      1.068835
  O      -5.371709     -3.469645      0.624137
  C      -2.269089     -5.391717      6.817449
  C      -1.239860     -6.155346      7.465242
  C      -0.942202     -6.028107      8.806129
  C       0.136435     -6.928524      9.339608
  O       1.063819     -7.307921      8.644593
  C      -1.684546     -5.138606      9.645800
  C      -1.352816     -4.892794     11.054526
  O      -0.340434     -5.290279     11.615624
  C      -2.708497     -4.413803      9.064686
  C      -2.992428     -4.487566      7.685224
  C      -4.084738     -3.750450      7.196710
  O      -4.395875     -3.620329      5.981588
  H      -1.862275     -2.159976     -0.248017
  H      -2.986801      0.451856     -2.437267
  H      -4.952901      2.436907      0.189365
  H      -5.005467      0.969710      1.960975
  H      -5.166409     -0.291473      3.849069
  H      -6.500660     -4.592968      5.564491
  H      -8.151395     -4.247445      7.003776
  H     -10.778542     -2.314117      4.946597
  H      -8.739058     -2.237004      1.851860
  H      -7.166900     -2.547809      0.427589
  H      -0.628678     -6.858342      6.903992
  H       0.014287     -7.266982     10.388199
  H      -2.113937     -4.287432     11.606008
  H      -3.301626     -3.731216      9.680829
  H      -4.766401     -3.272931      7.921458
  N      -1.720418     -3.136810      4.687871
  N      -0.541885     -2.698922      4.895642
  H      -0.228172     -1.825628      4.457626
  H       0.006408     -3.051600      5.687556
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.349903941874
  N      -2.659677     -2.998129      2.183752
  C      -1.612876     -3.767708      1.489214
  C      -1.356439     -5.075445      2.198356
  N      -2.638033     -5.533510      2.785069
  C      -3.686342     -5.736731      1.733583
  C      -5.034490     -5.730076      2.408752
  N      -5.052506     -4.624415      3.374235
  Mo     -3.306330     -3.849420      4.141702
  N      -2.577868     -5.527787      5.501777
  C      -1.823593     -6.584520      4.828384
  C      -2.460000     -6.826288      3.501068
  H      -1.850288     -7.522462      5.403827
  H      -0.759668     -6.301962      4.723354
  H      -3.452544     -7.268179      3.646147
  H      -1.865928     -7.504315      2.868582
  H      -5.824545     -5.633367      1.651852
  H      -5.233567     -6.673318      2.950016
  H      -3.653383     -4.901504      1.032691
  H      -3.478059     -6.677968      1.200575
  H      -0.678283     -3.187634      1.420544
  H      -1.929251     -3.975931      0.455749
  H      -0.634043     -4.964427      3.015156
  H      -0.971393     -5.831200      1.493884
  C      -3.008647     -1.857378      1.571279
  C      -2.488798     -1.504199      0.280532
  C      -2.861387     -0.367929     -0.399986
  C      -2.354615     -0.248804     -1.807925
  O      -1.397740     -0.891641     -2.205289
  C      -3.776208      0.574820      0.176981
  C      -4.112902      1.873641     -0.421495
  O      -3.561580      2.370765     -1.393958
  C      -4.297258      0.271223      1.417889
  C      -3.943057     -0.900440      2.127662
  C      -4.493505     -1.058257      3.402911
  O      -4.291103     -2.033470      4.186611
  C      -6.318660     -4.025530      3.525345
  C      -6.967086     -4.124129      4.763687
  C      -8.199349     -3.517792      5.026142
  C      -8.695070     -3.656701      6.422278
  O      -9.580517     -2.997379      6.935302
  C      -8.856441     -2.794285      4.002166
  C     -10.197140     -2.150976      4.144060
  O     -10.645738     -1.399456      3.292175
  C      -8.232627     -2.723024      2.757259
  C      -6.989935     -3.312589      2.484941
  C      -6.470156     -3.047614      1.123092
  O      -5.401920     -3.409873      0.650970
  C      -2.294869     -5.379886      6.808792
  C      -1.278953     -6.155027      7.462257
  C      -0.982348     -6.028117      8.803691
  C       0.081559     -6.942511      9.340938
  O       1.007943     -7.332649      8.650673
  C      -1.714750     -5.125826      9.638449
  C      -1.382190     -4.879836     11.046875
  O      -0.364459     -5.269225     11.603762
  C      -2.727560     -4.389433      9.051757
  C      -3.008798     -4.464069      7.671470
  C      -4.086657     -3.707692      7.180960
  O      -4.392247     -3.568607      5.965419
  H      -1.802598     -2.158629     -0.250899
  H      -2.927805      0.421166     -2.478336
  H      -4.941977      2.411627      0.102340
  H      -4.992535      0.968818      1.894233
  H      -5.160368     -0.273707      3.794349
  H      -6.487332     -4.703346      5.551970
  H      -8.154244     -4.443863      7.005906
  H     -10.776562     -2.407670      5.052758
  H      -8.746449     -2.173974      1.963035
  H      -7.171139     -2.427873      0.513819
  H      -0.675831     -6.868674      6.905803
  H      -0.048255     -7.278062     10.389566
  H      -2.124531     -4.243157     11.588489
  H      -3.312542     -3.696687      9.664140
  H      -4.759905     -3.215581      7.903678
  N      -1.721346     -3.120956      4.687519
  N      -0.551953     -2.662469      4.895359
  H      -0.237724     -1.810845      4.416338
  H      -0.005507     -2.986270      5.700670
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.350803370210
  N      -2.638934     -2.989780      2.170095
  C      -1.582658     -3.764331      1.495329
  C      -1.349321     -5.075927      2.206538
  N      -2.642711     -5.518838      2.777384
  C      -3.682869     -5.712027      1.715321
  C      -5.035710     -5.703505      2.381445
  N      -5.044767     -4.608251      3.359188
  Mo     -3.306854     -3.832953      4.128186
  N      -2.598358     -5.512044      5.491550
  C      -1.858388     -6.583665      4.825078
  C      -2.489465     -6.814660      3.493310
  H      -1.907711     -7.520810      5.400436
  H      -0.788645     -6.321291      4.728843
  H      -3.489929     -7.239600      3.632650
  H      -1.902804     -7.501364      2.863405
  H      -5.819818     -5.587614      1.621475
  H      -5.248509     -6.651748      2.908841
  H      -3.642745     -4.873930      1.017670
  H      -3.473940     -6.651278      1.179206
  H      -0.642979     -3.190477      1.445931
  H      -1.880225     -3.968943      0.455837
  H      -0.635757     -4.974064      3.032252
  H      -0.965452     -5.835846      1.505820
  C      -2.982913     -1.854186      1.544532
  C      -2.446944     -1.506494      0.259640
  C      -2.817743     -0.377044     -0.434526
  C      -2.292312     -0.263398     -1.836041
  O      -1.324001     -0.900050     -2.215060
  C      -3.744598      0.564554      0.123564
  C      -4.083171      1.855839     -0.488909
  O      -3.520842      2.352814     -1.454995
  C      -4.275588      0.269127      1.362972
  C      -3.923594     -0.894783      2.085217
  C      -4.482855     -1.042019      3.358097
  O      -4.286670     -2.007758      4.153716
  C      -6.317648     -4.032103      3.544522
  C      -6.958315     -4.192335      4.779109
  C      -8.193760     -3.604969      5.071646
  C      -8.686622     -3.808453      6.460743
  O      -9.562356     -3.164949      7.008956
  C      -8.856601     -2.838064      4.083319
  C     -10.199278     -2.207031      4.260190
  O     -10.646565     -1.407809      3.452557
  C      -8.239126     -2.707143      2.839686
  C      -6.996081     -3.280714      2.538279
  C      -6.485297     -2.977510      1.180947
  O      -5.434898     -3.355338      0.682886
  C      -2.316912     -5.363221      6.798479
  C      -1.313654     -6.149382      7.457623
  C      -1.018197     -6.021561      8.799039
  C       0.032622     -6.946721      9.341625
  O       0.954380     -7.352590      8.654392
  C      -1.741259     -5.106797      9.628959
  C      -1.406800     -4.858980     11.036282
  O      -0.405506     -5.278578     11.601079
  C      -2.744347     -4.361072      9.037487
  C      -3.022877     -4.436683      7.655923
  C      -4.087666     -3.665868      7.161435
  O      -4.387301     -3.519725      5.945353
  H      -1.746763     -2.158531     -0.256212
  H      -2.861000      0.397344     -2.519055
  H      -4.913100      2.397379      0.030047
  H      -4.976967      0.968351      1.827587
  H      -5.151210     -0.252543      3.737561
  H      -6.470130     -4.802134      5.539086
  H      -8.137594     -4.614211      7.010368
  H     -10.776335     -2.509454      5.155978
  H      -8.759643     -2.126301      2.073125
  H      -7.177349     -2.319481      0.602084
  H      -0.718527     -6.873338      6.906048
  H      -0.104834     -7.278511     10.390538
  H      -2.152407     -4.229400     11.581381
  H      -3.322363     -3.659605      9.646276
  H      -4.755091     -3.162861      7.882074
  N      -1.722866     -3.103769      4.684128
  N      -0.564692     -2.622821      4.896212
  H      -0.246892     -1.792384      4.383362
  H      -0.020874     -2.924136      5.711577
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.351421395319
  N      -2.620361     -2.981691      2.160774
  C      -1.558248     -3.761244      1.501873
  C      -1.343435     -5.076655      2.212679
  N      -2.644768     -5.509312      2.770679
  C      -3.677347     -5.696207      1.699661
  C      -5.035710     -5.682603      2.354292
  N      -5.040257     -4.594935      3.338412
  Mo     -3.310409     -3.820607      4.116146
  N      -2.614658     -5.498786      5.481422
  C      -1.884956     -6.581519      4.822848
  C      -2.510469     -6.806027      3.487656
  H      -1.953748     -7.515906      5.400889
  H      -0.810615     -6.337074      4.733869
  H      -3.516169     -7.219347      3.622769
  H      -1.928317     -7.500455      2.862081
  H      -5.810062     -5.550710      1.586860
  H      -5.265034     -6.632758      2.871392
  H      -3.628646     -4.857925      1.002449
  H      -3.468877     -6.635687      1.163844
  H      -0.614556     -3.192679      1.468948
  H      -1.840129     -3.962600      0.457139
  H      -0.635927     -4.984598      3.044492
  H      -0.960722     -5.838385      1.513090
  C      -2.958058     -1.849485      1.525858
  C      -2.406476     -1.504137      0.245984
  C      -2.774239     -0.379252     -0.458260
  C      -2.230667     -0.264644     -1.854304
  O      -1.250101     -0.890854     -2.220523
  C      -3.712213      0.559821      0.084855
  C      -4.052759      1.845661     -0.537909
  O      -3.488114      2.338716     -1.504635
  C      -4.253209      0.269480      1.321581
  C      -3.904637     -0.888767      2.053511
  C      -4.474943     -1.029058      3.323387
  O      -4.286525     -1.987561      4.128379
  C      -6.317098     -4.036790      3.551976
  C      -6.939480     -4.233899      4.790231
  C      -8.173818     -3.659902      5.113410
  C      -8.648220     -3.899512      6.503405
  O      -9.516088     -3.269553      7.079133
  C      -8.851430     -2.869276      4.154857
  C     -10.193772     -2.248426      4.368649
  O     -10.651647     -1.423303      3.593755
  C      -8.252609     -2.702965      2.905937
  C      -7.012978     -3.266180      2.573598
  C      -6.526111     -2.952046      1.211052
  O      -5.500425     -3.355309      0.684204
  C      -2.338407     -5.351630      6.789308
  C      -1.341782     -6.143681      7.452095
  C      -1.049690     -6.016735      8.793925
  C      -0.004272     -6.945576      9.340520
  O       0.917510     -7.356464      8.656230
  C      -1.772369     -5.098528      9.621007
  C      -1.441180     -4.850534     11.028955
  O      -0.439430     -5.267243     11.595163
  C      -2.771763     -4.350565      9.026453
  C      -3.045953     -4.424511      7.643460
  C      -4.105694     -3.649710      7.144158
  O      -4.396932     -3.494261      5.927218
  H      -1.694394     -2.153984     -0.256219
  H      -2.794223      0.392767     -2.544692
  H      -4.890237      2.385003     -0.028866
  H      -4.960746      0.969328      1.775723
  H      -5.144108     -0.234542      3.691596
  H      -6.434763     -4.857446      5.528385
  H      -8.097978     -4.724193      7.022719
  H     -10.761715     -2.586301      5.257396
  H      -8.786962     -2.105766      2.161931
  H      -7.211709     -2.265352      0.658240
  H      -0.749158     -6.871039      6.902085
  H      -0.145381     -7.274678     10.389776
  H      -2.183050     -4.212995     11.569714
  H      -3.350014     -3.647973      9.633629
  H      -4.775374     -3.147366      7.863201
  N      -1.729538     -3.090290      4.682485
  N      -0.580135     -2.587607      4.892669
  H      -0.262007     -1.773654      4.355026
  H      -0.031990     -2.869870      5.710993
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.351913437896
  N      -2.603700     -2.980888      2.148695
  C      -1.536106     -3.765678      1.504478
  C      -1.344163     -5.086972      2.213173
  N      -2.656046     -5.499082      2.762423
  C      -3.683907     -5.667273      1.682954
  C      -5.047303     -5.652829      2.329597
  N      -5.047494     -4.581729      3.332418
  Mo     -3.312011     -3.808832      4.104748
  N      -2.641724     -5.484211      5.472179
  C      -1.925528     -6.581441      4.819171
  C      -2.548909     -6.798375      3.479317
  H      -2.012736     -7.513729      5.397946
  H      -0.847714     -6.353239      4.735222
  H      -3.562771     -7.192131      3.611326
  H      -1.976998     -7.504225      2.857170
  H      -5.812409     -5.495280      1.557582
  H      -5.293007     -6.610437      2.825245
  H      -3.628507     -4.822177      0.993590
  H      -3.478575     -6.602668      1.138762
  H      -0.587497     -3.204593      1.489123
  H      -1.804051     -3.959893      0.454633
  H      -0.640626     -5.007962      3.049489
  H      -0.969551     -5.852877      1.513906
  C      -2.932984     -1.850619      1.505237
  C      -2.366113     -1.510341      0.231752
  C      -2.721159     -0.385098     -0.478701
  C      -2.150141     -0.269226     -1.863232
  O      -1.156143     -0.887302     -2.205872
  C      -3.663805      0.556615      0.050662
  C      -3.996798      1.841486     -0.578599
  O      -3.422906      2.331890     -1.541443
  C      -4.216085      0.273139      1.284635
  C      -3.876879     -0.882342      2.023987
  C      -4.450553     -1.010120      3.294830
  O      -4.271420     -1.963571      4.107729
  C      -6.327542     -4.045334      3.576181
  C      -6.943666     -4.288507      4.809031
  C      -8.186326     -3.743190      5.149525
  C      -8.656675     -4.029867      6.531753
  O      -9.529771     -3.424597      7.126416
  C      -8.876901     -2.933203      4.216936
  C     -10.230716     -2.345637      4.451809
  O     -10.696687     -1.489700      3.715808
  C      -8.279495     -2.712756      2.975167
  C      -7.032182     -3.247855      2.625820
  C      -6.546081     -2.885790      1.274198
  O      -5.522389     -3.275389      0.730819
  C      -2.360217     -5.332621      6.779756
  C      -1.373964     -6.134763      7.445990
  C      -1.075524     -6.003338      8.785923
  C      -0.043867     -6.945210      9.336227
  O       0.871071     -7.373822      8.653240
  C      -1.781375     -5.068279      9.609486
  C      -1.437967     -4.814140     11.013305
  O      -0.435549     -5.237976     11.573530
  C      -2.772333     -4.311017      9.013076
  C      -3.051906     -4.390401      7.631237
  C      -4.101984     -3.603016      7.130239
  O      -4.391189     -3.449587      5.912494
  H      -1.646573     -2.161934     -0.257827
  H      -2.707621      0.376723     -2.569124
  H      -4.839910      2.381370     -0.079249
  H      -4.924094      0.978261      1.730118
  H      -5.115297     -0.207939      3.654558
  H      -6.425249     -4.924287      5.527672
  H      -8.099408     -4.865146      7.026189
  H     -10.799004     -2.738029      5.317559
  H      -8.821926     -2.095915      2.253120
  H      -7.227121     -2.173435      0.748663
  H      -0.792160     -6.874526      6.900713
  H      -0.192205     -7.270519     10.385777
  H      -2.166088     -4.161211     11.554295
  H      -3.338399     -3.594928      9.616283
  H      -4.762421     -3.087028      7.848215
  N      -1.726453     -3.080389      4.670397
  N      -0.584737     -2.562776      4.882980
  H      -0.248669     -1.782337      4.307260
  H      -0.035588     -2.828295      5.706979
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.352169825648
  N      -2.592956     -2.979972      2.135428
  C      -1.521400     -3.770864      1.505850
  C      -1.347324     -5.093876      2.216481
  N      -2.665994     -5.492107      2.757137
  C      -3.689471     -5.651956      1.673649
  C      -5.053863     -5.630133      2.312734
  N      -5.044792     -4.566275      3.317754
  Mo     -3.311242     -3.795331      4.094076
  N      -2.648460     -5.467142      5.460641
  C      -1.948833     -6.575996      4.813753
  C      -2.574639     -6.789833      3.475275
  H      -2.055809     -7.503201      5.397622
  H      -0.866546     -6.369405      4.731167
  H      -3.591469     -7.175422      3.607597
  H      -2.008113     -7.503745      2.857364
  H      -5.808499     -5.456829      1.533512
  H      -5.317123     -6.587455      2.799902
  H      -3.626002     -4.806715      0.985089
  H      -3.489388     -6.588038      1.128653
  H      -0.569060     -3.215913      1.504234
  H      -1.773161     -3.964356      0.452410
  H      -0.646847     -5.024138      3.056257
  H      -0.976865     -5.864074      1.519366
  C      -2.915337     -1.854286      1.481696
  C      -2.326388     -1.513124      0.216977
  C      -2.674802     -0.392907     -0.503605
  C      -2.065405     -0.270030     -1.872193
  O      -1.041663     -0.856415     -2.180871
  C      -3.639697      0.539961      0.000335
  C      -3.976208      1.817255     -0.642277
  O      -3.395687      2.306904     -1.601293
  C      -4.210113      0.257878      1.226800
  C      -3.871590     -0.888124      1.979899
  C      -4.453718     -1.004318      3.249828
  O      -4.277597     -1.942295      4.077776
  C      -6.325171     -4.041987      3.587849
  C      -6.934847     -4.335272      4.813861
  C      -8.176165     -3.806417      5.182879
  C      -8.637169     -4.143456      6.556787
  O      -9.499329     -3.553772      7.181740
  C      -8.872288     -2.960356      4.287784
  C     -10.224601     -2.384921      4.556606
  O     -10.693639     -1.492534      3.867856
  C      -8.284454     -2.691552      3.051309
  C      -7.040015     -3.212405      2.672870
  C      -6.560002     -2.805378      1.333038
  O      -5.554458     -3.203394      0.763931
  C      -2.373062     -5.321152      6.768994
  C      -1.392316     -6.128876      7.439099
  C      -1.096938     -5.996223      8.778884
  C      -0.068163     -6.938212      9.334303
  O       0.849065     -7.368987      8.656423
  C      -1.803430     -5.058404      9.599620
  C      -1.463001     -4.803548     11.003688
  O      -0.464117     -5.229435     11.568236
  C      -2.791724     -4.300805      9.000838
  C      -3.066549     -4.378638      7.618046
  C      -4.113456     -3.592356      7.110162
  O      -4.390085     -3.430491      5.891318
  H      -1.589058     -2.158880     -0.253008
  H      -2.614215      0.365147     -2.594581
  H      -4.832865      2.350606     -0.159489
  H      -4.931126      0.959712      1.656069
  H      -5.120059     -0.194843      3.591778
  H      -6.410162     -4.998311      5.502206
  H      -8.086184     -5.004258      7.012294
  H     -10.790687     -2.824685      5.400854
  H      -8.831844     -2.046609      2.358249
  H      -7.235691     -2.067742      0.836427
  H      -0.813443     -6.871462      6.894825
  H      -0.210747     -7.247180     10.389565
  H      -2.190429     -4.147312     11.541572
  H      -3.359603     -3.585003      9.602509
  H      -4.783767     -3.084397      7.824685
  N      -1.732521     -3.070782      4.670591
  N      -0.606567     -2.528177      4.892119
  H      -0.279088     -1.739044      4.324099
  H      -0.052451     -2.796276      5.710773
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.352579852329
  N      -2.588657     -2.985080      2.127322
  C      -1.521525     -3.782527      1.498669
  C      -1.359770     -5.110895      2.202831
  N      -2.680422     -5.499684      2.747758
  C      -3.704264     -5.658900      1.663151
  C      -5.071914     -5.629623      2.299165
  N      -5.061189     -4.570144      3.310008
  Mo     -3.321008     -3.800443      4.082789
  N      -2.672775     -5.461793      5.452753
  C      -1.976982     -6.578208      4.811048
  C      -2.600381     -6.795371      3.473047
  H      -2.086947     -7.501237      5.400690
  H      -0.894246     -6.375087      4.727407
  H      -3.621158     -7.170635      3.605714
  H      -2.039496     -7.518129      2.860361
  H      -5.819946     -5.442947      1.516251
  H      -5.345590     -6.587953      2.777926
  H      -3.633213     -4.817213      0.971355
  H      -3.505829     -6.597704      1.122185
  H      -0.565219     -3.234445      1.504989
  H      -1.771413     -3.967550      0.443080
  H      -0.655120     -5.052073      3.039961
  H      -1.000281     -5.882411      1.501725
  C      -2.895377     -1.851358      1.478538
  C      -2.289572     -1.506834      0.221234
  C      -2.619166     -0.376216     -0.492879
  C      -1.985500     -0.237224     -1.849813
  O      -0.952224     -0.814567     -2.146040
  C      -3.582047      0.559618      0.008981
  C      -3.907850      1.842847     -0.628469
  O      -3.314061      2.337810     -1.577043
  C      -4.163797      0.276164      1.229786
  C      -3.842011     -0.877071      1.978916
  C      -4.434480     -0.993966      3.244413
  O      -4.271322     -1.938065      4.069882
  C      -6.344054     -4.056523      3.592457
  C      -6.934286     -4.343499      4.829484
  C      -8.180692     -3.832463      5.206586
  C      -8.616448     -4.156673      6.591794
  O      -9.477635     -3.567599      7.219726
  C      -8.903647     -3.010820      4.311226
  C     -10.265958     -2.462868      4.587362
  O     -10.752146     -1.571538      3.908685
  C      -8.331453     -2.741002      3.067516
  C      -7.082233     -3.244230      2.680113
  C      -6.621500     -2.835660      1.334653
  O      -5.611362     -3.216477      0.760875
  C      -2.388379     -5.309122      6.760490
  C      -1.406648     -6.116803      7.428103
  C      -1.101292     -5.974164      8.765076
  C      -0.071516     -6.915961      9.322096
  O       0.839882     -7.353927      8.640376
  C      -1.797602     -5.027524      9.583152
  C      -1.441154     -4.759475     10.981556
  O      -0.437034     -5.183553     11.538468
  C      -2.789426     -4.271911      8.987506
  C      -3.074686     -4.359560      7.608014
  C      -4.126311     -3.577792      7.100423
  O      -4.408783     -3.427107      5.880630
  H      -1.550501     -2.153656     -0.244856
  H      -2.529985      0.394717     -2.578479
  H      -4.761353      2.380324     -0.144696
  H      -4.881810      0.982662      1.657058
  H      -5.097898     -0.181165      3.583304
  H      -6.388985     -4.986540      5.521386
  H      -8.044599     -5.000100      7.053718
  H     -10.820688     -2.918191      5.431457
  H      -8.895799     -2.110400      2.374529
  H      -7.306789     -2.102699      0.844419
  H      -0.834587     -6.865751      6.885223
  H      -0.212280     -7.223136     10.378045
  H      -2.165416     -4.104014     11.524742
  H      -3.350975     -3.549671      9.587904
  H      -4.793643     -3.065870      7.814673
  N      -1.739961     -3.076525      4.658893
  N      -0.619351     -2.522030      4.882150
  H      -0.285582     -1.746514      4.298970
  H      -0.063166     -2.776621      5.704182
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.352827017561
  N      -2.577078     -2.987111      2.114514
  C      -1.508987     -3.792847      1.497586
  C      -1.369920     -5.125842      2.199117
  N      -2.699147     -5.495427      2.736079
  C      -3.716103     -5.636350      1.642786
  C      -5.087185     -5.600533      2.271372
  N      -5.070319     -4.556450      3.298842
  Mo     -3.327571     -3.791505      4.068212
  N      -2.702167     -5.447482      5.442334
  C      -2.020778     -6.577398      4.805876
  C      -2.641506     -6.790715      3.464323
  H      -2.145574     -7.496534      5.398638
  H      -0.935057     -6.389443      4.725933
  H      -3.668113     -7.151736      3.591627
  H      -2.087280     -7.522722      2.856392
  H      -5.828044     -5.391376      1.486908
  H      -5.374747     -6.563300      2.732623
  H      -3.630660     -4.788823      0.958969
  H      -3.521431     -6.571731      1.094546
  H      -0.547339     -3.254495      1.519235
  H      -1.746728     -3.970865      0.437756
  H      -0.668360     -5.080396      3.039630
  H      -1.019098     -5.901136      1.497785
  C      -2.864645     -1.848470      1.465323
  C      -2.235610     -1.505256      0.219530
  C      -2.549266     -0.373076     -0.498798
  C      -1.886216     -0.232655     -1.840118
  O      -0.832583     -0.788101     -2.103068
  C      -3.519214      0.564185     -0.014266
  C      -3.835386      1.845142     -0.660856
  O      -3.231768      2.334201     -1.606247
  C      -4.118837      0.284760      1.198741
  C      -3.811368     -0.868508      1.953926
  C      -4.417764     -0.979191      3.213345
  O      -4.266633     -1.921279      4.043589
  C      -6.355254     -4.065111      3.610191
  C      -6.927771     -4.390296      4.845795
  C      -8.177431     -3.906641      5.247134
  C      -8.593968     -4.264670      6.629466
  O      -9.453815     -3.696366      7.278195
  C      -8.921967     -3.075650      4.378246
  C     -10.290444     -2.557296      4.679429
  O     -10.794055     -1.651972      4.033287
  C      -8.366319     -2.767749      3.135981
  C      -7.113840     -3.243879      2.724948
  C      -6.669089     -2.802877      1.384197
  O      -5.658129     -3.160715      0.795955
  C      -2.413982     -5.291194      6.749211
  C      -1.438467     -6.103971      7.419256
  C      -1.125348     -5.952346      8.753626
  C      -0.100530     -6.898386      9.313178
  O       0.789737     -7.366353      8.623628
  C      -1.808219     -4.992126      9.566749
  C      -1.439289     -4.713435     10.960124
  O      -0.431798     -5.136145     11.511887
  C      -2.796728     -4.232758      8.969913
  C      -3.088284     -4.328876      7.592508
  C      -4.135437     -3.541343      7.082793
  O      -4.416611     -3.395118      5.862461
  H      -1.488396     -2.152552     -0.232751
  H      -2.421908      0.387353     -2.585633
  H      -4.698043      2.382747     -0.193608
  H      -4.840964      0.994242      1.614004
  H      -5.082915     -0.163437      3.541675
  H      -6.366572     -5.041951      5.516991
  H      -8.007759     -5.110608      7.068338
  H     -10.838070     -3.056269      5.503742
  H      -8.946611     -2.130631      2.462366
  H      -7.363733     -2.064418      0.915452
  H      -0.875561     -6.862512      6.880218
  H      -0.251167     -7.212743     10.365627
  H      -2.152809     -4.045067     11.501820
  H      -3.348919     -3.500334      9.566659
  H      -4.798919     -3.021017      7.794649
  N      -1.744055     -3.070439      4.646225
  N      -0.633178     -2.497019      4.867710
  H      -0.311699     -1.717102      4.282858
  H      -0.061679     -2.750844      5.679996
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.353085920049
  N      -2.564834     -2.989679      2.101882
  C      -1.497839     -3.805292      1.495151
  C      -1.383919     -5.144001      2.191716
  N      -2.721557     -5.492246      2.721584
  C      -3.731967     -5.612203      1.619680
  C      -5.106894     -5.566430      2.239646
  N      -5.082867     -4.541673      3.287603
  Mo     -3.335525     -3.783038      4.052412
  N      -2.736976     -5.434255      5.430060
  C      -2.070686     -6.578148      4.799040
  C      -2.687535     -6.786913      3.453153
  H      -2.209414     -7.493556      5.394465
  H      -0.982379     -6.404233      4.723344
  H      -3.720231     -7.132781      3.573124
  H      -2.139863     -7.527953      2.850021
  H      -5.840894     -5.331151      1.455824
  H      -5.409330     -6.534012      2.680688
  H      -3.628738     -4.758868      0.944881
  H      -3.542296     -6.544238      1.063997
  H      -0.529892     -3.279207      1.533348
  H      -1.723955     -3.973348      0.430850
  H      -0.684928     -5.113525      3.034923
  H      -1.044045     -5.922679      1.488776
  C      -2.828866     -1.843718      1.455567
  C      -2.175884     -1.502406      0.222554
  C      -2.472247     -0.368134     -0.499356
  C      -1.782526     -0.229242     -1.824893
  O      -0.719073     -0.777755     -2.058549
  C      -3.446722      0.572567     -0.031368
  C      -3.749552      1.851181     -0.688077
  O      -3.132899      2.332824     -1.628765
  C      -4.065187      0.297639      1.172824
  C      -3.775055     -0.857588      1.932588
  C      -4.397708     -0.963425      3.183578
  O      -4.260692     -1.905577      4.017087
  C      -6.368678     -4.074492      3.628066
  C      -6.920537     -4.439347      4.861572
  C      -8.173431     -3.986715      5.287396
  C      -8.569870     -4.379111      6.665509
  O      -9.433934     -3.838114      7.331890
  C      -8.942301     -3.149189      4.445390
  C     -10.317487     -2.664664      4.770703
  O     -10.837759     -1.742655      4.163347
  C      -8.405216     -2.801426      3.205822
  C      -7.148442     -3.245572      2.771550
  C      -6.719614     -2.766232      1.438367
  O      -5.702333     -3.088256      0.838799
  C      -2.443762     -5.272782      6.735593
  C      -1.476011     -6.091538      7.408071
  C      -1.153880     -5.931155      8.739741
  C      -0.137878     -6.885267      9.301867
  O       0.763225     -7.344756      8.620855
  C      -1.819957     -4.955683      9.547349
  C      -1.436547     -4.667953     10.935243
  O      -0.426866     -5.093450     11.480638
  C      -2.803763     -4.190277      8.949184
  C      -3.102893     -4.295641      7.574356
  C      -4.145317     -3.500289      7.064028
  O      -4.427444     -3.361100      5.843588
  H      -1.422151     -2.151574     -0.216097
  H      -2.318216      0.361632     -2.594100
  H      -4.618139      2.392953     -0.236622
  H      -4.790313      1.011011      1.576026
  H      -5.065595     -0.146272      3.502528
  H      -6.342554     -5.098517      5.511552
  H      -7.967839     -5.225894      7.081157
  H     -10.853472     -3.202238      5.578866
  H      -9.003005     -2.160228      2.551663
  H      -7.431803     -2.032293      0.988574
  H      -0.924613     -6.861743      6.873672
  H      -0.271147     -7.169709     10.365251
  H      -2.137631     -3.986202     11.476565
  H      -3.344411     -3.446165      9.542001
  H      -4.802403     -2.968535      7.773485
  N      -1.748168     -3.065770      4.632041
  N      -0.647973     -2.471158      4.850386
  H      -0.343475     -1.685682      4.262886
  H      -0.055901     -2.725232      5.648565
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.353349925313
  N      -2.564641     -2.996053      2.086366
  C      -1.498090     -3.818095      1.487287
  C      -1.399679     -5.159256      2.181722
  N      -2.740497     -5.496333      2.711517
  C      -3.752434     -5.614963      1.610379
  C      -5.127575     -5.558861      2.227243
  N      -5.094976     -4.541723      3.280757
  Mo     -3.343339     -3.779997      4.038284
  N      -2.756904     -5.425723      5.418756
  C      -2.100644     -6.577820      4.793382
  C      -2.716900     -6.787787      3.448775
  H      -2.246075     -7.489172      5.393450
  H      -1.011078     -6.412599      4.717080
  H      -3.751955     -7.127042      3.566622
  H      -2.172268     -7.534896      2.850476
  H      -5.858549     -5.311772      1.444801
  H      -5.439259     -6.526096      2.662661
  H      -3.641271     -4.766072      0.932278
  H      -3.567227     -6.550400      1.058978
  H      -0.526701     -3.299554      1.537070
  H      -1.714269     -3.980050      0.420152
  H      -0.700174     -5.135331      3.024688
  H      -1.067573     -5.941155      1.478580
  C      -2.809263     -1.844111      1.442776
  C      -2.128646     -1.495825      0.225248
  C      -2.407984     -0.355425     -0.495208
  C      -1.684070     -0.199729     -1.801422
  O      -0.598196     -0.716449     -2.004462
  C      -3.393917      0.581065     -0.043597
  C      -3.681334      1.861193     -0.702759
  O      -3.044954      2.342736     -1.630236
  C      -4.036406      0.300713      1.146661
  C      -3.760414     -0.857146      1.907518
  C      -4.400642     -0.962731      3.149461
  O      -4.272084     -1.900720      3.988580
  C      -6.380491     -4.086251      3.637776
  C      -6.913652     -4.468057      4.874668
  C      -8.166612     -4.034011      5.318456
  C      -8.544194     -4.440790      6.697178
  O      -9.407845     -3.913957      7.375244
  C      -8.955011     -3.197949      4.492838
  C     -10.332084     -2.733674      4.838035
  O     -10.867610     -1.807521      4.251001
  C      -8.436083     -2.831485      3.251523
  C      -7.178318     -3.255611      2.799749
  C      -6.765265     -2.749027      1.472580
  O      -5.742111     -3.038173      0.867955
  C      -2.458265     -5.258189      6.722121
  C      -1.495149     -6.079607      7.397120
  C      -1.166094     -5.910332      8.726175
  C      -0.153161     -6.865845      9.291173
  O       0.737501     -7.341605      8.607861
  C      -1.822106     -4.924532      9.528679
  C      -1.431142     -4.629407     10.912777
  O      -0.422176     -5.057849     11.456961
  C      -2.804221     -4.157659      8.928981
  C      -3.109273     -4.271644      7.556215
  C      -4.152349     -3.477228      7.044408
  O      -4.437615     -3.345979      5.824172
  H      -1.363171     -2.140974     -0.198415
  H      -2.213392      0.377024     -2.585792
  H      -4.556363      2.404807     -0.266551
  H      -4.767469      1.013531      1.539730
  H      -5.074132     -0.145789      3.457383
  H      -6.322375     -5.126751      5.513064
  H      -7.927100     -5.282051      7.101469
  H     -10.856437     -3.291922      5.639801
  H      -9.047001     -2.190492      2.609642
  H      -7.496135     -2.027217      1.033377
  H      -0.953049     -6.859052      6.866778
  H      -0.285990     -7.144855     10.356078
  H      -2.125726     -3.939703     11.452202
  H      -3.338804     -3.407103      9.518885
  H      -4.807451     -2.940631      7.751904
  N      -1.759425     -3.063430      4.623072
  N      -0.670002     -2.451687      4.849665
  H      -0.377772     -1.655558      4.270657
  H      -0.067372     -2.714933      5.636219
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.353566908440
  N      -2.561704     -3.000009      2.077793
  C      -1.495523     -3.827796      1.486167
  C      -1.412762     -5.170920      2.177855
  N      -2.757124     -5.496303      2.703046
  C      -3.764519     -5.604568      1.596745
  C      -5.142816     -5.534910      2.202644
  N      -5.104512     -4.533898      3.271119
  Mo     -3.352534     -3.773091      4.027068
  N      -2.777876     -5.416541      5.409085
  C      -2.136306     -6.579643      4.789381
  C      -2.748425     -6.786189      3.443753
  H      -2.293180     -7.486958      5.392810
  H      -1.044525     -6.428644      4.714441
  H      -3.786771     -7.117445      3.555544
  H      -2.205862     -7.538815      2.850411
  H      -5.867783     -5.270249      1.420744
  H      -5.468559     -6.503367      2.625773
  H      -3.637588     -4.756416      0.920902
  H      -3.585636     -6.541189      1.045416
  H      -0.520615     -3.317337      1.547711
  H      -1.702763     -3.981802      0.416194
  H      -0.714991     -5.152940      3.022416
  H      -1.086064     -5.954976      1.474605
  C      -2.783897     -1.841555      1.437849
  C      -2.082028     -1.493899      0.232403
  C      -2.347067     -0.351958     -0.491419
  C      -1.607883     -0.200787     -1.789364
  O      -0.509477     -0.699296     -1.969593
  C      -3.335158      0.588299     -0.053104
  C      -3.600566      1.868778     -0.718475
  O      -2.943229      2.341010     -1.636179
  C      -3.997138      0.309173      1.126825
  C      -3.737320     -0.851210      1.889314
  C      -4.396334     -0.957297      3.120271
  O      -4.278633     -1.894948      3.961285
  C      -6.389691     -4.094912      3.647792
  C      -6.903078     -4.500282      4.885777
  C      -8.155350     -4.086571      5.349804
  C      -8.514588     -4.516014      6.726193
  O      -9.379904     -4.011112      7.418509
  C      -8.963754     -3.249245      4.543806
  C     -10.342279     -2.806966      4.911458
  O     -10.896448     -1.880989      4.341750
  C      -8.465535     -2.861373      3.301005
  C      -7.206812     -3.262421      2.830495
  C      -6.814579     -2.728831      1.507854
  O      -5.781978     -2.972291      0.899793
  C      -2.474548     -5.243667      6.710317
  C      -1.516667     -6.067868      7.387629
  C      -1.180866     -5.891974      8.714348
  C      -0.171254     -6.849578      9.280092
  O       0.706621     -7.343242      8.593009
  C      -1.827488     -4.896761      9.512630
  C      -1.432829     -4.597101     10.894398
  O      -0.427898     -5.032100     11.440815
  C      -2.807637     -4.127997      8.910926
  C      -3.117797     -4.248805      7.539769
  C      -4.161385     -3.454107      7.027944
  O      -4.452374     -3.328655      5.808634
  H      -1.312932     -2.142223     -0.179450
  H      -2.135911      0.355948     -2.588973
  H      -4.476614      2.422480     -0.297789
  H      -4.730159      1.024570      1.511047
  H      -5.077278     -0.142939      3.418446
  H      -6.298187     -5.160448      5.509611
  H      -7.880049     -5.351671      7.114636
  H     -10.850570     -3.381638      5.711497
  H      -9.091364     -2.221766      2.672534
  H      -7.573398     -2.032003      1.075983
  H      -0.983288     -6.855510      6.860574
  H      -0.302892     -7.123892     10.346305
  H      -2.122825     -3.900802     11.430961
  H      -3.336517     -3.371956      9.498609
  H      -4.811974     -2.912495      7.735701
  N      -1.768711     -3.054138      4.613663
  N      -0.694358     -2.412814      4.831960
  H      -0.444984     -1.591633      4.268489
  H      -0.065181     -2.676853      5.596692
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.353733797926
  N      -2.555661     -3.003883      2.069026
  C      -1.486770     -3.838530      1.490594
  C      -1.424359     -5.184732      2.180138
  N      -2.775496     -5.494915      2.695239
  C      -3.775847     -5.588953      1.581717
  C      -5.158671     -5.507373      2.175740
  N      -5.116062     -4.526905      3.262553
  Mo     -3.361492     -3.764797      4.015296
  N      -2.800679     -5.406775      5.398718
  C      -2.179019     -6.583075      4.784826
  C      -2.789834     -6.783352      3.436754
  H      -2.352539     -7.485243      5.391572
  H      -1.084429     -6.452135      4.711474
  H      -3.833681     -7.099414      3.542538
  H      -2.254505     -7.544923      2.848194
  H      -5.873594     -5.220579      1.392326
  H      -5.502402     -6.477687      2.580837
  H      -3.632423     -4.740851      0.909348
  H      -3.604163     -6.526067      1.029034
  H      -0.508569     -3.336495      1.567541
  H      -1.680467     -3.986256      0.417353
  H      -0.732117     -5.174962      3.029429
  H      -1.101574     -5.971114      1.477660
  C      -2.758641     -1.841177      1.429561
  C      -2.035426     -1.492721      0.236304
  C      -2.284434     -0.347587     -0.488252
  C      -1.526861     -0.196700     -1.776179
  O      -0.418183     -0.679564     -1.935419
  C      -3.274375      0.595995     -0.062303
  C      -3.513854      1.879830     -0.729257
  O      -2.830282      2.345258     -1.631472
  C      -3.957233      0.316503      1.105680
  C      -3.714505     -0.847041      1.868305
  C      -4.394393     -0.954068      3.088046
  O      -4.288245     -1.889891      3.932302
  C      -6.400172     -4.104975      3.660361
  C      -6.893503     -4.531741      4.899680
  C      -8.145986     -4.140843      5.382320
  C      -8.484297     -4.591322      6.757394
  O      -9.350160     -4.108903      7.464860
  C      -8.975998     -3.306709      4.594537
  C     -10.357851     -2.892321      4.982101
  O     -10.932807     -1.968465      4.429281
  C      -8.497960     -2.897131      3.350963
  C      -7.237989     -3.273139      2.863362
  C      -6.867871     -2.714935      1.545191
  O      -5.827678     -2.914488      0.934395
  C      -2.490622     -5.227520      6.697818
  C      -1.539723     -6.057075      7.377563
  C      -1.195581     -5.875076      8.701382
  C      -0.194622     -6.839645      9.269542
  O       0.673813     -7.349297      8.582069
  C      -1.828105     -4.866572      9.494758
  C      -1.427042     -4.561277     10.873192
  O      -0.425571     -5.003037     11.420653
  C      -2.803807     -4.093492      8.891232
  C      -3.121645     -4.221400      7.522470
  C      -4.164409     -3.424916      7.011556
  O      -4.464495     -3.307190      5.793865
  H      -1.262385     -2.143511     -0.163632
  H      -2.051499      0.342950     -2.589692
  H      -4.391811      2.443031     -0.326184
  H      -4.692114      1.034352      1.481525
  H      -5.082133     -0.141157      3.374553
  H      -6.271941     -5.189526      5.509553
  H      -7.831892     -5.420342      7.129975
  H     -10.848232     -3.484856      5.779761
  H      -9.139849     -2.260490      2.735942
  H      -7.651816     -2.041840      1.121009
  H      -1.018207     -6.855044      6.854157
  H      -0.324540     -7.104345     10.338309
  H      -2.108984     -3.854569     11.406281
  H      -3.323354     -3.328923      9.476133
  H      -4.807700     -2.877051      7.721139
  N      -1.779386     -3.044033      4.604939
  N      -0.723691     -2.368732      4.812275
  H      -0.509912     -1.537635      4.249107
  H      -0.068169     -2.626975      5.555758
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.353906199040
  N      -2.547699     -3.005711      2.068437
  C      -1.475603     -3.846680      1.504379
  C      -1.433615     -5.196053      2.190327
  N      -2.792584     -5.493695      2.691107
  C      -3.781485     -5.573508      1.566483
  C      -5.171395     -5.477759      2.143466
  N      -5.128434     -4.521047      3.251525
  Mo     -3.374591     -3.757718      4.006923
  N      -2.824207     -5.400477      5.389698
  C      -2.225855     -6.591981      4.783637
  C      -2.833089     -6.781906      3.432266
  H      -2.421359     -7.487681      5.393564
  H      -1.128254     -6.486630      4.714102
  H      -3.883147     -7.078999      3.531693
  H      -2.307125     -7.553017      2.847581
  H      -5.870615     -5.165484      1.355332
  H      -5.537909     -6.449321      2.525434
  H      -3.617712     -4.727130      0.896689
  H      -3.616502     -6.512157      1.014405
  H      -0.495028     -3.352111      1.597720
  H      -1.654937     -3.988812      0.427951
  H      -0.750175     -5.193994      3.046666
  H      -1.110569     -5.983078      1.488696
  C      -2.733014     -1.841023      1.427225
  C      -1.991999     -1.496576      0.243660
  C      -2.224484     -0.349402     -0.482308
  C      -1.454651     -0.205877     -1.764228
  O      -0.342919     -0.685991     -1.909493
  C      -3.211821      0.601313     -0.066835
  C      -3.420040      1.889875     -0.734040
  O      -2.706574      2.345543     -1.618534
  C      -3.914932      0.324072      1.089614
  C      -3.690425     -0.842532      1.852666
  C      -4.391906     -0.951282      3.060167
  O      -4.298829     -1.887461      3.905654
  C      -6.411795     -4.116066      3.668894
  C      -6.887176     -4.566485      4.907251
  C      -8.139009     -4.197480      5.408316
  C      -8.456956     -4.673658      6.780092
  O      -9.322028     -4.215964      7.504848
  C      -8.987297     -3.362721      4.641354
  C     -10.370700     -2.973081      5.049704
  O     -10.965891     -2.052836      4.511577
  C      -8.527839     -2.929384      3.398608
  C      -7.267852     -3.281556      2.893420
  C      -6.920466     -2.694848      1.581418
  O      -5.876183     -2.851006      0.964288
  C      -2.506726     -5.213978      6.686592
  C      -1.563480     -6.050590      7.367428
  C      -1.207635     -5.862234      8.687290
  C      -0.216331     -6.835095      9.257666
  O       0.638771     -7.365186      8.568602
  C      -1.821865     -4.837844      9.475294
  C      -1.410990     -4.525798     10.849352
  O      -0.413803     -4.976565     11.397429
  C      -2.792499     -4.058915      8.871258
  C      -3.122483     -4.194687      7.506063
  C      -4.166762     -3.397372      6.998694
  O      -4.481602     -3.288794      5.783489
  H      -1.219411     -2.153902     -0.146733
  H      -1.975706      0.320377     -2.588945
  H      -4.297915      2.466201     -0.350516
  H      -4.650448      1.045714      1.457098
  H      -5.086598     -0.140329      3.335024
  H      -6.250267     -5.225152      5.500286
  H      -7.789670     -5.499718      7.132709
  H     -10.841516     -3.578599      5.849098
  H      -9.184594     -2.292272      2.799928
  H      -7.728269     -2.043205      1.168905
  H      -1.056764     -6.860191      6.847003
  H      -0.339487     -7.084189     10.330981
  H      -2.080710     -3.804075     11.377919
  H      -3.299353     -3.283989      9.453899
  H      -4.799099     -2.842242      7.712520
  N      -1.794384     -3.030976      4.600445
  N      -0.771090     -2.298610      4.780055
  H      -0.614014     -1.463451      4.204605
  H      -0.081100     -2.525301      5.501838
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.354034398069
  N      -2.540362     -3.008613      2.071050
  C      -1.463737     -3.855402      1.522750
  C      -1.440791     -5.207094      2.207037
  N      -2.808953     -5.493348      2.689379
  C      -3.784104     -5.558802      1.552392
  C      -5.181848     -5.451007      2.112535
  N      -5.142279     -4.519617      3.242346
  Mo     -3.388238     -3.753128      3.999859
  N      -2.843885     -5.396605      5.381507
  C      -2.271372     -6.604020      4.782913
  C      -2.876770     -6.781508      3.427857
  H      -2.491459     -7.492674      5.395011
  H      -1.171276     -6.526576      4.717866
  H      -3.933231     -7.056605      3.522518
  H      -2.363289     -7.562217      2.844769
  H      -5.862589     -5.112487      1.318433
  H      -5.570792     -6.423865      2.467688
  H      -3.600677     -4.714289      0.885521
  H      -3.624940     -6.498547      1.000387
  H      -0.482168     -3.366063      1.631097
  H      -1.628210     -3.996073      0.443831
  H      -0.769372     -5.210967      3.072824
  H      -1.113695     -5.994893      1.508154
  C      -2.712317     -1.843581      1.425728
  C      -1.955066     -1.502806      0.251236
  C      -2.168337     -0.350894     -0.472358
  C      -1.384174     -0.210676     -1.746352
  O      -0.273119     -0.695214     -1.880983
  C      -3.151936      0.606959     -0.065126
  C      -3.327305      1.902610     -0.727595
  O      -2.582557      2.351061     -1.590221
  C      -3.875905      0.330312      1.078500
  C      -3.670327     -0.840713      1.840044
  C      -4.391073     -0.951563      3.036589
  O      -4.310367     -1.889474      3.881589
  C      -6.424852     -4.128287      3.675216
  C      -6.883646     -4.595171      4.914075
  C      -8.134715     -4.246575      5.431321
  C      -8.430078     -4.741102      6.802188
  O      -9.292390     -4.304071      7.542764
  C      -9.001001     -3.416422      4.680544
  C     -10.385420     -3.049252      5.106098
  O     -11.002875     -2.140164      4.573629
  C      -8.558404     -2.965652      3.437553
  C      -7.298589     -3.295436      2.917297
  C      -6.973504     -2.684849      1.610587
  O      -5.927469     -2.803570      0.987807
  C      -2.518709     -5.203084      6.676108
  C      -1.585449     -6.049016      7.359077
  C      -1.217272     -5.854165      8.674487
  C      -0.240433     -6.838911      9.249391
  O       0.599266     -7.393553      8.560585
  C      -1.808942     -4.810770      9.455616
  C      -1.385157     -4.489948     10.824009
  O      -0.392779     -4.950390     11.372659
  C      -2.772324     -4.024118      8.850844
  C      -3.116344     -4.168577      7.489945
  C      -4.162891     -3.371453      6.987037
  O      -4.494953     -3.275562      5.775133
  H      -1.184726     -2.166980     -0.132192
  H      -1.896854      0.313749     -2.577773
  H      -4.206362      2.490306     -0.365434
  H      -4.611992      1.055418      1.438176
  H      -5.090210     -0.141154      3.301371
  H      -6.230512     -5.250911      5.492642
  H      -7.747298     -5.561445      7.138523
  H     -10.834656     -3.660145      5.913757
  H      -9.230273     -2.331139      2.852944
  H      -7.800900     -2.050885      1.209753
  H      -1.096293     -6.872117      6.842994
  H      -0.357314     -7.069145     10.327583
  H      -2.040127     -3.750812     11.347228
  H      -3.263674     -3.236572      9.430097
  H      -4.782651     -2.807451      7.705056
  N      -1.809875     -3.018120      4.596080
  N      -0.833129     -2.215951      4.734986
  H      -0.737451     -1.393095      4.128704
  H      -0.102735     -2.395419      5.429446
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.354112136348
  N      -2.539163     -3.010851      2.077476
  C      -1.461860     -3.859705      1.533109
  C      -1.442847     -5.211706      2.217722
  N      -2.814620     -5.497550      2.691761
  C      -3.783846     -5.562984      1.549437
  C      -5.185290     -5.448617      2.102007
  N      -5.148851     -4.524332      3.237646
  Mo     -3.395991     -3.757931      3.999994
  N      -2.847420     -5.399439      5.382698
  C      -2.285773     -6.613509      4.786360
  C      -2.891152     -6.785623      3.430188
  H      -2.516139     -7.499390      5.398788
  H      -1.185016     -6.547387      4.723504
  H      -3.950059     -7.050797      3.525214
  H      -2.384500     -7.570139      2.846256
  H      -5.856470     -5.100703      1.303478
  H      -5.583224     -6.421066      2.447323
  H      -3.592156     -4.723127      0.879035
  H      -3.625607     -6.505627      1.002149
  H      -0.480487     -3.370637      1.643586
  H      -1.623408     -4.002428      0.453973
  H      -0.777171     -5.216456      3.087922
  H      -1.111194     -5.999124      1.520566
  C      -2.710111     -1.846468      1.430561
  C      -1.949513     -1.506727      0.257864
  C      -2.155698     -0.351463     -0.462130
  C      -1.366387     -0.209136     -1.732992
  O      -0.259476     -0.702820     -1.868352
  C      -3.137447      0.608694     -0.054964
  C      -3.304413      1.908507     -0.712385
  O      -2.549942      2.359488     -1.565304
  C      -3.867655      0.330845      1.084221
  C      -3.668167     -0.842898      1.843824
  C      -4.393788     -0.956071      3.037457
  O      -4.316717     -1.897529      3.879473
  C      -6.431594     -4.133676      3.670529
  C      -6.889064     -4.601405      4.909504
  C      -8.140438     -4.256284      5.428396
  C      -8.430763     -4.754182      6.799404
  O      -9.292989     -4.321707      7.542810
  C      -9.008889     -3.427602      4.679049
  C     -10.393507     -3.062364      5.105354
  O     -11.016626     -2.160606      4.567080
  C      -8.566339     -2.973804      3.436795
  C      -7.306262     -3.299804      2.915033
  C      -6.981101     -2.680511      1.612293
  O      -5.934032     -2.794075      0.989896
  C      -2.517706     -5.202913      6.675792
  C      -1.588639     -6.053502      7.358878
  C      -1.212294     -5.853747      8.671153
  C      -0.241794     -6.843826      9.248671
  O       0.587735     -7.412862      8.559224
  C      -1.790916     -4.800281      9.448362
  C      -1.355947     -4.472245     10.811983
  O      -0.363349     -4.935020     11.358059
  C      -2.752410     -4.010669      8.844897
  C      -3.106328     -4.161251      7.487166
  C      -4.157108     -3.367250      6.988067
  O      -4.501470     -3.280868      5.778507
  H      -1.181629     -2.173282     -0.126685
  H      -1.873113      0.324656     -2.562200
  H      -4.185335      2.497090     -0.356380
  H      -4.604110      1.056563      1.442154
  H      -5.092558     -0.145294      3.301556
  H      -6.233099     -5.256874      5.485450
  H      -7.744721     -5.573232      7.132428
  H     -10.836940     -3.667417      5.920854
  H      -9.240252     -2.338448      2.855248
  H      -7.808361     -2.043758      1.215524
  H      -1.109550     -6.883906      6.845003
  H      -0.352684     -7.062044     10.330008
  H      -2.002024     -3.723802     11.333304
  H      -3.235276     -3.216610      9.422578
  H      -4.769663     -2.798326      7.708438
  N      -1.817008     -3.016175      4.595650
  N      -0.863300     -2.181665      4.707569
  H      -0.800780     -1.365828      4.086909
  H      -0.118688     -2.326832      5.394904
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.354210306976
  N      -2.545973     -3.016778      2.087313
  C      -1.468525     -3.864280      1.541419
  C      -1.444081     -5.213488      2.230624
  N      -2.817220     -5.504161      2.699437
  C      -3.782414     -5.573701      1.554044
  C      -5.186880     -5.456499      2.100202
  N      -5.156681     -4.534923      3.237260
  Mo     -3.403266     -3.768692      4.005578
  N      -2.839395     -5.405102      5.390438
  C      -2.284228     -6.623069      4.793687
  C      -2.893142     -6.792110      3.438448
  H      -2.520048     -7.507939      5.405521
  H      -1.183480     -6.561653      4.731309
  H      -3.952690     -7.052637      3.538728
  H      -2.392083     -7.577355      2.850819
  H      -5.849653     -5.104305      1.296423
  H      -5.588674     -6.429045      2.439326
  H      -3.587423     -4.738245      0.879235
  H      -3.622451     -6.518984      1.011748
  H      -0.488856     -3.370940      1.646451
  H      -1.632354     -4.013539      0.463447
  H      -0.782675     -5.213066      3.104069
  H      -1.105121     -6.001135      1.537162
  C      -2.719924     -1.852914      1.439856
  C      -1.959839     -1.513006      0.266970
  C      -2.157401     -0.351247     -0.445386
  C      -1.363288     -0.201765     -1.712460
  O      -0.263726     -0.710284     -1.854175
  C      -3.135909      0.610782     -0.033314
  C      -3.298876      1.916989     -0.680386
  O      -2.540993      2.376311     -1.525411
  C      -3.869871      0.329204      1.102433
  C      -3.675404     -0.848890      1.857532
  C      -4.398328     -0.964522      3.052545
  O      -4.322290     -1.912240      3.888421
  C      -6.440298     -4.135343      3.659240
  C      -6.903613     -4.593459      4.899840
  C      -8.156408     -4.246230      5.413384
  C      -8.447818     -4.737176      6.786634
  O      -9.312679     -4.302806      7.525680
  C      -9.022600     -3.423172      4.655099
  C     -10.408321     -3.053696      5.072316
  O     -11.036890     -2.168975      4.513223
  C      -8.573362     -2.977205      3.412445
  C      -7.311736     -3.305078      2.896276
  C      -6.979453     -2.686381      1.595392
  O      -5.930996     -2.806506      0.977486
  C      -2.505786     -5.208096      6.681552
  C      -1.581206     -6.063821      7.365090
  C      -1.197131     -5.859309      8.674186
  C      -0.235197     -6.856204      9.255170
  O       0.582047     -7.442970      8.566306
  C      -1.761719     -4.795784      9.447728
  C      -1.313962     -4.461223     10.806002
  O      -0.321224     -4.927170     11.348585
  C      -2.721192     -4.002827      8.845977
  C      -3.085148     -4.159963      7.491572
  C      -4.141980     -3.371613      6.996725
  O      -4.498701     -3.298435      5.789881
  H      -1.197306     -2.182342     -0.123607
  H      -1.859591      0.355302     -2.532612
  H      -4.182978      2.501768     -0.325860
  H      -4.605394      1.055332      1.461366
  H      -5.092167     -0.151463      3.322009
  H      -6.248916     -5.246255      5.480030
  H      -7.759332     -5.551718      7.125525
  H     -10.847838     -3.641380      5.902892
  H      -9.246333     -2.344744      2.826445
  H      -7.800961     -2.043512      1.196465
  H      -1.113071     -6.902243      6.854276
  H      -0.340237     -7.060204     10.339914
  H      -1.950829     -3.704200     11.326506
  H      -3.195880     -3.202431      9.421630
  H      -4.748406     -2.797090      7.717891
  N      -1.821822     -3.013585      4.589355
  N      -0.891793     -2.149590      4.660311
  H      -0.857480     -1.353725      4.011109
  H      -0.123608     -2.261591      5.327935
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.354254032132
  N      -2.545480     -3.020382      2.092103
  C      -1.472033     -3.874205      1.547731
  C      -1.453432     -5.223209      2.238631
  N      -2.829492     -5.508590      2.702082
  C      -3.789489     -5.580795      1.552154
  C      -5.196188     -5.451110      2.091488
  N      -5.162994     -4.534298      3.231211
  Mo     -3.411082     -3.773557      4.005885
  N      -2.841002     -5.401152      5.392270
  C      -2.301563     -6.627876      4.797530
  C      -2.914659     -6.793829      3.444799
  H      -2.547881     -7.508137      5.411882
  H      -1.200370     -6.578984      4.735270
  H      -3.976802     -7.042801      3.548801
  H      -2.423767     -7.585066      2.856752
  H      -5.849456     -5.086454      1.285446
  H      -5.608506     -6.421750      2.423115
  H      -3.583319     -4.753932      0.869965
  H      -3.631144     -6.531103      1.018383
  H      -0.490506     -3.384935      1.654251
  H      -1.634125     -4.023889      0.469490
  H      -0.794752     -5.225930      3.114099
  H      -1.115290     -6.012491      1.546531
  C      -2.714019     -1.854360      1.448073
  C      -1.950445     -1.515690      0.277444
  C      -2.142816     -0.352106     -0.433100
  C      -1.343560     -0.202283     -1.695961
  O      -0.248390     -0.719991     -1.834770
  C      -3.119972      0.612169     -0.021782
  C      -3.287120      1.918664     -0.668156
  O      -2.533385      2.383611     -1.513546
  C      -3.856088      0.331652      1.112419
  C      -3.667365     -0.848215      1.866851
  C      -4.393545     -0.963064      3.059597
  O      -4.325558     -1.914786      3.892292
  C      -6.446589     -4.139592      3.655457
  C      -6.911190     -4.606921      4.891949
  C      -8.166367     -4.265774      5.403876
  C      -8.461112     -4.766746      6.772671
  O      -9.330113     -4.338688      7.510692
  C      -9.031485     -3.438463      4.647720
  C     -10.419476     -3.073738      5.061037
  O     -11.049692     -2.189899      4.502807
  C      -8.577286     -2.980335      3.411241
  C      -7.313596     -3.302425      2.897435
  C      -6.965824     -2.670914      1.606720
  O      -5.911452     -2.794609      0.997991
  C      -2.501625     -5.203666      6.681341
  C      -1.581872     -6.064563      7.364319
  C      -1.187114     -5.852737      8.669234
  C      -0.231415     -6.854858      9.252721
  O       0.570101     -7.461214      8.562391
  C      -1.736439     -4.778566      9.437980
  C      -1.272783     -4.435109     10.789158
  O      -0.276468     -4.900820     11.325051
  C      -2.696747     -3.983968      8.839279
  C      -3.072374     -4.149376      7.489167
  C      -4.136272     -3.366561      6.998702
  O      -4.505314     -3.304299      5.794440
  H      -1.189553     -2.186362     -0.114152
  H      -1.831625      0.364320     -2.514428
  H      -4.172405      2.499867     -0.310215
  H      -4.591264      1.059266      1.469142
  H      -5.083629     -0.146890      3.328867
  H      -6.257087     -5.263245      5.469470
  H      -7.771888     -5.581923      7.108126
  H     -10.859665     -3.665148      5.888864
  H      -9.248468     -2.342315      2.828959
  H      -7.776770     -2.014355      1.208265
  H      -1.127421     -6.912499      6.856854
  H      -0.329152     -7.046129     10.340444
  H      -1.900790     -3.670951     11.310137
  H      -3.163383     -3.177804      9.413383
  H      -4.737354     -2.787599      7.720583
  N      -1.829116     -3.014401      4.591824
  N      -0.921631     -2.124846      4.637944
  H      -0.919946     -1.333700      3.981702
  H      -0.143234     -2.202914      5.298303
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.354335919057
  N      -2.553686     -3.026814      2.093851
  C      -1.480407     -3.877308      1.544040
  C      -1.452665     -5.224554      2.237176
  N      -2.825694     -5.515417      2.705649
  C      -3.788558     -5.592642      1.558501
  C      -5.193685     -5.467229      2.099736
  N      -5.162155     -4.543824      3.234114
  Mo     -3.409605     -3.782646      4.011208
  N      -2.829130     -5.407743      5.398301
  C      -2.284938     -6.631083      4.800491
  C      -2.901652     -6.800473      3.449396
  H      -2.524608     -7.513269      5.414658
  H      -1.184186     -6.575312      4.735515
  H      -3.962123     -7.056123      3.556000
  H      -2.407747     -7.588875      2.859969
  H      -5.852258     -5.111841      1.294385
  H      -5.598478     -6.438406      2.439729
  H      -3.587537     -4.765529      0.875169
  H      -3.627341     -6.542894      1.025483
  H      -0.499775     -3.384769      1.644736
  H      -1.647242     -4.027802      0.466607
  H      -0.790764     -5.221949      3.110150
  H      -1.113162     -6.013648      1.545416
  C      -2.725162     -1.858802      1.454377
  C      -1.964964     -1.515062      0.282977
  C      -2.161054     -0.349834     -0.424514
  C      -1.364581     -0.193504     -1.688521
  O      -0.270158     -0.711889     -1.833262
  C      -3.139022      0.611354     -0.007795
  C      -3.313318      1.918987     -0.649613
  O      -2.568271      2.388955     -1.499608
  C      -3.871049      0.326343      1.128107
  C      -3.678708     -0.855169      1.879067
  C      -4.400698     -0.972778      3.073997
  O      -4.330055     -1.926104      3.904861
  C      -6.446039     -4.136587      3.646032
  C      -6.918123     -4.590678      4.884895
  C      -8.173050     -4.238002      5.389261
  C      -8.477465     -4.726712      6.760308
  O      -9.348974     -4.289778      7.489989
  C      -9.030816     -3.412237      4.622488
  C     -10.418779     -3.037143      5.026735
  O     -11.043441     -2.157466      4.455787
  C      -8.570052     -2.967617      3.383897
  C      -7.306210     -3.300608      2.877259
  C      -6.952907     -2.681092      1.582464
  O      -5.898079     -2.812467      0.977319
  C      -2.490794     -5.211533      6.687429
  C      -1.566629     -6.068378      7.369609
  C      -1.172325     -5.855498      8.674450
  C      -0.212437     -6.854314      9.256203
  O       0.590197     -7.457992      8.564976
  C      -1.725942     -4.784501      9.444599
  C      -1.263411     -4.440619     10.795794
  O      -0.264430     -4.902216     11.330335
  C      -2.690580     -3.994029      8.846901
  C      -3.065520     -4.160580      7.496611
  C      -4.132687     -3.382385      7.006336
  O      -4.501374     -3.322505      5.802073
  H      -1.203868     -2.183264     -0.112204
  H      -1.851993      0.381527     -2.501278
  H      -4.197006      2.496467     -0.281523
  H      -4.605422      1.052461      1.489255
  H      -5.089805     -0.157530      3.348527
  H      -6.271035     -5.245583      5.471510
  H      -7.792813     -5.541498      7.105833
  H     -10.863679     -3.615623      5.860819
  H      -9.235474     -2.331703      2.792899
  H      -7.761135     -2.026221      1.176035
  H      -1.108520     -6.914030      6.861814
  H      -0.308041     -7.045760     10.344043
  H      -1.895073     -3.680586     11.318141
  H      -3.160864     -3.190560      9.421544
  H      -4.737207     -2.805615      7.727076
  N      -1.828003     -3.017663      4.590205
  N      -0.915635     -2.132512      4.629053
  H      -0.918846     -1.337537      3.977718
  H      -0.133764     -2.212523      5.285104
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.354617639757
  N      -2.571672     -3.044300      2.098025
  C      -1.495966     -3.886147      1.540430
  C      -1.452867     -5.232478      2.233887
  N      -2.820393     -5.533814      2.711661
  C      -3.789688     -5.618865      1.569900
  C      -5.194160     -5.498197      2.114008
  N      -5.165324     -4.568220      3.244380
  Mo     -3.410904     -3.808248      4.020467
  N      -2.803685     -5.422984      5.406628
  C      -2.253934     -6.642047      4.804496
  C      -2.880241     -6.818013      3.457937
  H      -2.482159     -7.525936      5.420550
  H      -1.154170     -6.576654      4.732270
  H      -3.937679     -7.083515      3.572091
  H      -2.383732     -7.602833      2.865738
  H      -5.858726     -5.152440      1.309927
  H      -5.590879     -6.469874      2.462983
  H      -3.596145     -4.792075      0.884056
  H      -3.624517     -6.569270      1.038339
  H      -0.517826     -3.387172      1.635401
  H      -1.668059     -4.034869      0.463548
  H      -0.785343     -5.222688      3.102370
  H      -1.110950     -6.019313      1.540614
  C      -2.746487     -1.870881      1.469904
  C      -1.988108     -1.513619      0.301488
  C      -2.188599     -0.342955     -0.396436
  C      -1.390941     -0.169690     -1.657556
  O      -0.294504     -0.683090     -1.806712
  C      -3.170026      0.610702      0.029380
  C      -3.354913      1.923110     -0.599460
  O      -2.623148      2.404953     -1.453912
  C      -3.898995      0.313091      1.164178
  C      -3.702102     -0.873652      1.905391
  C      -4.422882     -1.001637      3.099712
  O      -4.349411     -1.959256      3.925626
  C      -6.448455     -4.136761      3.633995
  C      -6.936510     -4.558417      4.878326
  C      -8.190196     -4.176886      5.364599
  C      -8.514915     -4.632881      6.742362
  O      -9.387469     -4.170150      7.454457
  C      -9.029874     -3.355153      4.573058
  C     -10.416670     -2.953576      4.956618
  O     -11.026849     -2.083416      4.355920
  C      -8.554588     -2.944926      3.328491
  C      -7.291920     -3.307066      2.839072
  C      -6.924544     -2.728376      1.529676
  O      -5.872424     -2.895837      0.929616
  C      -2.464418     -5.226880      6.694987
  C      -1.530874     -6.075799      7.374095
  C      -1.135117     -5.860033      8.677966
  C      -0.166764     -6.852294      9.256279
  O       0.637835     -7.450762      8.563007
  C      -1.695672     -4.794382      9.450636
  C      -1.233090     -4.448363     10.800911
  O      -0.228718     -4.902284     11.331987
  C      -2.670009     -4.012810      8.856450
  C      -3.046912     -4.182824      7.507040
  C      -4.125114     -3.418328      7.020094
  O      -4.498964     -3.366994      5.817349
  H      -1.224067     -2.175261     -0.098837
  H      -1.872606      0.423951     -2.459894
  H      -4.238843      2.490762     -0.216489
  H      -4.633844      1.034722      1.532965
  H      -5.114603     -0.191141      3.381506
  H      -6.304632     -5.208318      5.486093
  H      -7.842867     -5.447655      7.111619
  H     -10.875820     -3.505701      5.800172
  H      -9.206506     -2.314952      2.716707
  H      -7.723828     -2.078111      1.099311
  H      -1.067278     -6.917734      6.865239
  H      -0.254706     -7.040723     10.345229
  H      -1.871428     -3.696627     11.326751
  H      -3.147061     -3.215004      9.433067
  H      -4.735297     -2.847428      7.740680
  N      -1.840271     -3.012367      4.590527
  N      -0.939167     -2.114975      4.606767
  H      -0.949985     -1.339023      3.933371
  H      -0.148310     -2.176688      5.253598
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.354855491755
  N      -2.585327     -3.062243      2.093902
  C      -1.506136     -3.897013      1.533782
  C      -1.454840     -5.243229      2.226556
  N      -2.817687     -5.549360      2.714374
  C      -3.794438     -5.638482      1.578974
  C      -5.197962     -5.521918      2.128473
  N      -5.170279     -4.584642      3.255569
  Mo     -3.412512     -3.827223      4.022879
  N      -2.786054     -5.430168      5.408711
  C      -2.230918     -6.646635      4.806391
  C      -2.865548     -6.831419      3.464390
  H      -2.448470     -7.530001      5.427026
  H      -1.132163     -6.573718      4.726261
  H      -3.920232     -7.104638      3.585504
  H      -2.366863     -7.615089      2.872342
  H      -5.868697     -5.186260      1.325981
  H      -5.588031     -6.492952      2.487115
  H      -3.609429     -4.810084      0.892664
  H      -3.627949     -6.588366      1.046812
  H      -0.529771     -3.394222      1.627930
  H      -1.679754     -4.042767      0.456722
  H      -0.781905     -5.229040      3.090703
  H      -1.113900     -6.028974      1.531608
  C      -2.759958     -1.885317      1.472431
  C      -1.997412     -1.517372      0.310049
  C      -2.197983     -0.342611     -0.381317
  C      -1.390902     -0.155128     -1.634673
  O      -0.291667     -0.663801     -1.780461
  C      -3.185152      0.604399      0.045553
  C      -3.373016      1.920630     -0.574281
  O      -2.642842      2.411545     -1.424770
  C      -3.917235      0.296899      1.175970
  C      -3.718869     -0.892858      1.911172
  C      -4.442922     -1.027419      3.102820
  O      -4.367954     -1.984445      3.928948
  C      -6.451716     -4.137575      3.634733
  C      -6.956477     -4.553777      4.874172
  C      -8.209977     -4.155887      5.348068
  C      -8.555954     -4.608653      6.721892
  O      -9.429978     -4.136336      7.425599
  C      -9.031060     -3.322503      4.549595
  C     -10.416827     -2.904207      4.920667
  O     -11.005967     -2.019495      4.319843
  C      -8.540258     -2.918181      3.309358
  C      -7.278007     -3.297523      2.831580
  C      -6.893879     -2.722795      1.525356
  O      -5.832360     -2.885471      0.941205
  C      -2.445406     -5.231078      6.696259
  C      -1.503294     -6.072015      7.373124
  C      -1.108272     -5.854971      8.676975
  C      -0.131613     -6.840241      9.252422
  O       0.672936     -7.435769      8.556673
  C      -1.677558     -4.795247      9.452001
  C      -1.218898     -4.449019     10.803184
  O      -0.210663     -4.895954     11.333009
  C      -2.658726     -4.021205      8.859290
  C      -3.035294     -4.192949      7.510051
  C      -4.120950     -3.438887      7.024570
  O      -4.497101     -3.393546      5.822761
  H      -1.227629     -2.173438     -0.088405
  H      -1.870714      0.437516     -2.438569
  H      -4.257184      2.482819     -0.183763
  H      -4.654123      1.014919      1.547561
  H      -5.139786     -0.221488      3.385181
  H      -6.340662     -5.212287      5.488293
  H      -7.899434     -5.433389      7.096784
  H     -10.891320     -3.450200      5.759222
  H      -9.176940     -2.279185      2.691262
  H      -7.679414     -2.056901      1.093940
  H      -1.032408     -6.909113      6.862896
  H      -0.220413     -7.034552     10.340230
  H      -1.862958     -3.703261     11.330235
  H      -3.142559     -3.228755      9.437518
  H      -4.736023     -2.873025      7.745008
  N      -1.857508     -2.996942      4.586578
  N      -0.965367     -2.091363      4.588189
  H      -0.983932     -1.326015      3.903242
  H      -0.172030     -2.138478      5.232779
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355062229673
  N      -2.592039     -3.074142      2.096273
  C      -1.513856     -3.907617      1.532353
  C      -1.462079     -5.256689      2.220340
  N      -2.822058     -5.563332      2.715035
  C      -3.803906     -5.657251      1.585282
  C      -5.205493     -5.543119      2.142021
  N      -5.178063     -4.595995      3.262678
  Mo     -3.418633     -3.844612      4.024365
  N      -2.775579     -5.436903      5.404828
  C      -2.222929     -6.655344      4.803938
  C      -2.865503     -6.843950      3.466759
  H      -2.437190     -7.536170      5.429227
  H      -1.124745     -6.583349      4.717108
  H      -3.919512     -7.116852      3.594948
  H      -2.370241     -7.629300      2.874061
  H      -5.879508     -5.215852      1.339200
  H      -5.591149     -6.512391      2.509575
  H      -3.625636     -4.830178      0.895506
  H      -3.637839     -6.608559      1.055549
  H      -0.536876     -3.406548      1.628666
  H      -1.688323     -4.047758      0.454524
  H      -0.784765     -5.245124      3.081148
  H      -1.125378     -6.040909      1.521747
  C      -2.760384     -1.891357      1.484409
  C      -1.993683     -1.516641      0.327332
  C      -2.189798     -0.336880     -0.356139
  C      -1.377025     -0.143262     -1.604254
  O      -0.280634     -0.657476     -1.748996
  C      -3.176835      0.608959      0.073214
  C      -3.362359      1.929468     -0.538714
  O      -2.628102      2.427177     -1.381760
  C      -3.913435      0.294546      1.198865
  C      -3.719590     -0.900470      1.926346
  C      -4.453573     -1.043974      3.111105
  O      -4.385775     -2.005529      3.932109
  C      -6.458192     -4.140069      3.634379
  C      -6.969827     -4.540791      4.875530
  C      -8.224011     -4.131947      5.338639
  C      -8.578330     -4.567828      6.715884
  O      -9.453263     -4.084040      7.410587
  C      -9.037263     -3.303332      4.527980
  C     -10.422252     -2.873285      4.889296
  O     -11.002077     -1.989100      4.278687
  C      -8.539755     -2.915138      3.285094
  C      -7.277110     -3.306025      2.817692
  C      -6.885282     -2.749225      1.505471
  O      -5.829577     -2.938338      0.917412
  C      -2.430806     -5.235008      6.691498
  C      -1.481681     -6.070994      7.364127
  C      -1.081581     -5.851148      8.666063
  C      -0.097816     -6.831436      9.238084
  O       0.709435     -7.420659      8.540026
  C      -1.652549     -4.793327      9.442601
  C      -1.189432     -4.443248     10.791466
  O      -0.175416     -4.882892     11.316298
  C      -2.640570     -4.025083      8.854091
  C      -3.023320     -4.200075      7.507176
  C      -4.118574     -3.456238      7.026973
  O      -4.502138     -3.417005      5.827322
  H      -1.224175     -2.171997     -0.072941
  H      -1.854731      0.448669     -2.410018
  H      -4.245408      2.490425     -0.143776
  H      -4.651889      1.010390      1.571790
  H      -5.156037     -0.241917      3.390940
  H      -6.360098     -5.195440      5.499823
  H      -7.929114     -5.393245      7.101838
  H     -10.905935     -3.411759      5.727610
  H      -9.170181     -2.279623      2.657089
  H      -7.674595     -2.101376      1.053718
  H      -1.008412     -6.905655      6.851903
  H      -0.176771     -7.020742     10.327546
  H      -1.833927     -3.698932     11.320119
  H      -3.125947     -3.234909      9.434300
  H      -4.733428     -2.893611      7.750171
  N      -1.881765     -2.982390      4.593629
  N      -1.015401     -2.052668      4.579009
  H      -1.061437     -1.292830      3.888730
  H      -0.229348     -2.059120      5.234174
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355104366086
  N      -2.595130     -3.082325      2.103586
  C      -1.521999     -3.918771      1.533768
  C      -1.475089     -5.272725      2.213284
  N      -2.832034     -5.575723      2.716177
  C      -3.819305     -5.670931      1.592476
  C      -5.215559     -5.562651      2.159629
  N      -5.185191     -4.606726      3.272743
  Mo     -3.427289     -3.857521      4.028635
  N      -2.771409     -5.442212      5.396778
  C      -2.224468     -6.664854      4.799572
  C      -2.874434     -6.856126      3.467664
  H      -2.437141     -7.541462      5.431148
  H      -1.126772     -6.597421      4.704893
  H      -3.928366     -7.125990      3.602519
  H      -2.384072     -7.644355      2.874778
  H      -5.894784     -5.243268      1.357676
  H      -5.595936     -6.530461      2.535181
  H      -3.649277     -4.842199      0.902281
  H      -3.655729     -6.621992      1.061557
  H      -0.542381     -3.423893      1.633492
  H      -1.698677     -4.051146      0.455085
  H      -0.791326     -5.269346      3.069243
  H      -1.148266     -6.055402      1.508556
  C      -2.754384     -1.893622      1.500501
  C      -1.983654     -1.515972      0.347231
  C      -2.174911     -0.332988     -0.330733
  C      -1.361354     -0.141029     -1.577930
  O      -0.249838     -0.625197     -1.705884
  C      -3.159004      0.614745      0.099735
  C      -3.335765      1.937735     -0.509565
  O      -2.599049      2.428270     -1.355057
  C      -3.901125      0.297276      1.220959
  C      -3.713622     -0.902249      1.942459
  C      -4.462292     -1.054147      3.117782
  O      -4.404961     -2.019763      3.933862
  C      -6.464965     -4.147129      3.638422
  C      -6.981626     -4.530558      4.881933
  C      -8.238013     -4.114008      5.332893
  C      -8.597684     -4.528962      6.715231
  O      -9.469548     -4.028512      7.402124
  C      -9.046690     -3.296297      4.508196
  C     -10.431240     -2.856828      4.860220
  O     -11.003917     -1.975434      4.239053
  C      -8.544100     -2.926508      3.261176
  C      -7.279752     -3.326071      2.805690
  C      -6.883633     -2.794465      1.483504
  O      -5.820615     -2.983697      0.906921
  C      -2.419910     -5.235841      6.682763
  C      -1.461013     -6.065525      7.348448
  C      -1.053090     -5.843272      8.647790
  C      -0.057115     -6.815382      9.213055
  O       0.748616     -7.399191      8.508440
  C      -1.626192     -4.788940      9.427455
  C      -1.156334     -4.434290     10.773327
  O      -0.139635     -4.871615     11.294819
  C      -2.622685     -4.027251      8.845376
  C      -3.014368     -4.204152      7.501521
  C      -4.119169     -3.467443      7.029698
  O      -4.511750     -3.428973      5.832798
  H      -1.216776     -2.173370     -0.054737
  H      -1.826041      0.474161     -2.374431
  H      -4.225303      2.497808     -0.128264
  H      -4.641544      1.011811      1.593036
  H      -5.172284     -0.255742      3.389769
  H      -6.374373     -5.176734      5.517967
  H      -7.949414     -5.347572      7.117160
  H     -10.927066     -3.396283      5.691320
  H      -9.171173     -2.299495      2.621268
  H      -7.664563     -2.140112      1.026066
  H      -0.983728     -6.895344      6.831861
  H      -0.128504     -7.007862     10.302531
  H      -1.805019     -3.697547     11.307788
  H      -3.108400     -3.239529      9.429055
  H      -4.730346     -2.908918      7.759245
  N      -1.905708     -2.971403      4.605739
  N      -1.070205     -2.014099      4.582674
  H      -1.126905     -1.273974      3.871372
  H      -0.306113     -1.971353      5.262326
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355238793149
  N      -2.602552     -3.085371      2.110708
  C      -1.534005     -3.921538      1.532105
  C      -1.481846     -5.275354      2.209976
  N      -2.834862     -5.580003      2.720259
  C      -3.826376     -5.673696      1.600058
  C      -5.218043     -5.574403      2.172502
  N      -5.185949     -4.615802      3.281375
  Mo     -3.429899     -3.862615      4.037462
  N      -2.763818     -5.445012      5.397978
  C      -2.214890     -6.666590      4.800148
  C      -2.868876     -6.861499      3.470913
  H      -2.421318     -7.542914      5.434057
  H      -1.117888     -6.594682      4.700498
  H      -3.920725     -7.137008      3.609779
  H      -2.376619     -7.647307      2.876427
  H      -5.904228     -5.261688      1.373407
  H      -5.590373     -6.543413      2.552726
  H      -3.663799     -4.838886      0.915102
  H      -3.662087     -6.620897      1.062379
  H      -0.553728     -3.426953      1.626455
  H      -1.717948     -4.053021      0.454485
  H      -0.791921     -5.272044      3.061054
  H      -1.159977     -6.057703      1.502598
  C      -2.761422     -1.894255      1.511778
  C      -1.990969     -1.513570      0.358871
  C      -2.181190     -0.328148     -0.315555
  C      -1.367455     -0.133025     -1.562446
  O      -0.272081     -0.648973     -1.707127
  C      -3.164310      0.619038      0.118062
  C      -3.339334      1.943118     -0.488603
  O      -2.599508      2.435194     -1.330469
  C      -3.906827      0.298554      1.238383
  C      -3.720385     -0.903419      1.956231
  C      -4.471164     -1.058493      3.130345
  O      -4.415061     -2.025410      3.944570
  C      -6.466583     -4.149163      3.635406
  C      -6.993385     -4.523149      4.877412
  C      -8.251117     -4.098817      5.317361
  C      -8.622492     -4.503563      6.699397
  O      -9.499523     -3.996755      7.374960
  C      -9.051073     -3.283040      4.482532
  C     -10.435539     -2.835327      4.823490
  O     -10.994258     -1.943443      4.204904
  C      -8.538960     -2.923262      3.236478
  C      -7.273240     -3.330890      2.792045
  C      -6.867499     -2.810914      1.468397
  O      -5.802865     -3.009681      0.899333
  C      -2.409872     -5.238055      6.683926
  C      -1.442725     -6.061328      7.345235
  C      -1.032850     -5.839195      8.644091
  C      -0.026964     -6.804174      9.203599
  O       0.782314     -7.378135      8.495037
  C      -1.612119     -4.791495      9.427854
  C      -1.142081     -4.437176     10.773822
  O      -0.120448     -4.867275     11.291503
  C      -2.615070     -4.035329      8.849554
  C      -3.008549     -4.211341      7.506089
  C      -4.117482     -3.477337      7.038402
  O      -4.511476     -3.435636      5.842299
  H      -1.224926     -2.170517     -0.045019
  H      -1.848435      0.452201     -2.371904
  H      -4.225405      2.505942     -0.103391
  H      -4.646813      1.012319      1.612632
  H      -5.181903     -0.260402      3.401832
  H      -6.393295     -5.167837      5.521593
  H      -7.983154     -5.324751      7.110246
  H     -10.938734     -3.367285      5.655070
  H      -9.159554     -2.298837      2.587846
  H      -7.642744     -2.156251      1.001870
  H      -0.959506     -6.885557      6.825427
  H      -0.094068     -7.001128     10.292534
  H      -1.793712     -3.704797     11.310660
  H      -3.104490     -3.251999      9.435979
  H      -4.729462     -2.923978      7.771169
  N      -1.909069     -2.972016      4.609511
  N      -1.075332     -2.013399      4.586064
  H      -1.101621     -1.301639      3.844854
  H      -0.324971     -1.958148      5.280081
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355203008412
  N      -2.610661     -3.097014      2.117283
  C      -1.543332     -3.932008      1.534718
  C      -1.482883     -5.282673      2.217932
  N      -2.835660     -5.592731      2.727549
  C      -3.827009     -5.687647      1.606373
  C      -5.220985     -5.588321      2.177930
  N      -5.191478     -4.629802      3.287442
  Mo     -3.433708     -3.876367      4.043706
  N      -2.753179     -5.453207      5.404282
  C      -2.207194     -6.677666      4.808312
  C      -2.864776     -6.874113      3.479884
  H      -2.414101     -7.552160      5.444590
  H      -1.110322     -6.606714      4.707428
  H      -3.915644     -7.150479      3.623213
  H      -2.373996     -7.659248      2.883346
  H      -5.906502     -5.276893      1.377546
  H      -5.592678     -6.557946      2.557307
  H      -3.664224     -4.852543      0.921750
  H      -3.661484     -6.634256      1.067730
  H      -0.564427     -3.433181      1.620631
  H      -1.733578     -4.069805      0.459040
  H      -0.793385     -5.273148      3.069250
  H      -1.156442     -6.065463      1.512969
  C      -2.776204     -1.907515      1.516657
  C      -2.007735     -1.525442      0.362435
  C      -2.195809     -0.336963     -0.307782
  C      -1.382663     -0.137489     -1.555236
  O      -0.283897     -0.646786     -1.701380
  C      -3.177789      0.609799      0.130337
  C      -3.350250      1.937378     -0.469509
  O      -2.597669      2.440492     -1.293277
  C      -3.921450      0.285862      1.248889
  C      -3.735800     -0.918335      1.963888
  C      -4.483937     -1.074976      3.139858
  O      -4.425910     -2.044243      3.951693
  C      -6.471043     -4.148364      3.628935
  C      -7.016794     -4.528131      4.861393
  C      -8.275370     -4.096850      5.291995
  C      -8.666239     -4.515872      6.664474
  O      -9.550343     -4.013371      7.334007
  C      -9.057150     -3.263764      4.456884
  C     -10.440773     -2.805064      4.785225
  O     -10.986293     -1.906958      4.163963
  C      -8.524041     -2.892937      3.222879
  C      -7.257128     -3.307065      2.788308
  C      -6.821822     -2.755470      1.487359
  O      -5.755298     -2.962921      0.926428
  C      -2.395188     -5.242572      6.688382
  C      -1.425265     -6.063395      7.348466
  C      -1.009217     -5.835714      8.644340
  C      -0.001665     -6.799235      9.203706
  O       0.805263     -7.375556      8.494498
  C      -1.584521     -4.784751      9.426367
  C      -1.107919     -4.424049     10.768552
  O      -0.078255     -4.842894     11.279172
  C      -2.591024     -4.031646      8.850225
  C      -2.991366     -4.213991      7.509506
  C      -4.106196     -3.486831      7.046078
  O      -4.509064     -3.453736      5.852555
  H      -1.243942     -2.182539     -0.045439
  H      -1.857803      0.465106     -2.355109
  H      -4.227961      2.505264     -0.072868
  H      -4.660124      0.999527      1.625762
  H      -5.191619     -0.275501      3.414738
  H      -6.431484     -5.187745      5.503648
  H      -8.041943     -5.351030      7.070207
  H     -10.958841     -3.340058      5.605587
  H      -9.129157     -2.250599      2.577078
  H      -7.593595     -2.104773      1.009811
  H      -0.945391     -6.890513      6.830207
  H      -0.059119     -6.985395     10.295063
  H      -1.752243     -3.681921     11.300845
  H      -3.078714     -3.246746      9.435917
  H      -4.716057     -2.933815      7.780797
  N      -1.916549     -2.974526      4.615588
  N      -1.105776     -1.996479      4.571771
  H      -1.155541     -1.294317      3.822496
  H      -0.343152     -1.921543      5.250097
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355339235515
  N      -2.618019     -3.102250      2.122266
  C      -1.551133     -3.933913      1.533782
  C      -1.481781     -5.283859      2.217953
  N      -2.832764     -5.602021      2.728762
  C      -3.825643     -5.704709      1.609937
  C      -5.220104     -5.609493      2.185058
  N      -5.194753     -4.642053      3.288003
  Mo     -3.435983     -3.890030      4.046505
  N      -2.741029     -5.462163      5.406561
  C      -2.192556     -6.684978      4.808520
  C      -2.853551     -6.883247      3.481385
  H      -2.395949     -7.560360      5.444649
  H      -1.096140     -6.610012      4.706164
  H      -3.902898     -7.164093      3.628234
  H      -2.361692     -7.665693      2.882236
  H      -5.909263     -5.308142      1.384231
  H      -5.584584     -6.578953      2.572250
  H      -3.668446     -4.871129      0.922437
  H      -3.655860     -6.651939      1.073637
  H      -0.573547     -3.431562      1.614309
  H      -1.746079     -4.072600      0.459025
  H      -0.791833     -5.269688      3.068764
  H      -1.150718     -6.065001      1.513198
  C      -2.785675     -1.909719      1.528548
  C      -2.020852     -1.522498      0.374100
  C      -2.208139     -0.329456     -0.288088
  C      -1.398394     -0.124327     -1.536308
  O      -0.306986     -0.645686     -1.692851
  C      -3.186554      0.616855      0.159231
  C      -3.359423      1.949334     -0.429848
  O      -2.618353      2.453394     -1.263278
  C      -3.928292      0.286693      1.277055
  C      -3.743363     -0.922416      1.984101
  C      -4.491323     -1.086191      3.158972
  O      -4.435554     -2.062323      3.962934
  C      -6.473670     -4.150081      3.616654
  C      -7.019215     -4.498962      4.858445
  C      -8.275627     -4.053719      5.281037
  C      -8.665365     -4.439371      6.663656
  O      -9.544321     -3.916203      7.324021
  C      -9.056226     -3.238388      4.426895
  C     -10.438304     -2.767912      4.744707
  O     -10.983105     -1.885666      4.100487
  C      -8.523739     -2.899707      3.183435
  C      -7.259097     -3.328072      2.756336
  C      -6.827191     -2.815962      1.438005
  O      -5.758782     -3.034103      0.884324
  C      -2.382513     -5.251886      6.690112
  C      -1.409107     -6.069761      7.348601
  C      -0.990885     -5.839509      8.643304
  C       0.020469     -6.799965      9.201258
  O       0.818782     -7.384542      8.489149
  C      -1.567254     -4.789560      9.425826
  C      -1.087972     -4.425464     10.766202
  O      -0.060123     -4.846983     11.278171
  C      -2.578412     -4.040792      8.851996
  C      -2.981201     -4.226209      7.512354
  C      -4.102139     -3.507520      7.051546
  O      -4.508837     -3.480079      5.859075
  H      -1.260792     -2.179115     -0.041558
  H      -1.872287      0.487988     -2.329259
  H      -4.244040      2.508850     -0.036457
  H      -4.665037      0.999203      1.659824
  H      -5.198076     -0.287946      3.439440
  H      -6.434454     -5.143635      5.516142
  H      -8.037371     -5.261210      7.090187
  H     -10.953462     -3.274649      5.584530
  H      -9.128955     -2.272885      2.522608
  H      -7.588737     -2.156796      0.955577
  H      -0.928539     -6.896425      6.830189
  H      -0.037152     -6.988306     10.292226
  H      -1.738747     -3.692609     11.303474
  H      -3.068226     -3.257764      9.438327
  H      -4.713957     -2.957407      7.786769
  N      -1.926626     -2.976036      4.623684
  N      -1.130772     -1.985834      4.567392
  H      -1.215614     -1.271891      3.832266
  H      -0.358566     -1.899232      5.233287
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355348896426
  N      -2.615947     -3.095475      2.124061
  C      -1.553067     -3.929149      1.531725
  C      -1.487066     -5.280593      2.211853
  N      -2.836055     -5.596105      2.727636
  C      -3.832158     -5.697044      1.611674
  C      -5.220681     -5.609472      2.192140
  N      -5.191545     -4.635595      3.287589
  Mo     -3.435884     -3.880388      4.049478
  N      -2.747044     -5.457083      5.403603
  C      -2.193945     -6.676598      4.804690
  C      -2.853900     -6.877775      3.478758
  H      -2.391653     -7.552580      5.441615
  H      -1.098014     -6.596769      4.699446
  H      -3.902073     -7.163739      3.624339
  H      -2.357767     -7.658282      2.880703
  H      -5.918426     -5.318620      1.395165
  H      -5.576266     -6.578661      2.588113
  H      -3.682544     -4.857500      0.929868
  H      -3.661642     -6.640714      1.069529
  H      -0.573463     -3.431013      1.612612
  H      -1.750750     -4.063602      0.456878
  H      -0.793528     -5.270564      3.059878
  H      -1.161882     -6.061586      1.504338
  C      -2.779926     -1.902106      1.530554
  C      -2.016804     -1.518540      0.373490
  C      -2.205867     -0.328348     -0.293004
  C      -1.402244     -0.131013     -1.546218
  O      -0.304836     -0.640566     -1.698783
  C      -3.182034      0.620412      0.153098
  C      -3.352517      1.949802     -0.442857
  O      -2.609906      2.446131     -1.279824
  C      -3.921454      0.294760      1.273765
  C      -3.736506     -0.912605      1.983337
  C      -4.487276     -1.074039      3.156938
  O      -4.434921     -2.048224      3.962778
  C      -6.471717     -4.149987      3.619893
  C      -7.013565     -4.498946      4.863015
  C      -8.270710     -4.056697      5.286717
  C      -8.657393     -4.438167      6.671120
  O      -9.538141     -3.915690      7.329727
  C      -9.055367     -3.245290      4.432989
  C     -10.437155     -2.776650      4.754707
  O     -10.981834     -1.890365      4.115923
  C      -8.527698     -2.909054      3.186773
  C      -7.262675     -3.335358      2.758395
  C      -6.837019     -2.832285      1.434551
  O      -5.766962     -3.045909      0.882013
  C      -2.388879     -5.248174      6.688101
  C      -1.411253     -6.063036      7.343699
  C      -0.996769     -5.838153      8.640705
  C       0.021094     -6.794354      9.193802
  O       0.838520     -7.352318      8.481862
  C      -1.581958     -4.796940      9.428431
  C      -1.109274     -4.439437     10.772832
  O      -0.080371     -4.858360     11.284957
  C      -2.594815     -4.049557      8.855797
  C      -2.992878     -4.228145      7.513928
  C      -4.110694     -3.503766      7.052925
  O      -4.510675     -3.463703      5.858567
  H      -1.258375     -2.177426     -0.041393
  H      -1.881511      0.473232     -2.342354
  H      -4.234092      2.515109     -0.051125
  H      -4.657625      1.008417      1.655644
  H      -5.195463     -0.275285      3.432878
  H      -6.425506     -5.139838      5.521688
  H      -8.030589     -5.260512      7.098391
  H     -10.955855     -3.294879      5.585507
  H      -9.135788     -2.286376      2.524691
  H      -7.598529     -2.171280      0.954248
  H      -0.923447     -6.882893      6.821100
  H      -0.029990     -6.983397     10.285000
  H      -1.764853     -3.712491     11.312310
  H      -3.089311     -3.271791      9.445309
  H      -4.724124     -2.957730      7.789849
  N      -1.918172     -2.979037      4.618847
  N      -1.101210     -2.006142      4.579118
  H      -1.144990     -1.301852      3.831487
  H      -0.345269     -1.932591      5.265092
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355354248163
  N      -2.618295     -3.098061      2.126758
  C      -1.555702     -3.930800      1.532607
  C      -1.486832     -5.281595      2.213323
  N      -2.835096     -5.599614      2.729681
  C      -3.831966     -5.700353      1.614284
  C      -5.220253     -5.615948      2.196206
  N      -5.192438     -4.640538      3.290574
  Mo     -3.436982     -3.883900      4.052070
  N      -2.743072     -5.459382      5.404391
  C      -2.188972     -6.678730      4.806023
  C      -2.849894     -6.881479      3.480541
  H      -2.384884     -7.554277      5.444068
  H      -1.093269     -6.597727      4.699369
  H      -3.897196     -7.169731      3.627235
  H      -2.352603     -7.660961      2.882077
  H      -5.920368     -5.329252      1.399693
  H      -5.572546     -6.585415      2.594316
  H      -3.685275     -4.858292      0.934822
  H      -3.660329     -6.642353      1.069592
  H      -0.576492     -3.431517      1.610847
  H      -1.756120     -4.066445      0.458419
  H      -0.793219     -5.269762      3.061261
  H      -1.160201     -6.062161      1.506007
  C      -2.784432     -1.905014      1.532748
  C      -2.022116     -1.520512      0.375191
  C      -2.210768     -0.329330     -0.289615
  C      -1.407632     -0.130268     -1.543145
  O      -0.309542     -0.638132     -1.696971
  C      -3.186459      0.619104      0.157983
  C      -3.353593      1.949743     -0.435933
  O      -2.607454      2.445298     -1.270337
  C      -3.926521      0.292002      1.277782
  C      -3.741722     -0.916303      1.985903
  C      -4.493634     -1.079379      3.158791
  O      -4.441435     -2.054216      3.963740
  C      -6.472218     -4.150924      3.619213
  C      -7.019452     -4.498784      4.860288
  C      -8.276652     -4.053160      5.280386
  C      -8.669043     -4.435410      6.662997
  O      -9.546474     -3.907262      7.321501
  C      -9.055854     -3.238374      4.425182
  C     -10.436921     -2.765098      4.743095
  O     -10.973410     -1.870879      4.108383
  C      -8.522717     -2.902505      3.181102
  C      -7.257627     -3.332269      2.756349
  C      -6.824840     -2.825172      1.436362
  O      -5.757889     -3.049323      0.882280
  C      -2.383794     -5.248626      6.688608
  C      -1.402730     -6.060261      7.343056
  C      -0.987389     -5.834379      8.639639
  C       0.035358     -6.786463      9.190766
  O       0.835484     -7.361591      8.472830
  C      -1.575290     -4.795243      9.428258
  C      -1.103312     -4.436512     10.772655
  O      -0.073282     -4.852601     11.284795
  C      -2.590619     -4.050697      8.856478
  C      -2.989501     -4.230016      7.514922
  C      -4.109208     -3.507800      7.055398
  O      -4.510613     -3.467716      5.861522
  H      -1.264281     -2.179294     -0.040850
  H      -1.888300      0.473866     -2.338632
  H      -4.234702      2.516694     -0.045726
  H      -4.662663      1.005171      1.660651
  H      -5.202415     -0.281070      3.434517
  H      -6.435604     -5.142454      5.519891
  H      -8.042358     -5.256276      7.093325
  H     -10.959178     -3.280451      5.573474
  H      -9.126295     -2.276352      2.518172
  H      -7.588835     -2.172821      0.948276
  H      -0.912259     -6.877963      6.819620
  H      -0.029034     -6.994393     10.277792
  H      -1.760813     -3.711279     11.312126
  H      -3.086704     -3.274352      9.446565
  H      -4.722739     -2.963650      7.793650
  N      -1.921472     -2.977553      4.620916
  N      -1.110567     -1.999637      4.578206
  H      -1.152784     -1.303050      3.823256
  H      -0.356166     -1.919117      5.265083
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355381823167
  N      -2.625827     -3.109131      2.129472
  C      -1.562816     -3.939893      1.532945
  C      -1.486250     -5.288336      2.217975
  N      -2.834410     -5.611902      2.732669
  C      -3.830926     -5.715392      1.617119
  C      -5.222889     -5.628587      2.198705
  N      -5.198217     -4.652814      3.294321
  Mo     -3.439775     -3.900131      4.053749
  N      -2.731585     -5.468585      5.407551
  C      -2.180303     -6.690034      4.809198
  C      -2.845450     -6.893152      3.484862
  H      -2.377184     -7.564694      5.448202
  H      -1.084696     -6.610286      4.701773
  H      -3.892110     -7.181437      3.635828
  H      -2.350509     -7.672433      2.884116
  H      -5.921223     -5.341219      1.400678
  H      -5.575991     -6.598051      2.596286
  H      -3.683335     -4.875323      0.935174
  H      -3.657871     -6.658293      1.074357
  H      -0.585116     -3.436641      1.605281
  H      -1.766999     -4.079923      0.460055
  H      -0.794278     -5.270758      3.067068
  H      -1.153900     -6.068651      1.512887
  C      -2.796329     -1.915512      1.537967
  C      -2.035146     -1.526356      0.381310
  C      -2.221582     -0.330740     -0.276342
  C      -1.416271     -0.123381     -1.527123
  O      -0.324915     -0.643257     -1.688584
  C      -3.196423      0.616123      0.177041
  C      -3.363722      1.951112     -0.407311
  O      -2.618094      2.454088     -1.237511
  C      -3.937001      0.283240      1.294662
  C      -3.753179     -0.928878      1.997011
  C      -4.503429     -1.096350      3.170247
  O      -4.451397     -2.075766      3.970055
  C      -6.475837     -4.150800      3.612940
  C      -7.033503     -4.490783      4.851767
  C      -8.289831     -4.034949      5.263387
  C      -8.693694     -4.412797      6.643988
  O      -9.574490     -3.880538      7.294573
  C      -9.057379     -3.216079      4.400987
  C     -10.437115     -2.731828      4.707491
  O     -10.966150     -1.841514      4.061208
  C      -8.512455     -2.885684      3.160581
  C      -7.248148     -3.325505      2.744427
  C      -6.798615     -2.818484      1.430069
  O      -5.727823     -3.050144      0.886785
  C      -2.370286     -5.256329      6.690565
  C      -1.387430     -6.066230      7.344535
  C      -0.967747     -5.835194      8.638742
  C       0.055143     -6.786673      9.190985
  O       0.862301     -7.355146      8.475773
  C      -1.552374     -4.792962      9.425387
  C      -1.074740     -4.428444     10.766335
  O      -0.042568     -4.842073     11.275920
  C      -2.571064     -4.051601      8.855393
  C      -2.974891     -4.236855      7.516011
  C      -4.100739     -3.523260      7.059337
  O      -4.508993     -3.492780      5.867453
  H      -1.278604     -2.183603     -0.039446
  H      -1.895422      0.486834     -2.318713
  H      -4.244676      2.514894     -0.012108
  H      -4.672033      0.995388      1.681390
  H      -5.209770     -0.297887      3.451327
  H      -6.458836     -5.137699      5.516022
  H      -8.076321     -5.238458      7.078488
  H     -10.966540     -3.237344      5.539223
  H      -9.106781     -2.255001      2.493555
  H      -7.550746     -2.156202      0.937229
  H      -0.899855     -6.886722      6.822955
  H       0.007884     -6.973213     10.282745
  H      -1.731362     -3.702751     11.306214
  H      -3.066402     -3.274278      9.444665
  H      -4.714283     -2.979593      7.797858
  N      -1.934724     -2.976812      4.629810
  N      -1.148284     -1.979526      4.569595
  H      -1.227455     -1.279614      3.820457
  H      -0.380695     -1.880762      5.239085
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355408909873
  N      -2.623203     -3.104280      2.129500
  C      -1.561637     -3.936530      1.532662
  C      -1.487463     -5.285299      2.216722
  N      -2.835878     -5.607717      2.731129
  C      -3.832155     -5.711067      1.615435
  C      -5.222508     -5.626118      2.197176
  N      -5.197212     -4.648488      3.290207
  Mo     -3.440476     -3.894181      4.052894
  N      -2.736346     -5.464988      5.405753
  C      -2.184176     -6.685827      4.807573
  C      -2.847727     -6.889037      3.482905
  H      -2.380920     -7.560588      5.446461
  H      -1.088542     -6.605677      4.700481
  H      -3.894479     -7.177857      3.632441
  H      -2.351640     -7.668135      2.882902
  H      -5.922504     -5.341764      1.399641
  H      -5.573386     -6.595408      2.597090
  H      -3.686065     -4.869857      0.934743
  H      -3.658585     -6.653309      1.071778
  H      -0.583086     -3.435109      1.605447
  H      -1.766092     -4.075568      0.459668
  H      -0.795836     -5.269058      3.066140
  H      -1.155782     -6.065694      1.511435
  C      -2.790982     -1.910484      1.537564
  C      -2.030036     -1.524314      0.379756
  C      -2.214891     -0.329351     -0.279369
  C      -1.412400     -0.126888     -1.532683
  O      -0.318956     -0.642808     -1.692416
  C      -3.186913      0.620399      0.174019
  C      -3.350692      1.954925     -0.412269
  O      -2.599581      2.456617     -1.238405
  C      -3.927437      0.290333      1.292490
  C      -3.745927     -0.921677      1.995531
  C      -4.498242     -1.087991      3.167609
  O      -4.449484     -2.067704      3.967102
  C      -6.475845     -4.152098      3.612992
  C      -7.026023     -4.490580      4.855503
  C      -8.282284     -4.038816      5.271725
  C      -8.677383     -4.412238      6.656000
  O      -9.560882     -3.884461      7.306608
  C      -9.057810     -3.226579      4.410347
  C     -10.437829     -2.746912      4.722624
  O     -10.973338     -1.859965      4.077048
  C      -8.521078     -2.899091      3.165605
  C      -7.257044     -3.335107      2.744623
  C      -6.818920     -2.836019      1.423424
  O      -5.748858     -3.063094      0.876689
  C      -2.375800     -5.253387      6.689144
  C      -1.393395     -6.063791      7.343075
  C      -0.975418     -5.834763      8.638221
  C       0.047610     -6.786431      9.189863
  O       0.854497     -7.354560      8.474010
  C      -1.561741     -4.794132      9.425843
  C      -1.086669     -4.431883     10.768331
  O      -0.052143     -4.841232     11.276637
  C      -2.579480     -4.051828      8.855372
  C      -2.981353     -4.234743      7.515107
  C      -4.105199     -3.518167      7.057597
  O      -4.510868     -3.483589      5.864899
  H      -1.275832     -2.184085     -0.041328
  H      -1.891758      0.483338     -2.324182
  H      -4.226935      2.524072     -0.014391
  H      -4.661232      1.004039      1.678758
  H      -5.204224     -0.288610      3.447122
  H      -6.444683     -5.131907      5.519534
  H      -8.058943     -5.238008      7.088760
  H     -10.962078     -3.254069      5.556731
  H      -9.121999     -2.274492      2.498731
  H      -7.573177     -2.172342      0.935625
  H      -0.904650     -6.883152      6.820684
  H      -0.003652     -6.978640     10.280446
  H      -1.741394     -3.702656     11.305781
  H      -3.075533     -3.275288      9.445125
  H      -4.718881     -2.974754      7.796200
  N      -1.930293     -2.977513      4.625224
  N      -1.137853     -1.985061      4.568538
  H      -1.207856     -1.286729      3.817070
  H      -0.373013     -1.890520      5.241851
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355382078646
  N      -2.620962     -3.099997      2.130192
  C      -1.561396     -3.933684      1.532002
  C      -1.489260     -5.282971      2.214554
  N      -2.837053     -5.603988      2.730703
  C      -3.834469     -5.706574      1.616057
  C      -5.222006     -5.624406      2.199703
  N      -5.194777     -4.644164      3.289467
  Mo     -3.439807     -3.888231      4.054160
  N      -2.739531     -5.461446      5.404603
  C      -2.185719     -6.680980      4.806192
  C      -2.848479     -6.885345      3.481939
  H      -2.380384     -7.555867      5.445493
  H      -1.090240     -6.599300      4.698004
  H      -3.894901     -7.176096      3.630327
  H      -2.350496     -7.663940      2.882865
  H      -5.925677     -5.344630      1.404016
  H      -5.569112     -6.593397      2.603716
  H      -3.691347     -4.863014      0.937756
  H      -3.660771     -6.647399      1.070116
  H      -0.581706     -3.434574      1.604819
  H      -1.767152     -4.070850      0.458978
  H      -0.796557     -5.268353      3.063153
  H      -1.159732     -6.063441      1.508394
  C      -2.786960     -1.906142      1.537824
  C      -2.027572     -1.522625      0.377976
  C      -2.213938     -0.329621     -0.284053
  C      -1.415834     -0.131880     -1.540826
  O      -0.320149     -0.643116     -1.699878
  C      -3.184151      0.621918      0.169055
  C      -3.346285      1.954756     -0.421097
  O      -2.602353      2.446351     -1.259874
  C      -3.922935      0.294843      1.289512
  C      -3.741206     -0.916003      1.994333
  C      -4.494921     -1.080734      3.165821
  O      -4.448558     -2.059586      3.966227
  C      -6.473939     -4.151559      3.615116
  C      -7.023399     -4.494983      4.856460
  C      -8.280424     -4.046192      5.273663
  C      -8.676126     -4.424071      6.656456
  O      -9.550686     -3.888949      7.313189
  C      -9.056936     -3.232107      4.415059
  C     -10.437426     -2.754958      4.729452
  O     -10.971075     -1.861516      4.091249
  C      -8.521172     -2.900283      3.171051
  C      -7.256484     -3.333551      2.749063
  C      -6.818737     -2.830643      1.429165
  O      -5.749058     -3.056582      0.880991
  C      -2.379424     -5.250574      6.688522
  C      -1.395324     -6.059727      7.341202
  C      -0.979512     -5.833480      8.637612
  C       0.046844     -6.782805      9.186929
  O       0.859662     -7.341635      8.470367
  C      -1.570212     -4.797164      9.427678
  C      -1.098514     -4.438128     10.772182
  O      -0.069581     -4.855457     11.285440
  C      -2.588645     -4.055446      8.857637
  C      -2.987738     -4.234707      7.516087
  C      -4.109642     -3.514888      7.058056
  O      -4.511638     -3.473786      5.864281
  H      -1.274545     -2.183911     -0.042836
  H      -1.899600      0.472012     -2.334624
  H      -4.228004      2.522493     -0.033542
  H      -4.656063      1.009467      1.675443
  H      -5.201381     -0.280930      3.443179
  H      -6.441454     -5.137653      5.518815
  H      -8.048153     -5.240998      7.092256
  H     -10.964218     -3.270714      5.556695
  H      -9.122376     -2.274227      2.505800
  H      -7.576038     -2.170910      0.940579
  H      -0.902991     -6.875682      6.816713
  H      -0.003376     -6.977886     10.277063
  H      -1.761523     -3.720627     11.315245
  H      -3.087039     -3.281531      9.448931
  H      -4.724298     -2.973342      7.797221
  N      -1.925050     -2.978450      4.622892
  N      -1.122567     -1.993845      4.574149
  H      -1.171874     -1.301533      3.815683
  H      -0.366350     -1.904399      5.257879
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355427362577
  N      -2.625497     -3.105717      2.130878
  C      -1.565181     -3.937646      1.531411
  C      -1.488470     -5.285856      2.215818
  N      -2.835604     -5.609869      2.732379
  C      -3.833627     -5.713812      1.618428
  C      -5.222655     -5.631163      2.202615
  N      -5.196981     -4.650898      3.293269
  Mo     -3.440268     -3.896306      4.055320
  N      -2.732721     -5.466112      5.406550
  C      -2.179065     -6.685921      4.807778
  C      -2.844142     -6.890980      3.484212
  H      -2.372933     -7.560729      5.447449
  H      -1.083757     -6.603726      4.698694
  H      -3.889970     -7.182553      3.634905
  H      -2.346813     -7.669164      2.884011
  H      -5.925803     -5.351109      1.406425
  H      -5.569911     -6.600236      2.606341
  H      -3.690848     -4.870939      0.939061
  H      -3.659451     -6.654948      1.073108
  H      -0.586511     -3.436058      1.601374
  H      -1.772736     -4.076813      0.459001
  H      -0.795779     -5.268165      3.064339
  H      -1.156612     -6.066098      1.510444
  C      -2.794152     -1.911558      1.539858
  C      -2.035368     -1.524941      0.380708
  C      -2.221378     -0.329791     -0.277636
  C      -1.421830     -0.127109     -1.532705
  O      -0.327746     -0.641037     -1.694074
  C      -3.192021      0.620123      0.178084
  C      -3.355065      1.954885     -0.407555
  O      -2.608780      2.452348     -1.240654
  C      -3.930818      0.289635      1.297518
  C      -3.748651     -0.922960      1.999390
  C      -4.501005     -1.090203      3.171356
  O      -4.453375     -2.070736      3.969761
  C      -6.475019     -4.151533      3.613167
  C      -7.029903     -4.488663      4.853898
  C      -8.286241     -4.033262      5.265947
  C      -8.687658     -4.405494      6.648666
  O      -9.569933     -3.872914      7.297038
  C      -9.056574     -3.218485      4.402294
  C     -10.436116     -2.734654      4.710481
  O     -10.964995     -1.842809      4.066146
  C      -8.515174     -2.892421      3.159218
  C      -7.251100     -3.332281      2.742368
  C      -6.806353     -2.834060      1.423029
  O      -5.736299     -3.067107      0.878684
  C      -2.371795     -5.254430      6.689969
  C      -1.386227     -6.062123      7.342350
  C      -0.968737     -5.833700      8.637802
  C       0.058531     -6.782029      9.187163
  O       0.866892     -7.346001      8.469671
  C      -1.558843     -4.796639      9.427319
  C      -1.085378     -4.435244     10.770588
  O      -0.052622     -4.846712     11.280808
  C      -2.579005     -4.056759      8.857984
  C      -2.980089     -4.238606      7.517334
  C      -4.104854     -3.523034      7.060491
  O      -4.509626     -3.486301      5.867565
  H      -1.282218     -2.184799     -0.042064
  H      -1.904207      0.480895     -2.324153
  H      -4.233827      2.522699     -0.013405
  H      -4.663792      1.003261      1.685500
  H      -5.206964     -0.290971      3.451470
  H      -6.452878     -5.131849      5.519867
  H      -8.071667     -5.231342      7.084763
  H     -10.966031     -3.242666      5.540451
  H      -9.111688     -2.265704      2.490399
  H      -7.559075     -2.172544      0.929922
  H      -0.894280     -6.878607      6.818444
  H       0.008531     -6.976700     10.277363
  H      -1.745720     -3.713742     11.311563
  H      -3.077506     -3.282748      9.448994
  H      -4.719856     -2.981952      7.799696
  N      -1.931447     -2.977014      4.626829
  N      -1.138536     -1.984862      4.571055
  H      -1.201187     -1.292174      3.813792
  H      -0.377487     -1.888102      5.248351
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355407251061
  N      -2.625545     -3.106492      2.130333
  C      -1.565234     -3.938776      1.531278
  C      -1.488113     -5.286343      2.216868
  N      -2.835907     -5.611115      2.731653
  C      -3.832933     -5.715364      1.616791
  C      -5.223078     -5.631934      2.199795
  N      -5.198425     -4.652171      3.291066
  Mo     -3.441788     -3.897703      4.053745
  N      -2.733306     -5.466731      5.405784
  C      -2.180257     -6.687259      4.807715
  C      -2.845001     -6.892077      3.483790
  H      -2.375347     -7.561714      5.447523
  H      -1.084835     -6.606029      4.699357
  H      -3.890980     -7.183009      3.634452
  H      -2.348043     -7.670569      2.883664
  H      -5.925071     -5.351114      1.402749
  H      -5.571244     -6.601033      2.602613
  H      -3.689274     -4.872987      0.936966
  H      -3.658411     -6.656777      1.072045
  H      -0.586696     -3.436815      1.600271
  H      -1.773160     -4.079292      0.459120
  H      -0.796902     -5.267502      3.066562
  H      -1.154265     -6.066669      1.512501
  C      -2.794127     -1.912519      1.538863
  C      -2.034799     -1.526219      0.379920
  C      -2.218461     -0.329934     -0.277029
  C      -1.418166     -0.126901     -1.531661
  O      -0.325375     -0.643336     -1.693993
  C      -3.187842      0.620975      0.179520
  C      -3.348126      1.956865     -0.404380
  O      -2.594106      2.458071     -1.228233
  C      -3.927855      0.290304      1.298074
  C      -3.747808     -0.923346      1.998794
  C      -4.501179     -1.091111      3.170043
  O      -4.455244     -2.072891      3.967101
  C      -6.476514     -4.153318      3.611886
  C      -7.029697     -4.490269      4.853453
  C      -8.285784     -4.035657      5.267176
  C      -8.684968     -4.408323      6.650447
  O      -9.559619     -3.869338      7.303829
  C      -9.057779     -3.221614      4.404321
  C     -10.437321     -2.738654      4.713801
  O     -10.968079     -1.848290      4.068976
  C      -8.517893     -2.895364      3.160604
  C      -7.254132     -3.334421      2.742087
  C      -6.811256     -2.835771      1.422349
  O      -5.740949     -3.066831      0.877773
  C      -2.372586     -5.254532      6.689116
  C      -1.387544     -6.062422      7.342090
  C      -0.969993     -5.833271      8.637370
  C       0.056415     -6.782069      9.187672
  O       0.864970     -7.346626      8.470866
  C      -1.559544     -4.795280      9.426081
  C      -1.086086     -4.433029     10.769181
  O      -0.050582     -4.839766     11.277560
  C      -2.579345     -4.055308      8.856273
  C      -2.980637     -4.238034      7.515787
  C      -4.105703     -3.523201      7.058762
  O      -4.511031     -3.487770      5.865943
  H      -1.282829     -2.186931     -0.043642
  H      -1.900370      0.481244     -2.323097
  H      -4.221174      2.529072     -0.004000
  H      -4.660064      1.004525      1.686389
  H      -5.206209     -0.291272      3.450667
  H      -6.451068     -5.132767      5.518694
  H      -8.060442     -5.226184      7.089421
  H     -10.965679     -3.246456      5.544887
  H      -9.115834     -2.269071      2.492638
  H      -7.562969     -2.171000      0.932144
  H      -0.896230     -6.879688      6.818827
  H       0.007488     -6.974202     10.278357
  H      -1.743316     -3.706364     11.307051
  H      -3.077582     -3.280731      9.446762
  H      -4.720643     -2.981779      7.797761
  N      -1.933901     -2.976375      4.626342
  N      -1.146773     -1.979822      4.567127
  H      -1.220213     -1.284152      3.813474
  H      -0.382111     -1.879715      5.239817
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355431842401
  N      -2.624712     -3.105298      2.130490
  C      -1.565053     -3.938164      1.531133
  C      -1.488531     -5.285767      2.216556
  N      -2.836248     -5.609990      2.731719
  C      -3.833502     -5.714071      1.617067
  C      -5.223010     -5.630887      2.200408
  N      -5.197691     -4.650671      3.291010
  Mo     -3.441395     -3.895937      4.054096
  N      -2.733936     -5.465470      5.405696
  C      -2.180847     -6.685888      4.807628
  C      -2.845508     -6.890892      3.483850
  H      -2.375680     -7.560289      5.447578
  H      -1.085443     -6.604585      4.699006
  H      -3.891492     -7.181953      3.634334
  H      -2.348373     -7.669448      2.883960
  H      -5.925634     -5.350733      1.403739
  H      -5.570646     -6.599866      2.603991
  H      -3.690249     -4.871391      0.937561
  H      -3.659130     -6.655320      1.072018
  H      -0.586179     -3.436854      1.599974
  H      -1.773369     -4.078391      0.459002
  H      -0.797101     -5.267282      3.066087
  H      -1.155232     -6.066235      1.512095
  C      -2.792754     -1.911360      1.538816
  C      -2.033901     -1.525981      0.379225
  C      -2.217771     -0.330169     -0.278471
  C      -1.418657     -0.128443     -1.534035
  O      -0.325268     -0.643640     -1.696172
  C      -3.186415      0.621426      0.178117
  C      -3.346051      1.956945     -0.406714
  O      -2.596251      2.453917     -1.236996
  C      -3.925965      0.291705      1.297236
  C      -3.746009     -0.921646      1.998476
  C      -4.499578     -1.088819      3.169691
  O      -4.454394     -2.070458      3.966914
  C      -6.475855     -4.152752      3.612759
  C      -7.028758     -4.491360      4.853976
  C      -8.284994     -4.037633      5.268183
  C      -8.684028     -4.411391      6.651175
  O      -9.564275     -3.878471      7.302037
  C      -9.057316     -3.222896      4.406328
  C     -10.436895     -2.740630      4.716743
  O     -10.967277     -1.848327      4.074293
  C      -8.517724     -2.895016      3.162919
  C      -7.253821     -3.333212      2.743905
  C      -6.810921     -2.832829      1.424828
  O      -5.740971     -3.063934      0.879512
  C      -2.373216     -5.253448      6.689112
  C      -1.387976     -6.061258      7.341828
  C      -0.970772     -5.832675      8.637338
  C       0.056244     -6.781075      9.187164
  O       0.865055     -7.344847      8.470009
  C      -1.560977     -4.795414      9.426509
  C      -1.087997     -4.433770     10.769941
  O      -0.054996     -4.844339     11.280346
  C      -2.580831     -4.055417      8.856818
  C      -2.981627     -4.237367      7.516086
  C      -4.106182     -3.521655      7.058953
  O      -4.510781     -3.484838      5.865912
  H      -1.282439     -2.187255     -0.044365
  H      -1.901547      0.478971     -2.325649
  H      -4.222717      2.527473     -0.011902
  H      -4.657828      1.006329      1.685484
  H      -5.204461     -0.288687      3.449903
  H      -6.449895     -5.134399      5.518536
  H      -8.065307     -5.235577      7.086532
  H     -10.965356     -3.250194      5.546715
  H      -9.115764     -2.268026      2.495693
  H      -7.563712     -2.169479      0.934316
  H      -0.896116     -6.877947      6.818145
  H       0.007056     -6.974317     10.277646
  H      -1.748061     -3.711328     11.310032
  H      -3.079380     -3.281263      9.447610
  H      -4.721194     -2.980449      7.798046
  N      -1.932141     -2.976448      4.625626
  N      -1.142950     -1.981489      4.567805
  H      -1.212006     -1.287353      3.812369
  H      -0.379796     -1.882448      5.242376
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355431720172
  N      -2.627489     -3.107063      2.131542
  C      -1.568466     -3.939175      1.530006
  C      -1.489231     -5.286376      2.215719
  N      -2.835773     -5.612197      2.732818
  C      -3.834445     -5.717469      1.619711
  C      -5.223137     -5.635740      2.204870
  N      -5.197785     -4.653786      3.293979
  Mo     -3.441200     -3.898929      4.056064
  N      -2.730093     -5.467192      5.406845
  C      -2.175908     -6.686747      4.807912
  C      -2.842165     -6.892950      3.485060
  H      -2.368489     -7.561421      5.448151
  H      -1.080778     -6.603710      4.697781
  H      -3.887479     -7.185864      3.636850
  H      -2.344497     -7.670793      2.884664
  H      -5.927512     -5.358018      1.408963
  H      -5.568537     -6.604609      2.610737
  H      -3.693441     -4.874394      0.940223
  H      -3.659659     -6.658410      1.074278
  H      -0.589775     -3.437198      1.596699
  H      -1.778919     -4.079543      0.458287
  H      -0.796701     -5.266513      3.064318
  H      -1.155755     -6.066651      1.511119
  C      -2.796282     -1.912499      1.541430
  C      -2.039236     -1.526044      0.381076
  C      -2.224073     -0.329673     -0.275278
  C      -1.427160     -0.127074     -1.531961
  O      -0.333803     -0.641666     -1.695853
  C      -3.191740      0.621707      0.183744
  C      -3.352074      1.957687     -0.399693
  O      -2.604527      2.454640     -1.231992
  C      -3.929671      0.290947      1.303608
  C      -3.749022     -0.923223      2.003265
  C      -4.501963     -1.091712      3.174661
  O      -4.457054     -2.074430      3.970516
  C      -6.475450     -4.152533      3.611989
  C      -7.031713     -4.486702      4.852884
  C      -8.287793     -4.028874      5.263023
  C      -8.691169     -4.397832      6.646006
  O      -9.571611     -3.860844      7.293241
  C      -9.056338     -3.214611      4.397258
  C     -10.435498     -2.728355      4.703399
  O     -10.962525     -1.836906      4.057016
  C      -8.513553     -2.891509      3.154022
  C      -7.249785     -3.333884      2.738995
  C      -6.803068     -2.839126      1.419018
  O      -5.732751     -3.074833      0.876312
  C      -2.369144     -5.255383      6.690251
  C      -1.381854     -6.061462      7.341948
  C      -0.964671     -5.833020      8.637508
  C       0.064691     -6.779630      9.185954
  O       0.873896     -7.341553      8.467802
  C      -1.556893     -4.797760      9.427811
  C      -1.084511     -4.436379     10.771504
  O      -0.050124     -4.844548     11.281032
  C      -2.578495     -4.059440      8.858991
  C      -2.979200     -4.241141      7.518192
  C      -4.104911     -3.526918      7.061660
  O      -4.509380     -3.489783      5.868629
  H      -1.288662     -2.187116     -0.044364
  H      -1.911212      0.480977     -2.322376
  H      -4.228157      2.527834     -0.003019
  H      -4.660861      1.005287      1.693632
  H      -5.206732     -0.291933      3.456227
  H      -6.456013     -5.129245      5.520626
  H      -8.075228     -5.221995      7.085319
  H     -10.967891     -3.236021      5.531985
  H      -9.108648     -2.265213      2.483539
  H      -7.553510     -2.176039      0.924552
  H      -0.888272     -6.876569      6.817432
  H       0.016310     -6.974130     10.276237
  H      -1.745770     -3.715429     11.312097
  H      -3.078483     -3.286803      9.450526
  H      -4.720877     -2.987104      7.800971
  N      -1.933780     -2.976223      4.627277
  N      -1.145369     -1.980625      4.568644
  H      -1.209643     -1.291842      3.807941
  H      -0.383992     -1.879042      5.244868
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668088-g5oB/orca E -6368.355433247893
  N      -2.627646     -3.107281      2.131241
  C      -1.569145     -3.939819      1.529370
  C      -1.489494     -5.286573      2.215759
  N      -2.836077     -5.612719      2.732632
  C      -3.834677     -5.718315      1.619499
  C      -5.223448     -5.636508      2.204568
  N      -5.198179     -4.654399      3.293507
  Mo     -3.441795     -3.899247      4.055639
  N      -2.730033     -5.466958      5.406516
  C      -2.175876     -6.686685      4.807899
  C      -2.842287     -6.893264      3.485188
  H      -2.368406     -7.561138      5.448460
  H      -1.080763     -6.603745      4.697599
  H      -3.887546     -7.186216      3.637215
  H      -2.344656     -7.671264      2.884956
  H      -5.927793     -5.358957      1.408548
  H      -5.568807     -6.605306      2.610615
  H      -3.693825     -4.875333      0.939854
  H      -3.659812     -6.659317      1.074198
  H      -0.590370     -3.437887      1.594977
  H      -1.780470     -4.080851      0.457900
  H      -0.797352     -5.265971      3.064657
  H      -1.155305     -6.066993      1.511653
  C      -2.796147     -1.912721      1.541021
  C      -2.039367     -1.526805      0.380274
  C      -2.223063     -0.329919     -0.275411
  C      -1.426774     -0.127727     -1.532570
  O      -0.333372     -0.642100     -1.696809
  C      -3.189324      0.622440      0.184561
  C      -3.347629      1.958943     -0.398186
  O      -2.598307      2.455469     -1.229171
  C      -3.927428      0.291967      1.304367
  C      -3.748004     -0.922814      2.003336
  C      -4.501572     -1.091483      3.174312
  O      -4.458180     -2.075002      3.969259
  C      -6.475844     -4.153418      3.611957
  C      -7.031858     -4.487998      4.852839
  C      -8.287896     -4.030361      5.263338
  C      -8.690999     -4.399560      6.646326
  O      -9.571233     -3.862519      7.293808
  C      -9.056638     -3.215886      4.398001
  C     -10.435797     -2.729862      4.704534
  O     -10.961655     -1.835743      4.060901
  C      -8.514049     -2.892283      3.154797
  C      -7.250357     -3.334501      2.739403
  C      -6.803690     -2.839214      1.419624
  O      -5.733546     -3.075113      0.876658
  C      -2.369117     -5.254882      6.689905
  C      -1.381533     -6.060598      7.341578
  C      -0.964558     -5.832103      8.637196
  C       0.065275     -6.778238      9.185621
  O       0.874837     -7.339627      8.467446
  C      -1.557344     -4.797197      9.427536
  C      -1.085390     -4.435715     10.771382
  O      -0.051662     -4.844535     11.281703
  C      -2.579130     -4.059187      8.858671
  C      -2.979613     -4.240867      7.517801
  C      -4.105402     -3.526829      7.061183
  O      -4.509698     -3.489571      5.868075
  H      -1.289965     -2.188703     -0.045950
  H      -1.911095      0.480500     -2.322707
  H      -4.222248      2.530765     -0.000740
  H      -4.657796      1.006876      1.694897
  H      -5.205711     -0.291246      3.456148
  H      -6.455903     -5.130666      5.520250
  H      -8.075261     -5.224039      7.085328
  H     -10.967344     -3.236621      5.534234
  H      -9.109277     -2.265712      2.484686
  H      -7.553985     -2.175668      0.925547
  H      -0.887536     -6.875411      6.816983
  H       0.017575     -6.972162     10.276035
  H      -1.747763     -3.716076     11.312374
  H      -3.079471     -3.286799      9.450242
  H      -4.721562     -2.987200      7.800462
  N      -1.934560     -2.975567      4.626576
  N      -1.148521     -1.978196      4.566649
  H      -1.215531     -1.289676      3.805910
  H      -0.386699     -1.874440      5.242035
