93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.261802464345
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  N      -1.958376      2.386935      1.899856
  H      -2.271368      2.736823      0.994215
  H      -1.023748      1.981899      1.954494
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.292149848175
  N      -2.750849      1.032038      5.690368
  Mo     -3.906227      2.550140      4.684832
  N      -5.291013      2.756756      6.353290
  C      -4.983958      3.653870      7.457925
  C      -4.026793      2.973321      8.464888
  N      -2.732382      2.703711      7.879470
  C      -2.139964      1.397731      8.026558
  C      -1.691208      0.845867      6.650005
  C      -1.807266      3.811951      7.828941
  C      -1.392690      4.136825      6.371065
  N      -2.529834      4.013057      5.492243
  H      -0.789638      1.369662      6.305084
  H      -1.455649     -0.225040      6.747897
  H      -1.265410      1.416746      8.700296
  H      -2.883639      0.709607      8.445303
  H      -0.991610      5.160327      6.327475
  H      -0.611995      3.444155      6.029295
  H      -2.289313      4.700725      8.255654
  H      -0.897226      3.600463      8.414239
  H      -5.903682      3.938003      7.993013
  H      -4.519136      4.568125      7.069777
  H      -4.487590      2.028997      8.778848
  H      -3.945486      3.624765      9.353007
  C      -4.179645     -4.154255      7.794452
  C      -5.597743     -3.727487      7.381661
  C      -5.655415     -3.389847      5.914777
  C      -5.859483     -4.385587      4.954451
  C      -5.881288     -4.076874      3.595798
  C      -5.673474     -2.769772      3.172158
  C      -5.439181     -1.765327      4.116043
  C      -5.214490     -0.370501      3.648482
  O      -5.749911      0.066645      2.621815
  N      -4.372175      0.428716      4.378405
  C      -3.406128      0.016878      5.191412
  C      -5.454345     -2.081514      5.480943
  C      -0.682991      8.294503      0.306532
  C      -0.792396      8.360532      1.838573
  C      -2.226170      8.233531      2.283819
  C      -3.059253      9.355288      2.348590
  C      -4.402242      9.231637      2.696955
  C      -4.937957      7.982766      2.992431
  C      -4.114075      6.854056      2.958069
  C      -4.709475      5.510063      3.235152
  O      -5.687716      5.116502      2.591309
  N      -4.138507      4.716218      4.194867
  C      -3.070376      5.055921      4.937552
  C      -2.766845      6.985163      2.597194
  C     -10.723426     -3.499999      6.724004
  C      -9.282866     -3.509357      6.188119
  C      -9.092911     -2.459923      5.123070
  C      -9.490224     -2.707154      3.804482
  C      -9.388474     -1.720207      2.827247
  C      -8.891190     -0.464857      3.154590
  C      -8.460850     -0.209610      4.459008
  C      -7.917447      1.136567      4.793510
  O      -8.366471      2.164735      4.236200
  N      -6.883918      1.172701      5.649638
  C      -6.484733      2.196928      6.376179
  C      -8.567590     -1.205812      5.433146
  H      -3.861046     -5.030564      7.219321
  H      -3.463959     -3.343213      7.609600
  H      -4.151362     -4.407221      8.860347
  H      -6.297917     -4.544142      7.597735
  H      -5.899127     -2.851010      7.970266
  H      -6.019750     -5.413491      5.277527
  H      -6.063095     -4.858355      2.860956
  H      -5.689925     -2.504079      2.118002
  H      -3.124410     -1.033924      5.344249
  H      -5.354523     -1.278365      6.209873
  H       0.362788      8.388763     -0.006950
  H      -1.073255      7.339534     -0.065216
  H      -1.260515      9.102506     -0.155634
  H      -0.196545      7.549185      2.277159
  H      -0.383840      9.317270      2.188279
  H      -2.650124     10.337030      2.113908
  H      -5.040104     10.112314      2.734424
  H      -5.987777      7.867061      3.254108
  H      -2.700368      6.083144      5.054653
  H      -2.141219      6.093919      2.529868
  H     -11.435477     -3.697362      5.915136
  H     -10.963274     -2.522221      7.157388
  H     -10.850635     -4.266032      7.497610
  H      -9.060885     -4.499091      5.767416
  H      -8.586511     -3.320985      7.015513
  H      -9.887154     -3.687279      3.541479
  H      -9.701464     -1.926700      1.805410
  H      -8.806312      0.322811      2.409153
  H      -7.203857      2.564599      7.135297
  H      -8.238216     -0.984909      6.448561
  N      -2.757433      2.439233      3.000597
  N      -2.056740      2.371605      1.967902
  H      -2.402649      2.726338      1.065945
  H      -1.114280      1.960234      1.988217
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.315378604557
  N      -2.724157      1.043762      5.713706
  Mo     -3.878344      2.553242      4.706830
  N      -5.259981      2.763973      6.337021
  C      -4.965823      3.660566      7.454700
  C      -4.026225      2.976111      8.476976
  N      -2.721373      2.703985      7.912505
  C      -2.127960      1.397693      8.058299
  C      -1.667540      0.860478      6.679902
  C      -1.790459      3.808324      7.867571
  C      -1.364563      4.122786      6.411997
  N      -2.499683      4.006825      5.526285
  H      -0.761900      1.386526      6.345107
  H      -1.432072     -0.213863      6.767036
  H      -1.257640      1.411856      8.742093
  H      -2.875376      0.704084      8.467362
  H      -0.960043      5.146608      6.362976
  H      -0.581603      3.427986      6.075392
  H      -2.272596      4.702922      8.288239
  H      -0.885004      3.596006      8.464629
  H      -5.895793      3.944773      7.972691
  H      -4.494739      4.577377      7.078644
  H      -4.490573      2.028910      8.784475
  H      -3.960889      3.628053      9.368895
  C      -4.156864     -4.160689      7.781699
  C      -5.578075     -3.731125      7.375258
  C      -5.649647     -3.388262      5.907705
  C      -5.868630     -4.377676      4.937558
  C      -5.902630     -4.055858      3.576355
  C      -5.690494     -2.742869      3.157987
  C      -5.440311     -1.745764      4.110594
  C      -5.210721     -0.347775      3.643575
  O      -5.736289      0.105648      2.631340
  N      -4.346322      0.442259      4.395542
  C      -3.381827      0.020096      5.206961
  C      -5.445971     -2.074791      5.477821
  C      -0.683151      8.259840      0.280572
  C      -0.804498      8.346653      1.812899
  C      -2.239206      8.214110      2.261919
  C      -3.086910      9.331476      2.313069
  C      -4.434101      9.198916      2.665243
  C      -4.960790      7.945590      2.977432
  C      -4.122704      6.821626      2.955993
  C      -4.709585      5.474639      3.246909
  O      -5.679506      5.056690      2.622217
  N      -4.113540      4.697424      4.229243
  C      -3.043991      5.055257      4.968057
  C      -2.771944      6.962131      2.593875
  C     -10.697846     -3.508413      6.726611
  C      -9.266517     -3.500476      6.161168
  C      -9.095509     -2.446777      5.093509
  C      -9.509538     -2.690366      3.774237
  C      -9.423630     -1.694693      2.795493
  C      -8.926210     -0.433973      3.121276
  C      -8.478474     -0.182894      4.425700
  C      -7.931288      1.163848      4.761779
  O      -8.385533      2.190768      4.220850
  N      -6.873879      1.194377      5.617636
  C      -6.476472      2.202748      6.352048
  C      -8.569230     -1.187076      5.400045
  H      -3.837798     -5.039997      7.203034
  H      -3.436857     -3.347335      7.593102
  H      -4.118214     -4.416726      8.850997
  H      -6.283002     -4.547372      7.596344
  H      -5.876303     -2.853067      7.969590
  H      -6.032363     -5.411643      5.254832
  H      -6.097560     -4.834202      2.835438
  H      -5.718017     -2.469148      2.102338
  H      -3.104110     -1.031953      5.359538
  H      -5.335719     -1.278530      6.217411
  H       0.366793      8.358911     -0.032574
  H      -1.064012      7.293363     -0.083788
  H      -1.266084      9.058316     -0.201009
  H      -0.201260      7.545614      2.268592
  H      -0.403299      9.313587      2.153800
  H      -2.685630     10.318143      2.064947
  H      -5.081420     10.078176      2.691758
  H      -6.013336      7.824695      3.240457
  H      -2.678311      6.085036      5.081573
  H      -2.133046      6.074907      2.537729
  H     -11.428516     -3.710849      5.929784
  H     -10.942410     -2.531848      7.170454
  H     -10.806949     -4.280518      7.503260
  H      -9.040460     -4.490495      5.733574
  H      -8.553797     -3.309948      6.978768
  H      -9.907272     -3.675466      3.511920
  H      -9.749857     -1.901421      1.773648
  H      -8.853390      0.358181      2.375349
  H      -7.187276      2.583715      7.111346
  H      -8.226047     -0.970498      6.415920
  N      -2.827906      2.452206      3.107561
  N      -2.147884      2.385352      2.055534
  H      -2.513464      2.745095      1.160668
  H      -1.203962      1.971794      2.052811
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.327538645076
  N      -2.696695      1.047320      5.742942
  Mo     -3.847064      2.549149      4.731953
  N      -5.234878      2.769994      6.327669
  C      -4.953741      3.663813      7.455894
  C      -4.030214      2.977420      8.491316
  N      -2.714942      2.704527      7.948780
  C      -2.121085      1.396508      8.093957
  C      -1.645544      0.868806      6.717319
  C      -1.780411      3.808270      7.905211
  C      -1.338912      4.111368      6.452012
  N      -2.469158      3.998858      5.558649
  H      -0.736457      1.395641      6.393538
  H      -1.408907     -0.206594      6.796356
  H      -1.257834      1.406609      8.788364
  H      -2.872251      0.699667      8.492473
  H      -0.931610      5.134564      6.394894
  H      -0.553269      3.415278      6.124758
  H      -2.264502      4.707205      8.316261
  H      -0.881485      3.599400      8.514974
  H      -5.892857      3.949476      7.956847
  H      -4.476507      4.582379      7.091984
  H      -4.496355      2.028600      8.793019
  H      -3.981029      3.629666      9.385223
  C      -4.118348     -4.174578      7.775037
  C      -5.539500     -3.732842      7.383705
  C      -5.629382     -3.383555      5.918527
  C      -5.874123     -4.364231      4.944197
  C      -5.928840     -4.031836      3.585337
  C      -5.711086     -2.717490      3.171297
  C      -5.433648     -1.729496      4.127072
  C      -5.200289     -0.331790      3.657473
  O      -5.721137      0.137755      2.657793
  N      -4.317635      0.448181      4.423194
  C      -3.354923      0.019094      5.230782
  C      -5.419794     -2.068655      5.492363
  C      -0.701665      8.201730      0.256057
  C      -0.830028      8.313331      1.785767
  C      -2.262620      8.173984      2.239511
  C      -3.123926      9.282788      2.274893
  C      -4.470407      9.140776      2.631047
  C      -4.984340      7.886162      2.961996
  C      -4.132661      6.770906      2.955538
  C      -4.707264      5.422100      3.262006
  O      -5.671706      4.974989      2.658934
  N      -4.086300      4.669548      4.262776
  C      -3.017031      5.046669      4.993786
  C      -2.782869      6.921384      2.592469
  C     -10.635125     -3.524339      6.687602
  C      -9.221120     -3.481051      6.083101
  C      -9.087222     -2.404992      5.032546
  C      -9.526183     -2.625987      3.716465
  C      -9.470565     -1.608943      2.755692
  C      -8.980360     -0.348283      3.095996
  C      -8.507166     -0.119441      4.396428
  C      -7.961210      1.223908      4.748098
  O      -8.422559      2.257530      4.240953
  N      -6.875593      1.236339      5.586683
  C      -6.470609      2.219034      6.337117
  C      -8.567203     -1.144562      5.352044
  H      -3.809095     -5.055806      7.191844
  H      -3.392206     -3.366770      7.580500
  H      -4.066929     -4.434051      8.843953
  H      -6.251413     -4.542158      7.612476
  H      -5.825795     -2.854211      7.984633
  H      -6.044268     -5.399495      5.256855
  H      -6.146412     -4.804128      2.843259
  H      -5.759917     -2.436847      2.117652
  H      -3.082220     -1.033740      5.385875
  H      -5.291549     -1.280745      6.238794
  H       0.348388      8.306465     -0.058089
  H      -1.071254      7.224909     -0.095402
  H      -1.291149      8.985592     -0.243710
  H      -0.218237      7.527561      2.258488
  H      -0.437949      9.289553      2.113428
  H      -2.733546     10.270892      2.011749
  H      -5.126350     10.014840      2.645165
  H      -6.036436      7.759181      3.226354
  H      -2.656947      6.078998      5.100407
  H      -2.131367      6.041722      2.549512
  H     -11.387140     -3.722374      5.908117
  H     -10.884980     -2.561202      7.159563
  H     -10.713480     -4.314120      7.451489
  H      -8.989111     -4.459768      5.630692
  H      -8.487612     -3.298685      6.885327
  H      -9.918282     -3.611082      3.442241
  H      -9.815398     -1.801170      1.736354
  H      -8.930605      0.458845      2.363611
  H      -7.169288      2.619642      7.097614
  H      -8.202804     -0.947199      6.365213
  N      -2.903577      2.454066      3.208667
  N      -2.254329      2.384094      2.125806
  H      -2.648292      2.746300      1.247496
  H      -1.315212      1.968502      2.093597
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.333079996254
  N      -2.663269      1.041794      5.779052
  Mo     -3.800072      2.538442      4.753514
  N      -5.226727      2.776905      6.310921
  C      -4.961415      3.665555      7.447937
  C      -4.057635      2.980153      8.500773
  N      -2.727400      2.707074      7.993702
  C      -2.138536      1.394784      8.140648
  C      -1.630929      0.871230      6.774242
  C      -1.791834      3.812668      7.947982
  C      -1.316085      4.097398      6.500658
  N      -2.429727      3.987107      5.587536
  H      -0.716253      1.399282      6.471174
  H      -1.390958     -0.203401      6.852884
  H      -1.292004      1.398492      8.855060
  H      -2.899334      0.697878      8.519305
  H      -0.900925      5.117087      6.436527
  H      -0.527260      3.395440      6.196975
  H      -2.283249      4.716935      8.337011
  H      -0.906706      3.614309      8.580523
  H      -5.909531      3.955291      7.929372
  H      -4.476421      4.585277      7.097311
  H      -4.527373      2.031410      8.795612
  H      -4.030211      3.633237      9.394934
  C      -4.083613     -4.207795      7.757641
  C      -5.503813     -3.753673      7.383043
  C      -5.607883     -3.388986      5.923293
  C      -5.882661     -4.355075      4.943847
  C      -5.958563     -4.007599      3.591611
  C      -5.727921     -2.693646      3.187720
  C      -5.415184     -1.721077      4.147459
  C      -5.168178     -0.325343      3.681654
  O      -5.678507      0.156090      2.682107
  N      -4.279281      0.444731      4.453759
  C      -3.316645      0.013788      5.258558
  C      -5.386052     -2.073501      5.507494
  C      -0.719538      8.158475      0.247737
  C      -0.853501      8.300390      1.773024
  C      -2.282593      8.146697      2.230095
  C      -3.161239      9.240812      2.246049
  C      -4.504234      9.083459      2.603283
  C      -4.998626      7.827096      2.952046
  C      -4.129683      6.726375      2.963541
  C      -4.684689      5.373300      3.281313
  O      -5.648604      4.902338      2.695109
  N      -4.045029      4.642184      4.286957
  C      -2.974405      5.029823      5.009491
  C      -2.782338      6.893206      2.604872
  C     -10.550953     -3.517242      6.678515
  C      -9.160143     -3.445803      6.028191
  C      -9.071713     -2.355857      4.988659
  C      -9.545457     -2.565717      3.684306
  C      -9.531530     -1.536722      2.736983
  C      -9.051372     -0.273922      3.079707
  C      -8.540798     -0.056340      4.366543
  C      -7.996411      1.287083      4.718478
  O      -8.477910      2.325981      4.245218
  N      -6.881374      1.291278      5.519340
  C      -6.473151      2.248616      6.296400
  C      -8.556717     -1.094267      5.307905
  H      -3.784051     -5.085215      7.165111
  H      -3.354011     -3.404375      7.563329
  H      -4.022954     -4.476536      8.822822
  H      -6.220505     -4.557405      7.613843
  H      -5.779882     -2.880249      7.995303
  H      -6.064877     -5.389579      5.248479
  H      -6.204442     -4.767740      2.847199
  H      -5.800449     -2.400514      2.139560
  H      -3.050982     -1.039739      5.420036
  H      -5.237563     -1.297148      6.261136
  H       0.328162      8.274571     -0.067024
  H      -1.071246      7.169218     -0.084408
  H      -1.320562      8.920238     -0.270541
  H      -0.228236      7.537985      2.264807
  H      -0.476703      9.287931      2.082414
  H      -2.786714     10.229923      1.968206
  H      -5.172551      9.947030      2.603520
  H      -6.048871      7.687981      3.214232
  H      -2.617913      6.063852      5.110188
  H      -2.115307      6.025566      2.579541
  H     -11.326368     -3.715906      5.923504
  H     -10.799349     -2.565121      7.171504
  H     -10.593487     -4.317252      7.433263
  H      -8.926925     -4.415112      5.558161
  H      -8.402173     -3.266821      6.806914
  H      -9.931476     -3.551695      3.408680
  H      -9.902451     -1.721745      1.726436
  H      -9.034546      0.542523      2.356925
  H      -7.173433      2.665370      7.047124
  H      -8.161949     -0.907164      6.310579
  N      -2.934965      2.440584      3.208272
  N      -2.338632      2.364258      2.086959
  H      -2.776644      2.725639      1.233856
  H      -1.408682      1.942814      2.012675
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.337718679086
  N      -2.633145      1.040426      5.805993
  Mo     -3.749206      2.537239      4.768674
  N      -5.223847      2.787816      6.281281
  C      -4.977017      3.672374      7.424673
  C      -4.096578      2.985035      8.495250
  N      -2.752033      2.708927      8.029966
  C      -2.171743      1.392012      8.177684
  C      -1.625567      0.872308      6.825417
  C      -1.814389      3.812744      7.992803
  C      -1.298325      4.086455      6.557624
  N      -2.391898      3.981061      5.622059
  H      -0.702945      1.399040      6.548903
  H      -1.385081     -0.202165      6.904847
  H      -1.346479      1.387121      8.915953
  H      -2.945371      0.696923      8.531267
  H      -0.875436      5.103138      6.495591
  H      -0.505266      3.381374      6.277394
  H      -2.314213      4.720009      8.361778
  H      -0.947102      3.620272      8.650752
  H      -5.933528      3.967003      7.886035
  H      -4.482904      4.593265      7.088377
  H      -4.572556      2.037138      8.780925
  H      -4.091762      3.638032      9.389589
  C      -4.080465     -4.239372      7.699165
  C      -5.498404     -3.787052      7.320421
  C      -5.594425     -3.395795      5.867709
  C      -5.870377     -4.342429      4.871398
  C      -5.945625     -3.970598      3.527667
  C      -5.707742     -2.652238      3.148419
  C      -5.387376     -1.699368      4.124443
  C      -5.123475     -0.302895      3.676016
  O      -5.611883      0.194570      2.671634
  N      -4.236801      0.451522      4.464642
  C      -3.280336      0.016057      5.270659
  C      -5.365661     -2.074449      5.476688
  C      -0.720810      8.134046      0.258079
  C      -0.866693      8.305648      1.777513
  C      -2.293979      8.134918      2.230942
  C      -3.191663      9.211837      2.223685
  C      -4.532253      9.036286      2.575371
  C      -5.005999      7.777677      2.939370
  C      -4.117760      6.694176      2.973910
  C      -4.649915      5.336530      3.302901
  O      -5.606914      4.837261      2.725898
  N      -3.998075      4.627522      4.313551
  C      -2.933174      5.021571      5.037752
  C      -2.772309      6.880026      2.624086
  C     -10.532564     -3.447877      6.755345
  C      -9.148371     -3.397743      6.092766
  C      -9.061510     -2.334079      5.027905
  C      -9.544847     -2.572728      3.733643
  C      -9.539915     -1.565757      2.765576
  C      -9.062761     -0.295038      3.077846
  C      -8.538448     -0.049907      4.352629
  C      -7.998416      1.303181      4.672191
  O      -8.494850      2.333726      4.197715
  N      -6.863135      1.325705      5.442218
  C      -6.473676      2.273449      6.236995
  C      -8.540133     -1.067970      5.313544
  H      -3.769549     -5.104142      7.095445
  H      -3.353982     -3.429957      7.524659
  H      -4.026591     -4.525362      8.759179
  H      -6.214178     -4.595468      7.534093
  H      -5.785194     -2.927391      7.946394
  H      -6.058397     -5.380195      5.157061
  H      -6.196508     -4.715359      2.770817
  H      -5.783267     -2.339729      2.106821
  H      -3.023281     -1.039337      5.434641
  H      -5.216764     -1.314647      6.246016
  H       0.325385      8.263186     -0.053163
  H      -1.051779      7.132507     -0.055566
  H      -1.332150      8.872212     -0.280263
  H      -0.229129      7.568359      2.290357
  H      -0.508028      9.304423      2.070175
  H      -2.833720     10.202210      1.932651
  H      -5.214641      9.887465      2.558679
  H      -6.055007      7.623839      3.194899
  H      -2.581093      6.056981      5.140124
  H      -2.088556      6.026257      2.617887
  H     -11.315307     -3.660906      6.013055
  H     -10.774097     -2.484516      7.227778
  H     -10.572481     -4.229163      7.528277
  H      -8.920091     -4.378715      5.646979
  H      -8.382904     -3.207477      6.859737
  H      -9.933162     -3.563395      3.483212
  H      -9.919416     -1.773514      1.763548
  H      -9.057769      0.506374      2.338686
  H      -7.185666      2.701191      6.970092
  H      -8.135990     -0.860451      6.307469
  N      -2.947718      2.444245      3.182904
  N      -2.413888      2.361428      2.024211
  H      -2.899875      2.724184      1.201156
  H      -1.492978      1.936576      1.907071
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.341344728001
  N      -2.606145      1.037611      5.840201
  Mo     -3.707007      2.534695      4.799244
  N      -5.215592      2.801213      6.273664
  C      -4.974976      3.681630      7.419911
  C      -4.111521      2.991156      8.501430
  N      -2.758917      2.711793      8.067461
  C      -2.187714      1.391823      8.215211
  C      -1.615959      0.870602      6.875412
  C      -1.820143      3.813120      8.033760
  C      -1.274750      4.076624      6.608180
  N      -2.354528      3.973854      5.658093
  H      -0.687655      1.394135      6.615163
  H      -1.374848     -0.203180      6.959878
  H      -1.378387      1.379979      8.970463
  H      -2.972155      0.700812      8.551613
  H      -0.843755      5.090116      6.548240
  H      -0.480475      3.367524      6.345688
  H      -2.326476      4.723071      8.385751
  H      -0.966489      3.626724      8.710809
  H      -5.934148      3.984268      7.870595
  H      -4.472289      4.601544      7.092743
  H      -4.593015      2.044688      8.781774
  H      -4.121257      3.645011      9.394927
  C      -4.060933     -4.264359      7.672639
  C      -5.480024     -3.807311      7.309072
  C      -5.587200     -3.396063      5.863156
  C      -5.882634     -4.327822      4.859259
  C      -5.967543     -3.939822      3.521357
  C      -5.718366     -2.620394      3.155698
  C      -5.378892     -1.681755      4.139442
  C      -5.097263     -0.287198      3.700369
  O      -5.570530      0.221576      2.693557
  N      -4.209396      0.454020      4.498069
  C      -3.254044      0.015464      5.299048
  C      -5.350140     -2.072077      5.486120
  C      -0.735660      8.073132      0.255292
  C      -0.889345      8.289115      1.766944
  C      -2.314929      8.109041      2.219845
  C      -3.229449      9.170324      2.182403
  C      -4.568432      8.981600      2.531608
  C      -5.023919      7.724347      2.920932
  C      -4.118173      6.657199      2.986003
  C      -4.626410      5.298726      3.338983
  O      -5.576834      4.768537      2.776694
  N      -3.958684      4.615355      4.353014
  C      -2.895445      5.014167      5.072331
  C      -2.774469      6.856827      2.640627
  C     -10.461383     -3.437649      6.738844
  C      -9.091801     -3.372645      6.050660
  C      -9.032299     -2.298790      4.995232
  C      -9.542858     -2.527584      3.710178
  C      -9.570663     -1.510042      2.754806
  C      -9.099737     -0.238437      3.071602
  C      -8.546372     -0.003222      4.335335
  C      -8.018292      1.353303      4.659343
  O      -8.542192      2.383644      4.217297
  N      -6.851765      1.381809      5.381062
  C      -6.472541      2.308093      6.202009
  C      -8.512895     -1.032567      5.282604
  H      -3.752877     -5.120642      7.056307
  H      -3.335416     -3.453814      7.504452
  H      -4.000277     -4.564049      8.727896
  H      -6.194332     -4.617490      7.518452
  H      -5.763953     -2.957458      7.949446
  H      -6.077229     -5.366530      5.134787
  H      -6.232821     -4.673054      2.758915
  H      -5.799712     -2.295429      2.118800
  H      -3.005287     -1.042059      5.464387
  H      -5.187069     -1.324833      6.264509
  H       0.308864      8.208929     -0.056726
  H      -1.050095      7.057682     -0.028370
  H      -1.356168      8.783996     -0.307845
  H      -0.241436      7.579742      2.305182
  H      -0.545821      9.300596      2.032019
  H      -2.886265     10.158715      1.869714
  H      -5.263371      9.821159      2.492337
  H      -6.071629      7.559157      3.172789
  H      -2.544593      6.050424      5.172944
  H      -2.076481      6.015505      2.657685
  H     -11.257215     -3.648695      6.010751
  H     -10.700412     -2.481012      7.224921
  H     -10.481547     -4.226095      7.504411
  H      -8.863948     -4.348195      5.593130
  H      -8.312522     -3.186685      6.804363
  H      -9.928503     -3.518138      3.457757
  H      -9.971862     -1.710194      1.760188
  H      -9.123638      0.572373      2.343385
  H      -7.192319      2.745360      6.920849
  H      -8.086750     -0.833991      6.268756
  N      -2.979014      2.443965      3.176584
  N      -2.526387      2.347333      1.982678
  H      -3.068708      2.707978      1.195407
  H      -1.616395      1.917764      1.815704
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.344334697505
  N      -2.574187      1.038842      5.853111
  Mo     -3.658195      2.539541      4.811288
  N      -5.206315      2.805595      6.238936
  C      -4.983890      3.680413      7.391679
  C      -4.142962      2.985192      8.488071
  N      -2.779397      2.706946      8.091612
  C      -2.214858      1.384449      8.237301
  C      -1.608977      0.868803      6.910648
  C      -1.841699      3.808542      8.075511
  C      -1.260399      4.072510      6.664618
  N      -2.319904      3.974013      5.692271
  H      -0.674656      1.393084      6.674657
  H      -1.366134     -0.204333      6.998848
  H      -1.426175      1.363672      9.014193
  H      -3.010097      0.693583      8.548076
  H      -0.823879      5.084397      6.617965
  H      -0.461819      3.362190      6.419697
  H      -2.358875      4.718071      8.412887
  H      -1.005300      3.626219      8.775256
  H      -5.949864      3.984318      7.827267
  H      -4.475343      4.602451      7.079325
  H      -4.630430      2.037937      8.755430
  H      -4.175094      3.636491      9.383295
  C      -4.066282     -4.287074      7.614112
  C      -5.481242     -3.827838      7.238531
  C      -5.572488     -3.398063      5.797031
  C      -5.868399     -4.315520      4.780149
  C      -5.946886     -3.909666      3.446802
  C      -5.687408     -2.587310      3.099363
  C      -5.341741     -1.663723      4.095945
  C      -5.040905     -0.268818      3.672992
  O      -5.487534      0.249669      2.658950
  N      -4.165467      0.460823      4.494484
  C      -3.215373      0.018430      5.295857
  C      -5.323237     -2.070853      5.437863
  C      -0.725945      8.044698      0.277956
  C      -0.896491      8.304641      1.780567
  C      -2.323104      8.112210      2.224589
  C      -3.256174      9.155646      2.154207
  C      -4.596106      8.949563      2.491709
  C      -5.033956      7.691740      2.899571
  C      -4.109299      6.643153      2.997947
  C      -4.592425      5.281150      3.365319
  O      -5.531146      4.723509      2.807743
  N      -3.915636      4.618190      4.384117
  C      -2.859805      5.018527      5.110387
  C      -2.764800      6.860863      2.666571
  C     -10.472791     -3.356726      6.833658
  C      -9.102477     -3.329492      6.144879
  C      -9.031419     -2.290715      5.055671
  C      -9.545000     -2.556225      3.778721
  C      -9.570250     -1.567780      2.793064
  C      -9.097981     -0.287736      3.072665
  C      -8.537774     -0.017728      4.326505
  C      -8.011767      1.348861      4.610419
  O      -8.560162      2.366654      4.170882
  N      -6.821173      1.402485      5.294908
  C      -6.466446      2.322184      6.131725
  C      -8.501097     -1.020129      5.302529
  H      -3.748372     -5.135286      6.991407
  H      -3.339500     -3.473723      7.465239
  H      -4.018491     -4.599621      8.666426
  H      -6.197693     -4.640843      7.429704
  H      -5.775249     -2.987190      7.886892
  H      -6.072101     -5.356067      5.042302
  H      -6.216370     -4.630929      2.674325
  H      -5.767156     -2.247250      2.067097
  H      -2.970598     -1.041115      5.455928
  H      -5.159848     -1.335836      6.227941
  H       0.318926      8.188142     -0.029957
  H      -1.021639      7.015498      0.023839
  H      -1.353281      8.727015     -0.312518
  H      -0.241143      7.623824      2.346321
  H      -0.571545      9.328908      2.019257
  H      -2.927360     10.143566      1.824567
  H      -5.305234      9.775770      2.427516
  H      -6.081975      7.511646      3.140158
  H      -2.513005      6.055468      5.219903
  H      -2.051750      6.033108      2.707684
  H     -11.271142     -3.581818      6.112360
  H     -10.701506     -2.382403      7.288836
  H     -10.502349     -4.120198      7.624046
  H      -8.884521     -4.322086      5.720192
  H      -8.320700     -3.130023      6.892774
  H      -9.936379     -3.552049      3.557237
  H      -9.974573     -1.796083      1.805673
  H      -9.125505      0.502704      2.322347
  H      -7.202608      2.763500      6.830245
  H      -8.070473     -0.795427      6.281196
  N      -2.986214      2.463933      3.167679
  N      -2.608625      2.360964      1.948779
  H      -3.201369      2.718719      1.197090
  H      -1.706912      1.934336      1.735389
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.346974669682
  N      -2.547412      1.035269      5.876788
  Mo     -3.624322      2.539269      4.842659
  N      -5.194118      2.811164      6.235831
  C      -4.975900      3.679067      7.393109
  C      -4.147103      2.979417      8.496345
  N      -2.777324      2.702892      8.121332
  C      -2.217278      1.378743      8.264309
  C      -1.594969      0.863835      6.945222
  C      -1.840864      3.805614      8.110840
  C      -1.238345      4.066440      6.707745
  N      -2.286561      3.971052      5.722987
  H      -0.658102      1.388337      6.719308
  H      -1.350098     -0.208133      7.040023
  H      -1.439609      1.351695      9.052312
  H      -3.018694      0.688831      8.561543
  H      -0.795068      5.075598      6.669229
  H      -0.440256      3.351609      6.474362
  H      -2.364734      4.715830      8.436344
  H      -1.014603      3.628905      8.824268
  H      -5.943436      3.985977      7.823928
  H      -4.463392      4.601728      7.089217
  H      -4.638428      2.031942      8.755951
  H      -4.192113      3.628962      9.392580
  C      -4.048748     -4.301037      7.614732
  C      -5.465983     -3.838830      7.250942
  C      -5.567368     -3.400351      5.812708
  C      -5.884352     -4.310109      4.795216
  C      -5.971692     -3.897349      3.463846
  C      -5.699762     -2.576560      3.119573
  C      -5.334034     -1.660425      4.116547
  C      -5.017283     -0.267966      3.695936
  O      -5.449328      0.249595      2.675049
  N      -4.146506      0.457957      4.525359
  C      -3.191053      0.014758      5.317759
  C      -5.307652     -2.073992      5.456800
  C      -0.744044      7.972794      0.272922
  C      -0.917131      8.291244      1.764283
  C      -2.342277      8.097928      2.212536
  C      -3.288128      9.127263      2.110262
  C      -4.627463      8.912900      2.447589
  C      -5.051835      7.660106      2.884653
  C      -4.114026      6.626541      3.015415
  C      -4.575945      5.265686      3.407701
  O      -5.511187      4.686428      2.863584
  N      -3.885304      4.621855      4.426268
  C      -2.827435      5.020531      5.147647
  C      -2.770038      6.853336      2.686528
  C     -10.399146     -3.363559      6.792304
  C      -9.042579     -3.312923      6.077592
  C      -9.004032     -2.255476      5.004757
  C      -9.545796     -2.503775      3.735596
  C      -9.604988     -1.498026      2.768477
  C      -9.139065     -0.218051      3.060390
  C      -8.550384      0.034905      4.305122
  C      -8.033758      1.402151      4.602151
  O      -8.613261      2.419765      4.205973
  N      -6.809936      1.457606      5.230985
  C      -6.461718      2.351005      6.097292
  C      -8.478304     -0.984798      5.261407
  H      -3.735257     -5.145538      6.984655
  H      -3.322050     -3.487366      7.466837
  H      -3.995163     -4.620273      8.664888
  H      -6.180966     -4.653350      7.441454
  H      -5.756235     -3.002957      7.907279
  H      -6.096017     -5.349640      5.055385
  H      -6.256738     -4.612067      2.690812
  H      -5.784733     -2.230701      2.089603
  H      -2.948856     -1.046264      5.472646
  H      -5.128778     -1.345192      6.249293
  H       0.299291      8.114066     -0.041572
  H      -1.030086      6.930902      0.062007
  H      -1.378795      8.624156     -0.344112
  H      -0.254558      7.640306      2.356270
  H      -0.603367      9.327393      1.963346
  H      -2.970709     10.110123      1.755081
  H      -5.346510      9.728275      2.358978
  H      -6.098945      7.471745      3.123104
  H      -2.478977      6.056780      5.259595
  H      -2.047262      6.035621      2.750622
  H     -11.209274     -3.584079      6.082745
  H     -10.627281     -2.398627      7.267463
  H     -10.406487     -4.140086      7.570525
  H      -8.823899     -4.296748      5.632888
  H      -8.248168     -3.118148      6.813593
  H      -9.932747     -3.499509      3.505835
  H     -10.030401     -1.712714      1.786868
  H      -9.194930      0.586225      2.326447
  H      -7.206791      2.797251      6.782118
  H      -8.023715     -0.774783      6.232598
  N      -3.017312      2.469448      3.169973
  N      -2.731221      2.354655      1.929296
  H      -3.379984      2.705174      1.221333
  H      -1.843710      1.930426      1.658225
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.349224115480
  N      -2.517919      1.034076      5.879430
  Mo     -3.590767      2.542864      4.856408
  N      -5.182332      2.805034      6.212199
  C      -4.979017      3.665951      7.376875
  C      -4.162960      2.962841      8.487622
  N      -2.785610      2.692703      8.134255
  C      -2.225718      1.368069      8.273960
  C      -1.581935      0.860418      6.962137
  C      -1.852732      3.798893      8.138766
  C      -1.226132      4.063648      6.746662
  N      -2.259047      3.973489      5.744889
  H      -0.643600      1.388948      6.751556
  H      -1.333813     -0.210362      7.060449
  H      -1.460993      1.334591      9.074558
  H      -3.031354      0.675315      8.553273
  H      -0.779106      5.071479      6.722011
  H      -0.426662      3.346759      6.524228
  H      -2.386056      4.707162      8.454819
  H      -1.038419      3.626167      8.867055
  H      -5.952072      3.967848      7.799235
  H      -4.467000      4.592889      7.084778
  H      -4.655288      2.012550      8.735137
  H      -4.225209      3.607633      9.386441
  C      -4.049604     -4.311811      7.601256
  C      -5.463866     -3.847471      7.226984
  C      -5.554352     -3.404869      5.789069
  C      -5.877978     -4.309450      4.768784
  C      -5.961030     -3.892060      3.438058
  C      -5.677552     -2.572636      3.097535
  C      -5.303043     -1.662130      4.096727
  C      -4.971639     -0.271427      3.678718
  O      -5.381986      0.241366      2.647018
  N      -4.117815      0.456442      4.526206
  C      -3.158759      0.013066      5.313504
  C      -5.281166     -2.080000      5.436474
  C      -0.745154      7.929670      0.290309
  C      -0.925864      8.301273      1.769245
  C      -2.350947      8.105723      2.217077
  C      -3.308036      9.121594      2.086841
  C      -4.648002      8.897706      2.418001
  C      -5.061856      7.648119      2.874246
  C      -4.112731      6.628733      3.033851
  C      -4.558066      5.266850      3.438688
  O      -5.488273      4.673952      2.898791
  N      -3.859104      4.633600      4.457079
  C      -2.802153      5.029446      5.180402
  C      -2.767917      6.865977      2.713641
  C     -10.390765     -3.310413      6.833095
  C      -9.037599     -3.279950      6.109493
  C      -8.999666     -2.239270      5.020037
  C      -9.551641     -2.504086      3.758288
  C      -9.615887     -1.511577      2.777291
  C      -9.147470     -0.227706      3.048926
  C      -8.547305      0.040652      4.285395
  C      -8.032407      1.412933      4.562807
  O      -8.639154      2.423226      4.192620
  N      -6.784149      1.480800      5.149523
  C      -6.452382      2.356266      6.039218
  C      -8.466476     -0.967098      5.254169
  H      -3.731900     -5.154917      6.970995
  H      -3.320775     -3.498271      7.462110
  H      -4.005459     -4.634307      8.651165
  H      -6.180791     -4.662612      7.408450
  H      -5.759475     -3.013744      7.884004
  H      -6.099469     -5.347869      5.026413
  H      -6.252886     -4.601882      2.662689
  H      -5.760710     -2.222203      2.068753
  H      -2.913896     -1.048786      5.458502
  H      -5.096850     -1.355071      6.231610
  H       0.297906      8.068492     -0.027132
  H      -1.022077      6.877707      0.119019
  H      -1.384690      8.551886     -0.351787
  H      -0.258593      7.678267      2.385788
  H      -0.624166      9.347325      1.932267
  H      -2.999807     10.100950      1.713471
  H      -5.375937      9.702856      2.307814
  H      -6.109115      7.450643      3.105631
  H      -2.455116      6.065099      5.302080
  H      -2.036764      6.057382      2.797492
  H     -11.206462     -3.536224      6.131259
  H     -10.609268     -2.336379      7.294559
  H     -10.398597     -4.075059      7.623379
  H      -8.828464     -4.272171      5.678776
  H      -8.237504     -3.078668      6.837651
  H      -9.942915     -3.502217      3.545550
  H     -10.049105     -1.738700      1.801645
  H      -9.211126      0.567734      2.305781
  H      -7.211046      2.801279      6.708903
  H      -8.001813     -0.745903      6.218357
  N      -3.032549      2.487349      3.168641
  N      -2.825182      2.372466      1.913493
  H      -3.524962      2.708973      1.248023
  H      -1.949804      1.961841      1.586751
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.351167184119
  N      -2.490827      1.030785      5.875292
  Mo     -3.567717      2.544399      4.869609
  N      -5.172008      2.793908      6.195848
  C      -4.979887      3.647221      7.368120
  C      -4.169276      2.941286      8.480443
  N      -2.786940      2.679957      8.137498
  C      -2.223624      1.356136      8.274599
  C      -1.565208      0.856159      6.967040
  C      -1.858885      3.790791      8.154260
  C      -1.214552      4.059819      6.770942
  N      -2.235574      3.975560      5.755801
  H      -0.627510      1.389795      6.766829
  H      -1.313339     -0.213501      7.067175
  H      -1.467160      1.318714      9.082963
  H      -3.030234      0.659414      8.541310
  H      -0.764569      5.066458      6.758043
  H      -0.415037      3.340750      6.556077
  H      -2.400954      4.696435      8.463271
  H      -1.053385      3.622317      8.893415
  H      -5.957249      3.941461      7.786102
  H      -4.471527      4.579185      7.085065
  H      -4.658931      1.986989      8.717853
  H      -4.243321      3.580017      9.382709
  C      -4.051882     -4.308899      7.617755
  C      -5.464375     -3.844733      7.235116
  C      -5.548608     -3.406631      5.795227
  C      -5.881700     -4.311631      4.778128
  C      -5.960302     -3.898131      3.445717
  C      -5.663928     -2.582814      3.100423
  C      -5.281031     -1.671969      4.096137
  C      -4.937897     -0.285175      3.671991
  O      -5.329841      0.216028      2.628084
  N      -4.100765      0.451091      4.531651
  C      -3.132710      0.009124      5.309469
  C      -5.261962     -2.085950      5.437594
  C      -0.753463      7.882727      0.301818
  C      -0.933707      8.303814      1.768368
  C      -2.357434      8.111830      2.222240
  C      -3.320010      9.119938      2.073939
  C      -4.659908      8.892919      2.404683
  C      -5.068352      7.647540      2.876751
  C      -4.113596      6.636511      3.055781
  C      -4.550565      5.275056      3.470253
  O      -5.482764      4.678678      2.936588
  N      -3.843434      4.645304      4.484872
  C      -2.783178      5.037255      5.204468
  C      -2.768602      6.877701      2.737848
  C     -10.364272     -3.284321      6.835406
  C      -9.016709     -3.257058      6.100115
  C      -8.988519     -2.220835      5.005854
  C      -9.552699     -2.490354      3.750374
  C      -9.627936     -1.500966      2.766737
  C      -9.159589     -0.215065      3.029904
  C      -8.547630      0.057883      4.259883
  C      -8.038588      1.433683      4.532809
  O      -8.668890      2.438884      4.193349
  N      -6.767598      1.508409      5.077208
  C      -6.444827      2.360271      5.992197
  C      -8.453799     -0.947405      5.230382
  H      -3.732423     -5.154277      6.991188
  H      -3.321662     -3.496220      7.479991
  H      -4.013522     -4.628442      8.668972
  H      -6.182106     -4.659798      7.414473
  H      -5.763068     -3.009205      7.888609
  H      -6.113182     -5.347118      5.039533
  H      -6.258984     -4.607772      2.672527
  H      -5.742687     -2.234982      2.070268
  H      -2.882357     -1.052884      5.443554
  H      -5.069839     -1.359966      6.230132
  H       0.288584      8.014392     -0.022400
  H      -1.027474      6.824248      0.168452
  H      -1.397159      8.480275     -0.359518
  H      -0.262130      7.704573      2.403645
  H      -0.638998      9.356723      1.895783
  H      -3.016929     10.095191      1.685383
  H      -5.392349      9.692147      2.280334
  H      -6.115500      7.446232      3.106036
  H      -2.436442      6.071956      5.334371
  H      -2.033710      6.073856      2.834524
  H     -11.185604     -3.512737      6.140816
  H     -10.578249     -2.308037      7.294584
  H     -10.365408     -4.045887      7.628896
  H      -8.811941     -4.251129      5.671486
  H      -8.210715     -3.051603      6.820523
  H      -9.944809     -3.489836      3.544744
  H     -10.070119     -1.731565      1.795759
  H      -9.234691      0.578629      2.285760
  H      -7.212071      2.801176      6.654138
  H      -7.977912     -0.723511      6.188632
  N      -3.055020      2.501241      3.167469
  N      -2.925492      2.394308      1.901764
  H      -3.676318      2.710238      1.283201
  H      -2.065835      2.002695      1.515201
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.352856257276
  N      -2.463871      1.027321      5.861847
  Mo     -3.551244      2.544599      4.876619
  N      -5.165503      2.775451      6.177740
  C      -4.985580      3.621896      7.357646
  C      -4.175074      2.914751      8.467834
  N      -2.789127      2.665194      8.127919
  C      -2.218324      1.343945      8.264551
  C      -1.546174      0.853124      6.960685
  C      -1.867680      3.782069      8.157996
  C      -1.207323      4.056957      6.783786
  N      -2.217197      3.978226      5.756561
  H      -0.610474      1.393280      6.769940
  H      -1.289372     -0.215321      7.060405
  H      -1.468740      1.306046      9.079243
  H      -3.023318      0.641448      8.520787
  H      -0.756476      5.063249      6.781752
  H      -0.406841      3.337452      6.575049
  H      -2.419493      4.683807      8.461147
  H      -1.070388      3.618083      8.907040
  H      -5.967566      3.904927      7.772333
  H      -4.484214      4.560212      7.082283
  H      -4.658315      1.955054      8.696387
  H      -4.257851      3.546235      9.374357
  C      -4.054983     -4.299865      7.645603
  C      -5.464179     -3.836264      7.249800
  C      -5.538522     -3.408125      5.806324
  C      -5.877736     -4.317016      4.794651
  C      -5.949210     -3.912184      3.459313
  C      -5.641879     -2.601701      3.105805
  C      -5.254825     -1.686823      4.096178
  C      -4.904682     -0.304336      3.662371
  O      -5.280288      0.183150      2.606452
  N      -4.086478      0.444243      4.532161
  C      -3.107589      0.005120      5.299063
  C      -5.239282     -2.092712      5.440214
  C      -0.762404      7.845668      0.314907
  C      -0.937459      8.303639      1.771488
  C      -2.359264      8.118213      2.233898
  C      -3.322082      9.124886      2.079378
  C      -4.661687      8.899712      2.412832
  C      -5.069645      7.657499      2.892931
  C      -4.114309      6.648362      3.079839
  C      -4.551143      5.287893      3.498154
  O      -5.489753      4.696335      2.970274
  N      -3.836979      4.654705      4.506089
  C      -2.772101      5.043784      5.219315
  C      -2.769541      6.888187      2.760059
  C     -10.352782     -3.246850      6.842875
  C      -9.009444     -3.231142      6.099084
  C      -8.984521     -2.205255      4.994915
  C      -9.556728     -2.484205      3.745224
  C      -9.635203     -1.503318      2.753507
  C      -9.163280     -0.215875      3.002767
  C      -8.544312      0.066402      4.227122
  C      -8.038546      1.445605      4.491407
  O      -8.687596      2.446480      4.180248
  N      -6.752457      1.526120      5.006594
  C      -6.438897      2.353542      5.946434
  C      -8.445576     -0.931109      5.205154
  H      -3.733223     -5.150120      7.026887
  H      -3.322552     -3.489335      7.507492
  H      -4.024760     -4.612290      8.699212
  H      -6.183927     -4.649636      7.428603
  H      -5.766712     -2.996124      7.895557
  H      -6.118780     -5.348674      5.062513
  H      -6.251635     -4.624605      2.690113
  H      -5.714178     -2.260417      2.073025
  H      -2.849164     -1.056348      5.421979
  H      -5.041250     -1.362901      6.227811
  H       0.278411      7.968709     -0.016422
  H      -1.037791      6.784216      0.209571
  H      -1.408834      8.426781     -0.358318
  H      -0.262292      7.721156      2.418423
  H      -0.645668      9.360219      1.870845
  H      -3.019990     10.097121      1.682555
  H      -5.394519      9.697803      2.283387
  H      -6.116688      7.456803      3.123230
  H      -2.427329      6.078025      5.357445
  H      -2.034879      6.084727      2.861191
  H     -11.178918     -3.478407      6.155086
  H     -10.560044     -2.265600      7.294481
  H     -10.351552     -4.001294      7.643090
  H      -8.811374     -4.229731      5.678063
  H      -8.198366     -3.020820      6.812243
  H      -9.952310     -3.484508      3.550555
  H     -10.083124     -1.741183      1.786907
  H      -9.243809      0.571760      2.252711
  H      -7.213407      2.786111      6.604933
  H      -7.962468     -0.700588      6.158246
  N      -3.076709      2.515023      3.163006
  N      -3.018346      2.426887      1.890653
  H      -3.817282      2.715254      1.321085
  H      -2.175927      2.060889      1.445713
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.354361735052
  N      -2.439805      1.023614      5.845889
  Mo     -3.541754      2.544070      4.883012
  N      -5.162640      2.756976      6.164800
  C      -4.991533      3.597893      7.351263
  C      -4.176376      2.890368      8.455679
  N      -2.789107      2.651962      8.109889
  C      -2.209636      1.333979      8.249785
  C      -1.526799      0.850468      6.949220
  C      -1.873437      3.774266      8.151889
  C      -1.199262      4.053181      6.786030
  N      -2.200300      3.979880      5.749402
  H      -0.593157      1.395979      6.765328
  H      -1.265837     -0.217092      7.047467
  H      -1.465241      1.299007      9.069292
  H      -3.011862      0.625985      8.499347
  H      -0.747474      5.059060      6.792064
  H      -0.398133      3.333347      6.582162
  H      -2.433872      4.672574      8.449236
  H      -1.083746      3.614453      8.909923
  H      -5.976872      3.869938      7.764908
  H      -4.498020      4.542114      7.080614
  H      -4.651731      1.925423      8.678394
  H      -4.261991      3.514748      9.366804
  C      -4.068591     -4.282021      7.685966
  C      -5.475148     -3.826879      7.271538
  C      -5.536155     -3.410015      5.824107
  C      -5.872030     -4.324985      4.816801
  C      -5.930489     -3.930584      3.477926
  C      -5.615795     -2.624056      3.116849
  C      -5.234673     -1.702507      4.103439
  C      -4.881254     -0.323707      3.660129
  O      -5.240104      0.149505      2.592207
  N      -4.080605      0.438049      4.537159
  C      -3.089378      0.001674      5.290921
  C      -5.228626     -2.098824      5.450268
  C      -0.779164      7.811202      0.315079
  C      -0.938720      8.295462      1.765006
  C      -2.356328      8.120863      2.244319
  C      -3.313964      9.133352      2.097752
  C      -4.651970      8.916707      2.442759
  C      -5.063555      7.677326      2.926367
  C      -4.112899      6.662483      3.107037
  C      -4.558040      5.304414      3.526408
  O      -5.510056      4.726294      3.008406
  N      -3.836530      4.661339      4.524041
  C      -2.764194      5.047778      5.226282
  C      -2.769605      6.893965      2.775801
  C     -10.340479     -3.220128      6.837159
  C      -8.998904     -3.210743      6.090158
  C      -8.975683     -2.193418      4.978002
  C      -9.549990     -2.480885      3.731333
  C      -9.629638     -1.507051      2.733046
  C      -9.157311     -0.217778      2.972258
  C      -8.537877      0.073280      4.194172
  C      -8.041007      1.456601      4.456370
  O      -8.703300      2.452567      4.162299
  N      -6.744361      1.544254      4.949014
  C      -6.436410      2.346781      5.911439
  C      -8.436935     -0.917608      5.178571
  H      -3.737645     -5.135834      7.077153
  H      -3.337733     -3.469889      7.549426
  H      -4.048501     -4.586309      8.742142
  H      -6.193386     -4.642055      7.448063
  H      -5.788291     -2.983227      7.907530
  H      -6.119394     -5.353580      5.090509
  H      -6.228450     -4.648106      2.711752
  H      -5.675499     -2.291455      2.080495
  H      -2.823154     -1.059043      5.403979
  H      -5.031015     -1.364001      6.233233
  H       0.259042      7.923686     -0.027772
  H      -1.060534      6.749525      0.230045
  H      -1.429390      8.383755     -0.361810
  H      -0.258164      7.723134      2.415342
  H      -0.644935      9.353245      1.841715
  H      -3.009397     10.103187      1.697058
  H      -5.380916      9.719237      2.319027
  H      -6.109920      7.482981      3.164904
  H      -2.421089      6.081692      5.370596
  H      -2.039381      6.085736      2.870608
  H     -11.168305     -3.456112      6.152983
  H     -10.545972     -2.235533      7.282181
  H     -10.337626     -3.968763      7.642729
  H      -8.802520     -4.212451      5.676003
  H      -8.185928     -2.994504      6.799242
  H      -9.946306     -3.482315      3.544315
  H     -10.078883     -1.751561      1.768737
  H      -9.241517      0.564438      2.216897
  H      -7.214322      2.767446      6.573352
  H      -7.952202     -0.680690      6.129262
  N      -3.102787      2.526355      3.160431
  N      -3.113579      2.465484      1.884930
  H      -3.957141      2.722457      1.367426
  H      -2.291706      2.127843      1.382948
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.355724493462
  N      -2.417421      1.021579      5.827210
  Mo     -3.537847      2.543147      4.886384
  N      -5.167398      2.736377      6.150274
  C      -5.005137      3.572474      7.342719
  C      -4.182440      2.865877      8.439736
  N      -2.794803      2.640379      8.083057
  C      -2.203607      1.327311      8.230573
  C      -1.508517      0.850904      6.934620
  C      -1.886347      3.769211      8.138935
  C      -1.197278      4.052634      6.782631
  N      -2.189195      3.982395      5.736997
  H      -0.577405      1.402264      6.757428
  H      -1.242079     -0.215425      7.031050
  H      -1.465344      1.299820      9.055742
  H      -3.001387      0.612523      8.474553
  H      -0.746650      5.059004      6.796029
  H      -0.393514      3.334675      6.584080
  H      -2.456895      4.663320      8.429245
  H      -1.105842      3.614334      8.907488
  H      -5.993639      3.832702      7.755904
  H      -4.520717      4.522881      7.075833
  H      -4.648049      1.895264      8.657831
  H      -4.268314      3.482781      9.355830
  C      -4.064921     -4.268346      7.718925
  C      -5.469317     -3.815260      7.295835
  C      -5.524861     -3.409754      5.845066
  C      -5.865187     -4.330152      4.844364
  C      -5.917192     -3.946637      3.502258
  C      -5.595466     -2.644627      3.131836
  C      -5.214357     -1.716759      4.112666
  C      -4.860762     -0.341807      3.659431
  O      -5.211255      0.120744      2.583992
  N      -4.077239      0.432791      4.541820
  C      -3.073769     -0.000080      5.282416
  C      -5.209244     -2.103371      5.461832
  C      -0.784994      7.772168      0.325896
  C      -0.933344      8.277743      1.769314
  C      -2.348762      8.116959      2.259461
  C      -3.297060      9.139149      2.121795
  C      -4.634645      8.935107      2.475688
  C      -5.054790      7.698813      2.959361
  C      -4.112773      6.674363      3.131747
  C      -4.571348      5.320237      3.550856
  O      -5.536557      4.757606      3.041289
  N      -3.843733      4.664427      4.536858
  C      -2.764541      5.050425      5.227089
  C      -2.770291      6.893265      2.791393
  C     -10.324361     -3.189266      6.837154
  C      -8.987988     -3.188686      6.081517
  C      -8.970203     -2.181378      4.960146
  C      -9.551138     -2.478915      3.719123
  C      -9.634267     -1.513945      2.712889
  C      -9.158979     -0.223237      2.937987
  C      -8.534796      0.078261      4.154597
  C      -8.042973      1.465206      4.409609
  O      -8.717739      2.457389      4.134961
  N      -6.741979      1.559722      4.891728
  C      -6.440018      2.335178      5.877367
  C      -8.430222     -0.904022      5.147124
  H      -3.733074     -5.127203      7.118038
  H      -3.332746     -3.458277      7.578520
  H      -4.048806     -4.564324      8.777357
  H      -6.188894     -4.628374      7.475540
  H      -5.784792     -2.966653      7.923869
  H      -6.119189     -5.354961      5.125475
  H      -6.215801     -4.669049      2.741154
  H      -5.648026     -2.321006      2.092424
  H      -2.799829     -1.059801      5.387920
  H      -5.005410     -1.363984      6.238797
  H       0.252067      7.872812     -0.023526
  H      -1.074075      6.711528      0.255896
  H      -1.434726      8.339937     -0.355319
  H      -0.251029      7.712472      2.423874
  H      -0.635201      9.335287      1.828227
  H      -2.985527     10.106493      1.720877
  H      -5.356380      9.744945      2.358702
  H      -6.101244      7.514170      3.204503
  H      -2.425191      6.084883      5.376374
  H      -2.047335      6.077875      2.879437
  H     -11.157104     -3.429462      6.160679
  H     -10.525367     -2.200836      7.275357
  H     -10.317382     -3.931083      7.648768
  H      -8.795695     -4.194135      5.674885
  H      -8.169696     -2.967235      6.782696
  H      -9.949810     -3.481165      3.542848
  H     -10.088223     -1.766453      1.753016
  H      -9.247701      0.551730      2.175780
  H      -7.220530      2.739442      6.546118
  H      -7.941107     -0.659332      6.093474
  N      -3.131604      2.538528      3.154813
  N      -3.209787      2.512962      1.880124
  H      -4.094140      2.733902      1.417365
  H      -2.410650      2.206300      1.324605
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.356562720227
  N      -2.395477      1.019805      5.814539
  Mo     -3.534655      2.543089      4.896028
  N      -5.169830      2.723186      6.148195
  C      -5.010307      3.556389      7.344359
  C      -4.178256      2.850372      8.432369
  N      -2.792916      2.632967      8.057354
  C      -2.192363      1.323950      8.215861
  C      -1.488665      0.850539      6.924263
  C      -1.888233      3.765856      8.124904
  C      -1.186661      4.050218      6.776429
  N      -2.172705      3.982763      5.725036
  H      -0.558544      1.404338      6.750859
  H      -1.219588     -0.215288      7.019503
  H      -1.459390      1.305607      9.045889
  H      -2.986569      0.604479      8.457628
  H      -0.735692      5.056455      6.794205
  H      -0.381312      3.333147      6.582017
  H      -2.465837      4.657811      8.407587
  H      -1.116830      3.614491      8.903415
  H      -5.999756      3.808569      7.759836
  H      -4.533124      4.511127      7.078180
  H      -4.636397      1.876057      8.649498
  H      -4.257557      3.461486      9.352889
  C      -4.086482     -4.248027      7.757717
  C      -5.488913     -3.813071      7.310494
  C      -5.525885     -3.414070      5.857384
  C      -5.847443     -4.339916      4.855656
  C      -5.880447     -3.962623      3.511168
  C      -5.559879     -2.660558      3.140277
  C      -5.199354     -1.726363      4.123237
  C      -4.849221     -0.351221      3.669129
  O      -5.184946      0.103290      2.585440
  N      -4.078608      0.431376      4.557033
  C      -3.063366     -0.000369      5.283228
  C      -5.210872     -2.107688      5.473586
  C      -0.810890      7.730822      0.310364
  C      -0.934948      8.253804      1.749380
  C      -2.343731      8.108652      2.263471
  C      -3.280759      9.143561      2.146557
  C      -4.614694      8.955263      2.522279
  C      -5.042252      7.722309      3.007778
  C      -4.110768      6.684885      3.160324
  C      -4.583943      5.335707      3.581516
  O      -5.566824      4.791140      3.087292
  N      -3.848267      4.665688      4.553594
  C      -2.759855      5.050781      5.228616
  C      -2.771936      6.887878      2.797383
  C     -10.321942     -3.166560      6.821110
  C      -8.982205     -3.171668      6.072167
  C      -8.958466     -2.172594      4.943448
  C      -9.531542     -2.479333      3.701060
  C      -9.609189     -1.521542      2.687645
  C      -9.136109     -0.228866      2.906343
  C      -8.521176      0.082272      4.125025
  C      -8.041708      1.473584      4.381264
  O      -8.721344      2.460345      4.100888
  N      -6.740079      1.578637      4.858571
  C      -6.441974      2.329818      5.862886
  C      -8.421642     -0.893069      5.125003
  H      -3.735410     -5.105578      7.166019
  H      -3.361332     -3.430315      7.625026
  H      -4.083379     -4.539214      8.817559
  H      -6.202366     -4.633268      7.482195
  H      -5.824535     -2.965604      7.929570
  H      -6.101092     -5.364660      5.137233
  H      -6.162658     -4.690286      2.748862
  H      -5.594683     -2.342925      2.098329
  H      -2.785193     -1.059644      5.383508
  H      -5.018988     -1.364887      6.250160
  H       0.222140      7.818891     -0.054081
  H      -1.109394      6.672149      0.254962
  H      -1.464984      8.296469     -0.368441
  H      -0.245713      7.693202      2.400767
  H      -0.630075      9.310247      1.790818
  H      -2.963265     10.108425      1.744442
  H      -5.327725      9.774803      2.420813
  H      -6.086771      7.550207      3.269584
  H      -2.422846      6.085630      5.380544
  H      -2.057889      6.063104      2.868853
  H     -11.151767     -3.411034      6.142594
  H     -10.525124     -2.175315      7.251857
  H     -10.319267     -3.902896      7.637713
  H      -8.787499     -4.179998      5.673915
  H      -8.166772     -2.945472      6.775165
  H      -9.928851     -3.482891      3.529462
  H     -10.057085     -1.781331      1.726901
  H      -9.222521      0.540075      2.137752
  H      -7.222249      2.716262      6.542256
  H      -7.939890     -0.641100      6.073198
  N      -3.167122      2.549880      3.157143
  N      -3.316292      2.560744      1.888055
  H      -4.237565      2.744227      1.484641
  H      -2.544420      2.282088      1.281677
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.357893141411
  N      -2.374562      1.017467      5.806171
  Mo     -3.529427      2.540989      4.902981
  N      -5.177056      2.710271      6.137661
  C      -5.025882      3.541007      7.337095
  C      -4.189008      2.836275      8.420318
  N      -2.805254      2.627027      8.030538
  C      -2.195027      1.322836      8.205929
  C      -1.475842      0.850691      6.923135
  C      -1.906093      3.765097      8.114831
  C      -1.185275      4.050543      6.777848
  N      -2.159613      3.982159      5.715584
  H      -0.545922      1.406861      6.757358
  H      -1.204025     -0.214178      7.020411
  H      -1.472371      1.316342      9.044929
  H      -2.986173      0.598314      8.442341
  H      -0.736114      5.057485      6.801787
  H      -0.375860      3.335822      6.592580
  H      -2.493344      4.654473      8.385177
  H      -1.149069      3.618596      8.908223
  H      -6.017900      3.785165      7.751019
  H      -4.555192      4.500048      7.073589
  H      -4.641031      1.858699      8.635238
  H      -4.264311      3.442096      9.344482
  C      -4.080608     -4.248796      7.768062
  C      -5.481934     -3.813324      7.318458
  C      -5.516252     -3.416460      5.864684
  C      -5.840504     -4.342649      4.864301
  C      -5.866967     -3.968782      3.518553
  C      -5.540505     -2.668824      3.145797
  C      -5.181923     -1.733192      4.128257
  C      -4.831399     -0.358865      3.674308
  O      -5.164421      0.094940      2.589203
  N      -4.074539      0.428749      4.569726
  C      -3.052101     -0.001805      5.286835
  C      -5.195741     -2.111837      5.479061
  C      -0.821961      7.694977      0.307335
  C      -0.932915      8.234727      1.740769
  C      -2.337553      8.100559      2.269517
  C      -3.265093      9.145460      2.168355
  C      -4.596339      8.969242      2.559191
  C      -5.030454      7.738598      3.044509
  C      -4.108144      6.690669      3.181299
  C      -4.592800      5.345626      3.603885
  O      -5.589741      4.816076      3.122067
  N      -3.851236      4.663389      4.563933
  C      -2.757202      5.048968      5.228687
  C      -2.771924      6.881384      2.802845
  C     -10.306160     -3.130015      6.829183
  C      -8.970672     -3.146624      6.073459
  C      -8.950653     -2.159766      4.933972
  C      -9.529549     -2.479263      3.697568
  C      -9.609940     -1.532586      2.673942
  C      -9.133165     -0.238597      2.876084
  C      -8.513632      0.085473      4.088885
  C      -8.035852      1.479962      4.331458
  O      -8.721645      2.462649      4.051409
  N      -6.738226      1.594328      4.814339
  C      -6.446800      2.322009      5.837023
  C      -8.412140     -0.878782      5.099558
  H      -3.729681     -5.107465      7.178059
  H      -3.354446     -3.432212      7.634812
  H      -4.078781     -4.538306      8.828291
  H      -6.196583     -4.632299      7.490528
  H      -5.818164     -2.964862      7.935758
  H      -6.099078     -5.365640      5.147497
  H      -6.148210     -4.697719      2.757228
  H      -5.568294     -2.354368      2.102728
  H      -2.772523     -1.060931      5.386845
  H      -4.999590     -1.368636      6.254188
  H       0.208844      7.773963     -0.065270
  H      -1.125422      6.637381      0.265380
  H      -1.477996      8.255973     -0.373364
  H      -0.239155      7.680970      2.393221
  H      -0.625117      9.290768      1.767165
  H      -2.942103     10.108681      1.766931
  H      -5.301975      9.796433      2.469718
  H      -6.073484      7.576294      3.318002
  H      -2.424646      6.084812      5.383878
  H      -2.065085      6.049528      2.862289
  H     -11.140383     -3.379119      6.157873
  H     -10.504719     -2.134007      7.250868
  H     -10.301359     -3.857900      7.653255
  H      -8.779923     -4.159621      5.685275
  H      -8.150708     -2.915509      6.769462
  H      -9.929497     -3.483780      3.538793
  H     -10.062192     -1.802389      1.718112
  H      -9.221867      0.521306      2.098877
  H      -7.229525      2.689349      6.523910
  H      -7.927161     -0.616998      6.043378
  N      -3.189718      2.557315      3.157089
  N      -3.397122      2.598016      1.896274
  H      -4.346283      2.737700      1.543032
  H      -2.647911      2.341242      1.252381
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.358756031039
  N      -2.355156      1.017590      5.800397
  Mo     -3.524932      2.542654      4.913468
  N      -5.180874      2.706759      6.135533
  C      -5.035246      3.536264      7.336523
  C      -4.192865      2.832361      8.414472
  N      -2.812493      2.627283      8.005667
  C      -2.195561      1.326713      8.198546
  C      -1.463986      0.852676      6.924075
  C      -1.916120      3.768739      8.104073
  C      -1.178593      4.052506      6.776730
  N      -2.143475      3.983054      5.705552
  H      -0.533179      1.408996      6.763919
  H      -1.192004     -0.211758      7.025168
  H      -1.482338      1.331154      9.045409
  H      -2.985034      0.599172      8.431317
  H      -0.729988      5.059589      6.804968
  H      -0.366708      3.338413      6.599901
  H      -2.510359      4.657209      8.361671
  H      -1.172900      3.626269      8.911083
  H      -6.028574      3.774089      7.750866
  H      -4.570358      4.498803      7.074296
  H      -4.641199      1.853071      8.629347
  H      -4.260135      3.434301      9.341555
  C      -4.088734     -4.252253      7.773126
  C      -5.489143     -3.825523      7.312380
  C      -5.512962     -3.424219      5.859533
  C      -5.825101     -4.348757      4.853824
  C      -5.838945     -3.971868      3.508494
  C      -5.513384     -2.669879      3.142183
  C      -5.169439     -1.734921      4.130591
  C      -4.823204     -0.356844      3.685228
  O      -5.149358      0.098232      2.598452
  N      -4.074957      0.431011      4.588420
  C      -3.044947     -0.000426      5.294988
  C      -5.193836     -2.117158      5.480357
  C      -0.836511      7.650887      0.301562
  C      -0.935155      8.211662      1.727671
  C      -2.335892      8.090351      2.270125
  C      -3.253670      9.144958      2.181574
  C      -4.581979      8.982031      2.588470
  C      -5.022691      7.755284      3.077729
  C      -4.109840      6.697340      3.201379
  C      -4.603445      5.357636      3.630637
  O      -5.614888      4.841299      3.165388
  N      -3.852208      4.665177      4.576726
  C      -2.750756      5.049702      5.229258
  C      -2.776526      6.874550      2.806579
  C     -10.298607     -3.099574      6.833899
  C      -8.962313     -3.125300      6.079884
  C      -8.939650     -2.149015      4.931342
  C      -9.516662     -2.479891      3.696979
  C      -9.594890     -1.542734      2.664211
  C      -9.117217     -0.247329      2.854938
  C      -8.500239      0.088218      4.066032
  C      -8.027571      1.486088      4.298801
  O      -8.713167      2.463193      3.998665
  N      -6.734495      1.611817      4.787816
  C      -6.448734      2.320670      5.824250
  C      -8.401232     -0.866607      5.086111
  H      -3.726351     -5.106538      7.183561
  H      -3.367179     -3.430144      7.648667
  H      -4.094010     -4.544978      8.832537
  H      -6.199609     -4.649968      7.475678
  H      -5.837241     -2.981570      7.929405
  H      -6.083160     -5.373311      5.132083
  H      -6.109133     -4.700400      2.742710
  H      -5.529806     -2.353606      2.099358
  H      -2.767432     -1.060059      5.396461
  H      -5.006312     -1.375555      6.259164
  H       0.192253      7.719279     -0.078908
  H      -1.145058      6.594208      0.276864
  H      -1.494194      8.205198     -0.383096
  H      -0.237568      7.665946      2.383015
  H      -0.623980      9.267047      1.736609
  H      -2.925189     10.105419      1.777833
  H      -5.280042      9.816687      2.508674
  H      -6.063973      7.603584      3.363970
  H      -2.420511      6.086089      5.386296
  H      -2.077057      6.035783      2.857227
  H     -11.132682     -3.353102      6.163941
  H     -10.496059     -2.099480      7.246516
  H     -10.296351     -3.820132      7.664508
  H      -8.772233     -4.142222      5.701520
  H      -8.142632     -2.889535      6.774759
  H      -9.917202     -3.485602      3.547095
  H     -10.045826     -1.821351      1.710235
  H      -9.204472      0.505221      2.070388
  H      -7.233430      2.670748      6.517750
  H      -7.918781     -0.596107      6.028841
  N      -3.216827      2.563898      3.161815
  N      -3.478304      2.622474      1.910960
  H      -4.448856      2.715165      1.603508
  H      -2.751273      2.382873      1.236124
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.359543883533
  N      -2.335261      1.014272      5.799184
  Mo     -3.516641      2.541991      4.925437
  N      -5.184135      2.704425      6.130118
  C      -5.048590      3.532129      7.332914
  C      -4.204149      2.828115      8.407915
  N      -2.826568      2.626210      7.982721
  C      -2.204345      1.329050      8.195952
  C      -1.456082      0.851751      6.933023
  C      -1.932952      3.770835      8.098289
  C      -1.174083      4.052139      6.783395
  N      -2.125559      3.981017      5.699769
  H      -0.523728      1.407867      6.781352
  H      -1.185179     -0.212271      7.040702
  H      -1.503925      1.344188      9.053050
  H      -2.993434      0.599047      8.422244
  H      -0.726281      5.059349      6.817382
  H      -0.359699      3.338022      6.618444
  H      -2.534649      4.658667      8.339989
  H      -1.207175      3.632391      8.921519
  H      -6.044452      3.763215      7.744871
  H      -4.588855      4.498360      7.074169
  H      -4.650482      1.847539      8.621051
  H      -4.264962      3.425946      9.337746
  C      -4.091751     -4.265370      7.769837
  C      -5.491429     -3.840270      7.305083
  C      -5.509720     -3.432565      5.853879
  C      -5.816786     -4.353380      4.843159
  C      -5.821979     -3.971945      3.498865
  C      -5.494259     -2.668687      3.139012
  C      -5.157879     -1.736723      4.132730
  C      -4.812637     -0.355423      3.696399
  O      -5.136097      0.103509      2.610484
  N      -4.071905      0.430526      4.608248
  C      -3.036667     -0.002538      5.307340
  C      -5.189385     -2.123816      5.481205
  C      -0.855925      7.619922      0.286237
  C      -0.941130      8.199037      1.705981
  C      -2.335821      8.085225      2.266364
  C      -3.246236      9.147357      2.194501
  C      -4.569703      8.994065      2.620542
  C      -5.013094      7.769835      3.113297
  C      -4.107722      6.703683      3.220742
  C      -4.607531      5.367853      3.656195
  O      -5.634493      4.865433      3.210549
  N      -3.846870      4.666043      4.588676
  C      -2.740273      5.048216      5.232525
  C      -2.778665      6.870829      2.805835
  C     -10.281403     -3.064232      6.845857
  C      -8.947923     -3.099738      6.086975
  C      -8.928125     -2.134667      4.929045
  C      -9.509897     -2.476998      3.700010
  C      -9.590169     -1.550033      2.657969
  C      -9.109226     -0.253824      2.834064
  C      -8.488129      0.093182      4.040048
  C      -8.015189      1.493398      4.256626
  O      -8.698111      2.465623      3.934640
  N      -6.728150      1.628682      4.756314
  C      -6.449584      2.320238      5.805237
  C      -8.387574     -0.851514      5.069468
  H      -3.724628     -5.116062      7.177919
  H      -3.371768     -3.440851      7.652056
  H      -4.100715     -4.562773      8.827967
  H      -6.200283     -4.667412      7.461803
  H      -5.844401     -3.000191      7.924673
  H      -6.076475     -5.378919      5.116408
  H      -6.086730     -4.698145      2.728915
  H      -5.502918     -2.349084      2.097042
  H      -2.764446     -1.063143      5.413302
  H      -5.005770     -1.385012      6.263626
  H       0.169505      7.682038     -0.104321
  H      -1.165323      6.563570      0.278271
  H      -1.519136      8.166075     -0.399667
  H      -0.236288      7.662266      2.361115
  H      -0.630315      9.254552      1.698134
  H      -2.915791     10.106302      1.788673
  H      -5.262058      9.834614      2.553227
  H      -6.051269      7.626106      3.414715
  H      -2.411927      6.084803      5.392656
  H      -2.085367      6.026309      2.843902
  H     -11.118503     -3.322440      6.181404
  H     -10.475307     -2.059751      7.249526
  H     -10.277635     -3.776800      7.683382
  H      -8.760890     -4.120706      5.717963
  H      -8.125312     -2.858814      6.776646
  H      -9.912558     -3.483559      3.561680
  H     -10.044834     -1.837475      1.708359
  H      -9.197557      0.491278      2.042536
  H      -7.238379      2.655555      6.501272
  H      -7.901971     -0.572447      6.008116
  N      -3.231803      2.563278      3.169722
  N      -3.532843      2.625119      1.927039
  H      -4.516772      2.671333      1.652771
  H      -2.821813      2.394873      1.232203
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.360352674856
  N      -2.319038      1.014175      5.791094
  Mo     -3.512788      2.545637      4.932437
  N      -5.191716      2.706799      6.119845
  C      -5.068031      3.532368      7.324562
  C      -4.220564      2.827716      8.395727
  N      -2.846115      2.629045      7.952504
  C      -2.218556      1.335329      8.186191
  C      -1.452516      0.855116      6.935643
  C      -1.955031      3.776776      8.086066
  C      -1.174433      4.055717      6.784429
  N      -2.112322      3.983138      5.688346
  H      -0.519028      1.411691      6.792992
  H      -1.182651     -0.208317      7.050852
  H      -1.531839      1.360917      9.053757
  H      -3.007278      0.602643      8.405054
  H      -0.727871      5.063177      6.824450
  H      -0.357867      3.341410      6.631469
  H      -2.563873      4.663943      8.311395
  H      -1.247752      3.641653      8.925516
  H      -6.066658      3.754911      7.734280
  H      -4.614752      4.503115      7.070308
  H      -4.664878      1.845724      8.606527
  H      -4.273797      3.420686      9.328704
  C      -4.083534     -4.285917      7.751403
  C      -5.483592     -3.859325      7.288669
  C      -5.501229     -3.442186      5.840126
  C      -5.806180     -4.357393      4.823556
  C      -5.808209     -3.968453      3.481340
  C      -5.480925     -2.662836      3.129547
  C      -5.149149     -1.735747      4.129162
  C      -4.808592     -0.349741      3.703144
  O      -5.133215      0.113637      2.619620
  N      -4.072448      0.433159      4.622377
  C      -3.031685     -0.001561      5.313800
  C      -5.182101     -2.130806      5.475601
  C      -0.851677      7.583081      0.298875
  C      -0.938637      8.184605      1.709362
  C      -2.333415      8.080371      2.271400
  C      -3.235925      9.149486      2.203319
  C      -4.558553      9.006765      2.636044
  C      -5.008841      7.786519      3.132313
  C      -4.111506      6.713153      3.235043
  C      -4.617793      5.382399      3.678380
  O      -5.657047      4.891421      3.249923
  N      -3.846142      4.672152      4.596114
  C      -2.734614      5.051382      5.231132
  C      -2.783387      6.869474      2.812927
  C     -10.260149     -3.027450      6.877508
  C      -8.932032     -3.073791      6.109343
  C      -8.919288     -2.122497      4.940073
  C      -9.509511     -2.478956      3.719096
  C      -9.595193     -1.564670      2.666085
  C      -9.110706     -0.267468      2.823137
  C      -8.481815      0.093707      4.021264
  C      -8.007830      1.496649      4.215106
  O      -8.685563      2.462321      3.863452
  N      -6.726773      1.643720      4.725005
  C      -6.454758      2.321945      5.782985
  C      -8.376436     -0.838381      5.061624
  H      -3.715094     -5.132292      7.154026
  H      -3.364397     -3.459802      7.639563
  H      -4.092913     -4.590279      8.807609
  H      -6.191299     -4.688562      7.439590
  H      -5.837780     -3.023978      7.913987
  H      -6.065678     -5.384697      5.090530
  H      -6.070181     -4.690640      2.706586
  H      -5.486921     -2.337362      2.089290
  H      -2.766583     -1.063400      5.425388
  H      -5.000838     -1.396184      6.262559
  H       0.174546      7.637731     -0.090812
  H      -1.161904      6.526876      0.307882
  H      -1.513148      8.119021     -0.396749
  H      -0.234221      7.657958      2.373320
  H      -0.627607      9.239818      1.685566
  H      -2.899778     10.105801      1.795818
  H      -5.244718      9.852715      2.571823
  H      -6.046411      7.651068      3.439838
  H      -2.407473      6.088048      5.394308
  H      -2.096347      6.019697      2.849619
  H     -11.102318     -3.292124      6.221977
  H     -10.449486     -2.017834      7.270550
  H     -10.251491     -3.730103      7.723388
  H      -8.749087     -4.099399      5.751198
  H      -8.104363     -2.825807      6.790455
  H      -9.914351     -3.486666      3.595837
  H     -10.056476     -1.863026      1.723000
  H      -9.202451      0.468777      2.023726
  H      -7.247643      2.644432      6.480417
  H      -7.884817     -0.548617      5.993927
  N      -3.247097      2.563746      3.173965
  N      -3.573300      2.616993      1.936258
  H      -4.563997      2.615031      1.683231
  H      -2.871473      2.390596      1.230534
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.361245334373
  N      -2.302192      1.009276      5.786023
  Mo     -3.505062      2.547748      4.942928
  N      -5.198617      2.709979      6.106261
  C      -5.090302      3.532379      7.313752
  C      -4.242514      2.824909      8.381946
  N      -2.870202      2.628188      7.923473
  C      -2.239243      1.337149      8.178747
  C      -1.451513      0.853864      6.943510
  C      -1.980216      3.777624      8.078523
  C      -1.173487      4.053429      6.793412
  N      -2.095007      3.981707      5.682645
  H      -0.516537      1.410625      6.812660
  H      -1.184021     -0.209088      7.067819
  H      -1.569518      1.371983      9.058803
  H      -3.028931      0.602371      8.386913
  H      -0.727074      5.060506      6.841363
  H      -0.355914      3.337561      6.654377
  H      -2.595117      4.664888      8.285805
  H      -1.295044      3.643566      8.935906
  H      -6.092577      3.746112      7.718764
  H      -4.642453      4.507716      7.066454
  H      -4.686313      1.841717      8.588021
  H      -4.288993      3.411742      9.318641
  C      -4.081634     -4.307334      7.736523
  C      -5.481320     -3.877086      7.275460
  C      -5.497538     -3.451465      5.829437
  C      -5.800500     -4.361465      4.807418
  C      -5.798571     -3.965712      3.467257
  C      -5.470331     -2.658237      3.122945
  C      -5.142407     -1.735882      4.127941
  C      -4.803995     -0.346009      3.710948
  O      -5.129252      0.120904      2.629361
  N      -4.070727      0.432741      4.637235
  C      -3.025842     -0.004630      5.322528
  C      -5.178412     -2.138153      5.472454
  C      -0.867455      7.561441      0.288164
  C      -0.943173      8.178431      1.692888
  C      -2.332199      8.081178      2.270737
  C      -3.226771      9.157769      2.218582
  C      -4.544419      9.024691      2.668996
  C      -4.997839      7.807138      3.168477
  C      -4.108597      6.725752      3.255978
  C      -4.621255      5.399196      3.706301
  O      -5.676341      4.923771      3.301358
  N      -3.838390      4.679012      4.607898
  C      -2.722512      5.052645      5.235688
  C      -2.785071      6.871966      2.814648
  C     -10.231666     -2.987028      6.908699
  C      -8.910000     -3.044288      6.129626
  C      -8.906185     -2.107955      4.948405
  C      -9.506228     -2.479477      3.736794
  C      -9.598405     -1.579171      2.672163
  C      -9.110200     -0.281228      2.808220
  C      -8.472202      0.095165      3.997278
  C      -7.995825      1.500457      4.164012
  O      -8.665476      2.458881      3.779016
  N      -6.721896      1.659355      4.687795
  C      -6.459150      2.325695      5.753950
  C      -8.360852     -0.823060      5.049144
  H      -3.713302     -5.150376      7.134340
  H      -3.361965     -3.480915      7.630309
  H      -4.092232     -4.617996      8.790907
  H      -6.189128     -4.707221      7.420913
  H      -5.835142     -3.045536      7.906011
  H      -6.060632     -5.390135      5.068551
  H      -6.058212     -4.683845      2.687911
  H      -5.473100     -2.327389      2.084328
  H      -2.771119     -1.068279      5.440548
  H      -4.999669     -1.407450      6.263656
  H       0.155748      7.611349     -0.109988
  H      -1.177405      6.505623      0.311767
  H      -1.534290      8.090042     -0.407941
  H      -0.232577      7.658766      2.355912
  H      -0.632682      9.233343      1.654723
  H      -2.888453     10.112613      1.809372
  H      -5.224452      9.876439      2.616572
  H      -6.032005      7.679348      3.490504
  H      -2.394713      6.088472      5.403828
  H      -2.105400      6.015898      2.839119
  H     -11.079485     -3.259204      6.263587
  H     -10.416419     -1.972138      7.290238
  H     -10.216258     -3.678822      7.763378
  H      -8.731310     -4.074575      5.782994
  H      -8.076584     -2.788075      6.800618
  H      -9.913259     -3.488234      3.630150
  H     -10.067290     -1.889258      1.736618
  H      -9.205867      0.445633      2.000740
  H      -7.258034      2.639288      6.448597
  H      -7.861705     -0.521930      5.973831
  N      -3.253536      2.558218      3.183845
  N      -3.589379      2.586454      1.947185
  H      -4.581809      2.539551      1.703889
  H      -2.889757      2.356059      1.240134
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.362274171244
  N      -2.282632      1.004606      5.768431
  Mo     -3.498517      2.552483      4.949107
  N      -5.205913      2.711780      6.086915
  C      -5.112893      3.529159      7.298497
  C      -4.262089      2.816873      8.360441
  N      -2.891557      2.624723      7.884992
  C      -2.254667      1.336620      8.157799
  C      -1.445023      0.854602      6.936894
  C      -2.002589      3.775998      8.062901
  C      -1.171944      4.052086      6.794460
  N      -2.079657      3.983940      5.671354
  H      -0.510629      1.414321      6.817431
  H      -1.177467     -0.207313      7.069167
  H      -1.601791      1.379923      9.049574
  H      -3.043655      0.597805      8.353964
  H      -0.726645      5.059060      6.851872
  H      -0.353573      3.335569      6.665841
  H      -2.623045      4.662544      8.255599
  H      -1.338918      3.639599      8.936142
  H      -6.118482      3.732006      7.700039
  H      -4.671371      4.509754      7.059809
  H      -4.703700      1.831337      8.559540
  H      -4.300262      3.394831      9.302388
  C      -4.068348     -4.322492      7.730594
  C      -5.467537     -3.884249      7.275021
  C      -5.486565     -3.456734      5.829773
  C      -5.792654     -4.365410      4.807266
  C      -5.792271     -3.968179      3.467827
  C      -5.463846     -2.660354      3.124393
  C      -5.134523     -1.739060      4.129621
  C      -4.800102     -0.346930      3.714094
  O      -5.132275      0.119097      2.634470
  N      -4.066324      0.429926      4.642768
  C      -3.014691     -0.008044      5.319298
  C      -5.167633     -2.143532      5.473685
  C      -0.882071      7.540504      0.294323
  C      -0.949422      8.170883      1.693783
  C      -2.335076      8.083921      2.280706
  C      -3.220063      9.168884      2.239816
  C      -4.534284      9.047224      2.703210
  C      -4.993670      7.833237      3.205646
  C      -4.113722      6.743480      3.281619
  C      -4.633057      5.421845      3.739672
  O      -5.703456      4.962299      3.360480
  N      -3.835391      4.690915      4.621019
  C      -2.714047      5.058239      5.238627
  C      -2.794015      6.878110      2.826113
  C     -10.214837     -2.944139      6.935187
  C      -8.899765     -3.014685      6.145601
  C      -8.902255     -2.092678      4.953297
  C      -9.511377     -2.477379      3.750578
  C      -9.607400     -1.590762      2.674900
  C      -9.113614     -0.293428      2.790986
  C      -8.467228      0.096533      3.971675
  C      -7.987011      1.503237      4.109768
  O      -8.643173      2.454227      3.686420
  N      -6.719784      1.672792      4.648095
  C      -6.465087      2.328208      5.720867
  C      -8.352511     -0.808202      5.034466
  H      -3.706507     -5.166641      7.126121
  H      -3.344914     -3.499552      7.623345
  H      -4.077469     -4.634561      8.784533
  H      -6.178594     -4.711347      7.421574
  H      -5.814402     -3.052044      7.908430
  H      -6.053292     -5.394066      5.067760
  H      -6.053804     -4.684823      2.687776
  H      -5.468482     -2.328141      2.086244
  H      -2.770229     -1.073549      5.441828
  H      -4.988010     -1.413665      6.265465
  H       0.139464      7.583779     -0.108619
  H      -1.194610      6.485637      0.329676
  H      -1.550657      8.064747     -0.403304
  H      -0.236957      7.654592      2.357495
  H      -0.636132      9.224391      1.644260
  H      -2.877118     10.121505      1.829381
  H      -5.206952      9.905257      2.659300
  H      -6.025248      7.713889      3.538913
  H      -2.384516      6.092774      5.412671
  H      -2.123003      6.015105      2.842788
  H     -11.068601     -3.221415      6.300281
  H     -10.392843     -1.924080      7.305882
  H     -10.193843     -3.625703      7.797815
  H      -8.727945     -4.049547      5.809595
  H      -8.060157     -2.752836      6.806493
  H      -9.921981     -3.486208      3.659749
  H     -10.083356     -1.911274      1.746502
  H      -9.210918      0.424972      1.976249
  H      -7.269011      2.637053      6.411870
  H      -7.846513     -0.496953      5.951989
  N      -3.260640      2.552527      3.190673
  N      -3.583747      2.535492      1.950279
  H      -4.571674      2.441589      1.701545
  H      -2.876132      2.293156      1.254828
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.363330233805
  N      -2.269464      0.998646      5.741281
  Mo     -3.496219      2.559961      4.949615
  N      -5.220032      2.712139      6.054259
  C      -5.141187      3.523320      7.271569
  C      -4.289894      2.804424      8.327321
  N      -2.920609      2.616088      7.838454
  C      -2.280538      1.329823      8.127344
  C      -1.446938      0.851796      6.921875
  C      -2.031552      3.767057      8.043676
  C      -1.174605      4.045414      6.794785
  N      -2.066561      3.986556      5.657961
  H      -0.512922      1.414253      6.816799
  H      -1.179575     -0.209348      7.059847
  H      -1.647041      1.379043      9.032278
  H      -3.069946      0.587487      8.308067
  H      -0.728465      5.051192      6.865112
  H      -0.356431      3.327519      6.675691
  H      -2.655911      4.653421      8.223945
  H      -1.391322      3.623925      8.932771
  H      -6.150249      3.716464      7.668145
  H      -4.703599      4.508139      7.042405
  H      -4.729860      1.816566      8.518011
  H      -4.320227      3.372587      9.274990
  C      -4.074692     -4.326146      7.729201
  C      -5.472117     -3.885695      7.270156
  C      -5.487493     -3.459547      5.824547
  C      -5.789208     -4.369867      4.802001
  C      -5.784022     -3.974329      3.462367
  C      -5.455967     -2.666353      3.118633
  C      -5.132007     -1.743151      4.123844
  C      -4.800905     -0.349911      3.706759
  O      -5.133896      0.110784      2.625111
  N      -4.067663      0.428009      4.635757
  C      -3.009380     -0.011101      5.303429
  C      -5.169055     -2.146570      5.468016
  C      -0.895374      7.531763      0.300795
  C      -0.947099      8.167063      1.698720
  C      -2.328095      8.093419      2.297982
  C      -3.199334      9.189951      2.273958
  C      -4.509510      9.082548      2.751989
  C      -4.978213      7.871838      3.253650
  C      -4.111372      6.770513      3.313092
  C      -4.643021      5.454393      3.774997
  O      -5.729856      5.016417      3.421274
  N      -3.833571      4.706725      4.633957
  C      -2.706163      5.065598      5.241586
  C      -2.796337      6.890706      2.841425
  C     -10.180485     -2.897018      6.983734
  C      -8.870976     -2.979529      6.186076
  C      -8.884546     -2.082741      4.974737
  C      -9.501008     -2.493771      3.784687
  C      -9.606035     -1.630679      2.690892
  C      -9.113338     -0.330840      2.775656
  C      -8.460047      0.085630      3.943888
  C      -7.980181      1.495565      4.042356
  O      -8.626320      2.434763      3.580758
  N      -6.720592      1.681384      4.595305
  C      -6.477289      2.329147      5.673336
  C      -8.337135     -0.795627      5.025066
  H      -3.713044     -5.171572      7.126465
  H      -3.349676     -3.504591      7.623028
  H      -4.087072     -4.637288      8.783373
  H      -6.184341     -4.711978      7.415779
  H      -5.818790     -3.052486      7.902264
  H      -6.049591     -5.398512      5.062787
  H      -6.041584     -4.691943      2.681882
  H      -5.456862     -2.335703      2.079999
  H      -2.774812     -1.078865      5.426680
  H      -4.992815     -1.415510      6.259514
  H       0.123381      7.566832     -0.109837
  H      -1.214710      6.479083      0.341322
  H      -1.565682      8.058812     -0.393020
  H      -0.232930      7.647592      2.358137
  H      -0.626544      9.218024      1.642784
  H      -2.849002     10.140565      1.865124
  H      -5.171611      9.949305      2.720740
  H      -6.006888      7.763300      3.599302
  H      -2.373280      6.097719      5.424439
  H      -2.137086      6.018523      2.845474
  H     -11.037718     -3.190703      6.361067
  H     -10.359358     -1.870013      7.334244
  H     -10.150129     -3.560281      7.860182
  H      -8.698492     -4.020590      5.870237
  H      -8.027474     -2.700756      6.835001
  H      -9.910110     -3.505130      3.718379
  H     -10.087597     -1.971960      1.772844
  H      -9.216020      0.370930      1.947249
  H      -7.286333      2.633033      6.360457
  H      -7.825227     -0.464193      5.932184
  N      -3.271673      2.552399      3.193014
  N      -3.574805      2.492699      1.949366
  H      -4.555510      2.352752      1.693092
  H      -2.856069      2.240365      1.268721
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.364501149293
  N      -2.242185      0.987501      5.704835
  Mo     -3.486201      2.561628      4.949823
  N      -5.224504      2.698371      6.021705
  C      -5.151403      3.502121      7.245950
  C      -4.295822      2.777143      8.292123
  N      -2.928080      2.596128      7.789139
  C      -2.281243      1.312608      8.087245
  C      -1.428164      0.844226      6.892861
  C      -2.040482      3.747698      8.018965
  C      -1.164212      4.033779      6.786721
  N      -2.045383      3.986941      5.640775
  H      -0.496928      1.412156      6.799026
  H      -1.156246     -0.215467      7.032222
  H      -1.663883      1.367203      9.002495
  H      -3.068205      0.564537      8.254258
  H      -0.718283      5.038672      6.870915
  H      -0.345291      3.316962      6.670852
  H      -2.668885      4.632233      8.193661
  H      -1.418736      3.595619      8.919154
  H      -6.162197      3.686399      7.641393
  H      -4.717206      4.490042      7.024228
  H      -4.731022      1.786005      8.475872
  H      -4.316684      3.335545      9.245360
  C      -4.067673     -4.313843      7.773514
  C      -5.460373     -3.863049      7.310893
  C      -5.473832     -3.455556      5.859977
  C      -5.779821     -4.377481      4.849250
  C      -5.773500     -3.999225      3.504975
  C      -5.442421     -2.696472      3.144726
  C      -5.116093     -1.761272      4.138230
  C      -4.787389     -0.372776      3.702735
  O      -5.125531      0.073487      2.616174
  N      -4.055609      0.415283      4.623405
  C      -2.987370     -0.020418      5.278645
  C      -5.151264     -2.148397      5.486698
  C      -0.945403      7.543336      0.293343
  C      -0.967601      8.172144      1.694582
  C      -2.338067      8.107165      2.318291
  C      -3.196908      9.213539      2.322445
  C      -4.498411      9.116076      2.825096
  C      -4.970182      7.905932      3.325062
  C      -4.114485      6.794640      3.357318
  C      -4.654526      5.482111      3.822407
  O      -5.758840      5.066014      3.501096
  N      -3.829534      4.715963      4.653132
  C      -2.694080      5.069225      5.245551
  C      -2.808990      6.904689      2.859054
  C     -10.200433     -2.842584      6.978391
  C      -8.889130     -2.944348      6.186726
  C      -8.892965     -2.065717      4.962114
  C      -9.506042     -2.491965      3.776045
  C      -9.602155     -1.645890      2.668655
  C      -9.103378     -0.347728      2.735317
  C      -8.453607      0.084189      3.899999
  C      -7.969779      1.494234      3.974681
  O      -8.594382      2.426345      3.472896
  N      -6.717732      1.685795      4.544727
  C      -6.482029      2.320724      5.630172
  C      -8.339725     -0.780499      4.995268
  H      -3.717013     -5.171211      7.181622
  H      -3.333442     -3.502543      7.655626
  H      -4.082141     -4.611068      8.831484
  H      -6.181630     -4.679111      7.468232
  H      -5.796619     -3.017912      7.932393
  H      -6.043624     -5.401661      5.123093
  H      -6.033300     -4.725612      2.733655
  H      -5.443231     -2.379609      2.101978
  H      -2.757074     -1.089899      5.397361
  H      -4.971444     -1.407875      6.268488
  H       0.066115      7.574234     -0.134747
  H      -1.270622      6.492693      0.332611
  H      -1.624246      8.078400     -0.385629
  H      -0.245425      7.645288      2.338991
  H      -0.640468      9.220871      1.636695
  H      -2.844058     10.164021      1.915994
  H      -5.151123      9.990177      2.814988
  H      -5.992498      7.805074      3.690740
  H      -2.359053      6.099002      5.437830
  H      -2.160227      6.025043      2.841043
  H     -11.057188     -3.140749      6.357532
  H     -10.374858     -1.809827      7.313382
  H     -10.176089     -3.493088      7.864318
  H      -8.722264     -3.990725      5.886313
  H      -8.045790     -2.661714      6.833972
  H      -9.919507     -3.502181      3.723704
  H     -10.081384     -1.999322      1.754193
  H      -9.198884      0.342161      1.896321
  H      -7.292365      2.623463      6.316082
  H      -7.830910     -0.437561      5.899574
  N      -3.283226      2.548762      3.193730
  N      -3.558018      2.445679      1.947409
  H      -4.528822      2.260231      1.681331
  H      -2.823970      2.184521      1.286726
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.365773483793
  N      -2.225168      0.980199      5.660070
  Mo     -3.483541      2.568316      4.943058
  N      -5.239525      2.684476      5.975733
  C      -5.168363      3.480098      7.208333
  C      -4.310566      2.750161      8.246477
  N      -2.943808      2.574618      7.734235
  C      -2.294435      1.291973      8.039468
  C      -1.422084      0.834675      6.856303
  C      -2.056971      3.724719      7.990434
  C      -1.159650      4.019511      6.776904
  N      -2.027465      3.989528      5.620425
  H      -0.492154      1.406236      6.776429
  H      -1.146303     -0.224318      6.993059
  H      -1.694817      1.348505      8.966031
  H      -3.080712      0.539706      8.190510
  H      -0.711364      5.022024      6.878148
  H      -0.340605      3.302786      6.664094
  H      -2.687602      4.608479      8.161078
  H      -1.454448      3.561635      8.901496
  H      -6.181008      3.656251      7.602543
  H      -4.737129      4.470458      6.993171
  H      -4.741900      1.756405      8.425080
  H      -4.323809      3.300642      9.204233
  C      -4.085075     -4.287602      7.812275
  C      -5.472831     -3.835841      7.337101
  C      -5.477977     -3.446361      5.881026
  C      -5.778629     -4.380674      4.880387
  C      -5.763585     -4.020050      3.531247
  C      -5.430476     -2.722034      3.156557
  C      -5.110484     -1.773912      4.140438
  C      -4.782573     -0.390830      3.688059
  O      -5.118216      0.040535      2.593713
  N      -4.054661      0.410420      4.598578
  C      -2.977374     -0.023911      5.240261
  C      -5.152329     -2.143872      5.492972
  C      -0.974247      7.550110      0.303583
  C      -0.970965      8.172871      1.707043
  C      -2.334080      8.121294      2.348111
  C      -3.177134      9.239410      2.374325
  C      -4.472218      9.155710      2.895884
  C      -4.952505      7.947875      3.393614
  C      -4.111576      6.824552      3.403343
  C      -4.664819      5.518110      3.871103
  O      -5.786131      5.126923      3.580589
  N      -3.828160      4.727956      4.670692
  C      -2.683664      5.075300      5.247773
  C      -2.813402      6.920751      2.885374
  C     -10.184965     -2.789597      7.005224
  C      -8.873054     -2.906804      6.217866
  C      -8.878581     -2.058426      4.971907
  C      -9.490546     -2.515639      3.796893
  C      -9.588564     -1.697978      2.668664
  C      -9.092099     -0.397635      2.702503
  C      -8.443684      0.065073      3.855785
  C      -7.961422      1.477484      3.895574
  O      -8.573810      2.396549      3.357246
  N      -6.718392      1.683129      4.480789
  C      -6.495135      2.309481      5.572764
  C      -8.328441     -0.771459      4.972981
  H      -3.735849     -5.154105      7.233054
  H      -3.346059     -3.481933      7.687681
  H      -4.105874     -4.571548      8.873759
  H      -6.198807     -4.646418      7.501218
  H      -5.809007     -2.981329      7.945656
  H      -6.044402     -5.401216      5.165655
  H      -6.018038     -4.756620      2.767902
  H      -5.423976     -2.419818      2.109550
  H      -2.748439     -1.095250      5.348370
  H      -4.973967     -1.393554      6.265807
  H       0.031782      7.573450     -0.137875
  H      -1.309082      6.502449      0.340015
  H      -1.656588      8.094894     -0.364082
  H      -0.245524      7.637608      2.340662
  H      -0.633320      9.218283      1.648085
  H      -2.816798     10.188273      1.970763
  H      -5.112657     10.038805      2.902731
  H      -5.970187      7.858069      3.774627
  H      -2.346540      6.102158      5.451490
  H      -2.176156      6.033134      2.850726
  H     -11.040492     -3.105845      6.391685
  H     -10.363913     -1.749813      7.315087
  H     -10.159351     -3.418134      7.906891
  H      -8.702349     -3.959592      5.942960
  H      -8.030471     -2.606862      6.858488
  H      -9.901708     -3.527762      3.769737
  H     -10.066927     -2.075734      1.763566
  H      -9.189196      0.269739      1.845692
  H      -7.307318      2.606606      6.258553
  H      -7.820468     -0.405520      5.868564
  N      -3.310155      2.558240      3.186673
  N      -3.567773      2.437366      1.939014
  H      -4.529260      2.205093      1.673851
  H      -2.820803      2.178569      1.292092
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.367018435511
  N      -2.199376      0.972620      5.630274
  Mo     -3.471161      2.569219      4.944071
  N      -5.246884      2.665778      5.937783
  C      -5.178597      3.452527      7.178193
  C      -4.319426      2.720616      8.211224
  N      -2.952201      2.551729      7.693680
  C      -2.301834      1.269464      8.006377
  C      -1.410144      0.821970      6.835426
  C      -2.068435      3.701614      7.973437
  C      -1.149552      4.004386      6.778614
  N      -2.000449      3.987367      5.609403
  H      -0.480841      1.396554      6.770530
  H      -1.130597     -0.236451      6.969375
  H      -1.721100      1.326913      8.944604
  H      -3.087915      0.513705      8.140857
  H      -0.700158      5.004732      6.897072
  H      -0.329301      3.288088      6.672012
  H      -2.701833      4.584570      8.137876
  H      -1.484820      3.531530      8.895357
  H      -6.193462      3.619713      7.571461
  H      -4.752832      4.446026      6.968841
  H      -4.746644      1.724326      8.386040
  H      -4.330189      3.265375      9.172065
  C      -4.091326     -4.271710      7.849128
  C      -5.473823     -3.811370      7.367900
  C      -5.474194     -3.437623      5.907437
  C      -5.776279     -4.381826      4.916941
  C      -5.754861     -4.037599      3.563077
  C      -5.415503     -2.745603      3.174273
  C      -5.096016     -1.786848      4.148430
  C      -4.764966     -0.409842      3.682018
  O      -5.094158      0.008857      2.579775
  N      -4.042011      0.404781      4.583036
  C      -2.959005     -0.028861      5.213443
  C      -5.141947     -2.140442      5.505119
  C      -1.023542      7.562001      0.289243
  C      -0.989787      8.176229      1.695580
  C      -2.340511      8.130359      2.364055
  C      -3.172015      9.256107      2.416538
  C      -4.456318      9.180986      2.965544
  C      -4.936870      7.974370      3.465658
  C      -4.107130      6.842487      3.449572
  C      -4.666002      5.541564      3.925705
  O      -5.803921      5.172268      3.672624
  N      -3.816923      4.730482      4.693098
  C      -2.664385      5.074805      5.256254
  C      -2.819705      6.929404      2.902845
  C     -10.195484     -2.722848      7.012077
  C      -8.880177     -2.863927      6.235048
  C      -8.876449     -2.044337      4.969859
  C      -9.484948     -2.527275      3.803109
  C      -9.574752     -1.735987      2.655379
  C      -9.072560     -0.437051      2.660649
  C      -8.428130      0.050645      3.805299
  C      -7.939229      1.461684      3.817184
  O      -8.533976      2.367961      3.238628
  N      -6.707396      1.676920      4.420289
  C      -6.498361      2.294671      5.519451
  C      -8.321831     -0.759742      4.943202
  H      -3.750547     -5.148009      7.279550
  H      -3.343667     -3.475447      7.715965
  H      -4.115121     -4.543939      8.913672
  H      -6.208230     -4.612649      7.540428
  H      -5.803041     -2.946803      7.966135
  H      -6.047015     -5.397976      5.213310
  H      -6.008907     -4.782967      2.808145
  H      -5.403416     -2.456743      2.123516
  H      -2.728035     -1.101225      5.309906
  H      -4.959274     -1.382014      6.269071
  H      -0.026287      7.583646     -0.172109
  H      -1.362088      6.515836      0.323959
  H      -1.716079      8.113731     -0.362163
  H      -0.254633      7.635262      2.313011
  H      -0.647154      9.220061      1.635059
  H      -2.810807     10.204333      2.012132
  H      -5.087674     10.070258      2.992370
  H      -5.946725      7.892422      3.868682
  H      -2.328868      6.099938      5.470465
  H      -2.190390      6.037115      2.847915
  H     -11.049478     -3.049831      6.401867
  H     -10.372669     -1.675597      7.297044
  H     -10.178185     -3.330212      7.928521
  H      -8.711887     -3.923462      5.985246
  H      -8.039135     -2.554265      6.873359
  H      -9.899795     -3.538292      3.797635
  H     -10.050476     -2.133452      1.757335
  H      -9.163817      0.208347      1.786472
  H      -7.314799      2.585298      6.202654
  H      -7.816784     -0.375622      5.832684
  N      -3.331622      2.565768      3.186583
  N      -3.586927      2.448902      1.937181
  H      -4.539548      2.168592      1.683221
  H      -2.829580      2.202610      1.297350
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.368159084248
  N      -2.170650      0.968963      5.603647
  Mo     -3.457345      2.570919      4.947233
  N      -5.249168      2.652898      5.908565
  C      -5.190162      3.428826      7.156371
  C      -4.328022      2.693793      8.182920
  N      -2.960015      2.533897      7.657414
  C      -2.307420      1.251475      7.976703
  C      -1.396339      0.813448      6.818186
  C      -2.080074      3.684438      7.959174
  C      -1.140906      3.994099      6.782097
  N      -1.974344      3.986190      5.599325
  H      -0.468166      1.391537      6.768711
  H      -1.114229     -0.244547      6.951054
  H      -1.745278      1.308839      8.925920
  H      -3.092869      0.492135      8.094188
  H      -0.692845      4.993077      6.916587
  H      -0.319318      3.278284      6.683259
  H      -2.716906      4.566304      8.116228
  H      -1.514723      3.509111      8.891185
  H      -6.207477      3.583727      7.548820
  H      -4.772724      4.427590      6.955977
  H      -4.750586      1.694382      8.351201
  H      -4.337217      3.230593      9.147876
  C      -4.095030     -4.256269      7.869649
  C      -5.474016     -3.786207      7.387696
  C      -5.473484     -3.424236      5.924184
  C      -5.780522     -4.375213      4.941738
  C      -5.755733     -4.043238      3.584498
  C      -5.408650     -2.756791      3.184449
  C      -5.084893     -1.791339      4.150487
  C      -4.746327     -0.419816      3.674272
  O      -5.070260     -0.009861      2.566770
  N      -4.024736      0.401892      4.570894
  C      -2.936339     -0.031658      5.190446
  C      -5.133581     -2.132433      5.510595
  C      -1.058225      7.552713      0.290730
  C      -1.009134      8.169245      1.695595
  C      -2.353065      8.130492      2.378322
  C      -3.177074      9.261306      2.440824
  C      -4.454485      9.194506      3.007296
  C      -4.935136      7.991449      3.515643
  C      -4.112831      6.854266      3.488784
  C      -4.671058      5.559058      3.978982
  O      -5.821359      5.204659      3.763239
  N      -3.806423      4.734447      4.715496
  C      -2.647308      5.075641      5.265529
  C      -2.832584      6.932441      2.923710
  C     -10.193579     -2.666033      7.021918
  C      -8.878516     -2.826273      6.247961
  C      -8.871499     -2.029229      4.968522
  C      -9.481693     -2.531124      3.810435
  C      -9.567217     -1.760506      2.648164
  C      -9.058442     -0.464042      2.629657
  C      -8.412944      0.042165      3.765462
  C      -7.914670      1.450078      3.749935
  O      -8.492325      2.342664      3.133581
  N      -6.692868      1.675445      4.368371
  C      -6.496333      2.285257      5.473364
  C      -8.311644     -0.747735      4.918587
  H      -3.764315     -5.140609      7.306353
  H      -3.339428     -3.468732      7.728092
  H      -4.118845     -4.519637      8.936521
  H      -6.216042     -4.578771      7.568355
  H      -5.793592     -2.913471      7.979417
  H      -6.057137     -5.387315      5.246817
  H      -6.012946     -4.794380      2.836267
  H      -5.393429     -2.477396      2.131106
  H      -2.703800     -1.104599      5.277235
  H      -4.944074     -1.368721      6.267650
  H      -0.065671      7.571484     -0.181008
  H      -1.398326      6.507007      0.330395
  H      -1.756022      8.104786     -0.354925
  H      -0.269636      7.627450      2.307291
  H      -0.663249      9.211770      1.629868
  H      -2.815043     10.207127      2.031252
  H      -5.079879     10.087843      3.042015
  H      -5.939581      7.916343      3.933430
  H      -2.314153      6.099698      5.488662
  H      -2.208380      6.036969      2.862039
  H     -11.048766     -3.000802      6.417403
  H     -10.367063     -1.613009      7.287664
  H     -10.179757     -3.256495      7.949564
  H      -8.714299     -3.890812      6.017159
  H      -8.036273     -2.509338      6.881365
  H      -9.900637     -3.540500      3.823016
  H     -10.044054     -2.172349      1.757123
  H      -9.145698      0.164531      1.742837
  H      -7.318793      2.570901      6.151392
  H      -7.804926     -0.350631      5.801359
  N      -3.350000      2.573019      3.190640
  N      -3.605568      2.452267      1.939949
  H      -4.545434      2.120109      1.698592
  H      -2.839315      2.220242      1.304888
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.369273643011
  N      -2.135423      0.962499      5.583084
  Mo     -3.437031      2.565107      4.951943
  N      -5.243621      2.635710      5.884129
  C      -5.198960      3.397756      7.140158
  C      -4.332935      2.660596      8.161559
  N      -2.961749      2.511752      7.631351
  C      -2.306051      1.228095      7.953844
  C      -1.376644      0.799985      6.806690
  C      -2.086478      3.664113      7.950710
  C      -1.128985      3.980487      6.789691
  N      -1.943466      3.978740      5.591912
  H      -0.449859      1.381946      6.773383
  H      -1.092084     -0.257687      6.938044
  H      -1.761810      1.283482      8.913295
  H      -3.090632      0.465336      8.053998
  H      -0.683944      4.978487      6.940231
  H      -0.305839      3.265155      6.700286
  H      -2.726830      4.544730      8.101016
  H      -1.536536      3.485829      8.891088
  H      -6.219239      3.536052      7.531709
  H      -4.793807      4.404014      6.952161
  H      -4.749948      1.657650      8.322096
  H      -4.344654      3.189488      9.130458
  C      -4.104991     -4.239253      7.891760
  C      -5.479108     -3.756005      7.408118
  C      -5.475574     -3.407738      5.941251
  C      -5.791021     -4.365469      4.967880
  C      -5.761513     -4.047446      3.607012
  C      -5.401522     -2.768654      3.194111
  C      -5.069691     -1.797023      4.150708
  C      -4.717268     -0.432895      3.665096
  O      -5.027636     -0.032875      2.549895
  N      -3.995832      0.394606      4.559549
  C      -2.904424     -0.038985      5.169496
  C      -5.122672     -2.123646      5.514990
  C      -1.103094      7.559313      0.283035
  C      -1.040554      8.170880      1.689802
  C      -2.376324      8.130273      2.388679
  C      -3.198845      9.261676      2.461412
  C      -4.468318      9.196592      3.045937
  C      -4.942229      7.995065      3.563436
  C      -4.121955      6.856779      3.526467
  C      -4.671710      5.565353      4.033138
  O      -5.833216      5.222670      3.859689
  N      -3.789995      4.730755      4.737759
  C      -2.626030      5.069315      5.276052
  C      -2.849316      6.932489      2.941704
  C     -10.203977     -2.592328      7.029049
  C      -8.888007     -2.779911      6.261871
  C      -8.871314     -2.009092      4.966771
  C      -9.483333     -2.529165      3.817226
  C      -9.557537     -1.781344      2.639027
  C      -9.034622     -0.490782      2.595113
  C      -8.388370      0.032872      3.722445
  C      -7.871162      1.433457      3.677149
  O      -8.426260      2.310722      3.018089
  N      -6.662494      1.666599      4.315337
  C      -6.483039      2.272616      5.425286
  C      -8.299616     -0.734328      4.892109
  H      -3.787027     -5.133085      7.335832
  H      -3.339298     -3.462871      7.740937
  H      -4.129761     -4.492299      8.961240
  H      -6.230984     -4.537294      7.597567
  H      -5.785888     -2.873456      7.992218
  H      -6.077648     -5.371931      5.282699
  H      -6.025005     -4.804228      2.866521
  H      -5.381958     -2.499315      2.138131
  H      -2.665182     -1.111403      5.243831
  H      -4.923211     -1.354746      6.264109
  H      -0.115878      7.582053     -0.199780
  H      -1.439897      6.512546      0.323495
  H      -1.809073      8.112102     -0.353234
  H      -0.294305      7.627398      2.291983
  H      -0.695923      9.213907      1.624231
  H      -2.841509     10.206915      2.046015
  H      -5.092392     10.090683      3.088667
  H      -5.940152      7.921959      3.997159
  H      -2.297779      6.093380      5.506793
  H      -2.225903      6.037046      2.872762
  H     -11.060309     -2.932464      6.428885
  H     -10.368789     -1.532188      7.271583
  H     -10.198897     -3.162820      7.969335
  H      -8.732655     -3.850531      6.053710
  H      -8.044930     -2.457405      6.891605
  H      -9.911716     -3.534287      3.848753
  H     -10.035419     -2.206407      1.754637
  H      -9.111565      0.118946      1.694230
  H      -7.316843      2.556226      6.090356
  H      -7.791085     -0.325339      5.768431
  N      -3.359413      2.575096      3.195028
  N      -3.616341      2.464678      1.940836
  H      -4.540421      2.081587      1.708488
  H      -2.838651      2.252807      1.311872
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.370323711367
  N      -2.102424      0.956835      5.562938
  Mo     -3.420304      2.561437      4.960148
  N      -5.237209      2.622527      5.865027
  C      -5.212365      3.371361      7.128181
  C      -4.340538      2.630559      8.140524
  N      -2.969682      2.493782      7.598764
  C      -2.309993      1.211177      7.930255
  C      -1.360380      0.791293      6.797450
  C      -2.100789      3.647411      7.940713
  C      -1.123490      3.969396      6.798711
  N      -1.918728      3.973474      5.586258
  H      -0.435644      1.376772      6.780545
  H      -1.075362     -0.265972      6.930874
  H      -1.784679      1.267850      8.899806
  H      -3.093014      0.444872      8.013802
  H      -0.682901      4.967003      6.963780
  H      -0.299060      3.254808      6.719249
  H      -2.746323      4.525741      8.082094
  H      -1.569680      3.465062      8.890785
  H      -6.235796      3.490875      7.516957
  H      -4.820063      4.385646      6.954797
  H      -4.750513      1.623341      8.291079
  H      -4.349130      3.148431      9.114944
  C      -4.110376     -4.226992      7.904921
  C      -5.480035     -3.730786      7.420971
  C      -5.475269     -3.393255      5.951790
  C      -5.800642     -4.355041      4.985330
  C      -5.768393     -4.047214      3.622397
  C      -5.396830     -2.774741      3.199947
  C      -5.056133     -1.799516      4.149399
  C      -4.692490     -0.441214      3.656320
  O      -4.994565     -0.047566      2.536811
  N      -3.970888      0.386570      4.553224
  C      -2.873343     -0.045984      5.152687
  C      -5.110521     -2.116237      5.516101
  C      -1.151801      7.547947      0.277254
  C      -1.071864      8.163126      1.681711
  C      -2.398390      8.127261      2.397916
  C      -3.216038      9.261680      2.479187
  C      -4.477060      9.202795      3.082121
  C      -4.947145      8.004770      3.610734
  C      -4.131690      6.863409      3.565410
  C      -4.677580      5.577023      4.088849
  O      -5.847723      5.247191      3.955471
  N      -3.779746      4.732659      4.762594
  C      -2.611168      5.066181      5.289185
  C      -2.867657      6.932913      2.960863
  C     -10.203741     -2.520975      7.036982
  C      -8.889616     -2.734310      6.272886
  C      -8.865593     -1.986698      4.964489
  C      -9.481974     -2.520810      3.823756
  C      -9.546810     -1.793635      2.632215
  C      -9.009309     -0.510273      2.565220
  C      -8.359774      0.027733      3.684337
  C      -7.827394      1.421432      3.608932
  O      -8.357448      2.282705      2.909585
  N      -6.631526      1.664403      4.266926
  C      -6.469544      2.263031      5.382622
  C      -8.281202     -0.719175      4.867589
  H      -3.804529     -5.128576      7.354823
  H      -3.336049     -3.460754      7.746504
  H      -4.135788     -4.471826      8.976271
  H      -6.240627     -4.501696      7.617693
  H      -5.774111     -2.840396      7.999579
  H      -6.096558     -5.356475      5.307391
  H      -6.038902     -4.806886      2.887438
  H      -5.374452     -2.512745      2.142182
  H      -2.631896     -1.118557      5.219168
  H      -4.901367     -1.344303      6.259320
  H      -0.170508      7.569298     -0.217381
  H      -1.488011      6.501371      0.325241
  H      -1.865344      8.099498     -0.351535
  H      -0.319355      7.619456      2.275883
  H      -0.726598      9.205451      1.609281
  H      -2.861595     10.204525      2.055987
  H      -5.097493     10.099071      3.131202
  H      -5.938374      7.936071      4.060175
  H      -2.284489      6.089066      5.528230
  H      -2.249097      6.034774      2.885195
  H     -11.062997     -2.864048      6.442772
  H     -10.358062     -1.455004      7.259979
  H     -10.203586     -3.074370      7.987338
  H      -8.744957     -3.809913      6.083804
  H      -8.043672     -2.408220      6.896905
  H      -9.920516     -3.520809      3.872724
  H     -10.028049     -2.229300      1.754838
  H      -9.077252      0.084404      1.653684
  H      -7.314309      2.543727      6.034959
  H      -7.769372     -0.300206      5.737223
  N      -3.365844      2.574662      3.204876
  N      -3.620375      2.449379      1.950612
  H      -4.525358      2.016738      1.727418
  H      -2.836064      2.254179      1.324018
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.371341662703
  N      -2.064820      0.946125      5.544279
  Mo     -3.398767      2.545493      4.963079
  N      -5.224686      2.600445      5.843077
  C      -5.226273      3.330556      7.115451
  C      -4.347335      2.587960      8.121084
  N      -2.972002      2.466325      7.578302
  C      -2.304663      1.184149      7.909562
  C      -1.337096      0.776406      6.787690
  C      -2.110908      3.623225      7.934362
  C      -1.118123      3.951922      6.808168
  N      -1.894729      3.959715      5.581327
  H      -0.415737      1.367157      6.787574
  H      -1.049246     -0.280167      6.920508
  H      -1.795209      1.239484      8.887330
  H      -3.084406      0.413072      7.976849
  H      -0.683968      4.949938      6.986869
  H      -0.291404      3.239366      6.738978
  H      -2.762322      4.498254      8.069922
  H      -1.592645      3.439281      8.890990
  H      -6.253940      3.423596      7.499614
  H      -4.852979      4.355733      6.963255
  H      -4.747779      1.575507      8.259974
  H      -4.359255      3.095355      9.100607
  C      -4.126373     -4.205592      7.921242
  C      -5.489629     -3.693164      7.434937
  C      -5.482212     -3.372578      5.962158
  C      -5.823777     -4.340106      5.006564
  C      -5.787097     -4.048462      3.640533
  C      -5.395066     -2.787155      3.203068
  C      -5.037931     -1.807196      4.141201
  C      -4.650625     -0.461012      3.635328
  O      -4.931073     -0.077588      2.507092
  N      -3.929497      0.367563      4.536486
  C      -2.829170     -0.061162      5.128274
  C      -5.096928     -2.107444      5.511772
  C      -1.199855      7.561909      0.281047
  C      -1.112482      8.166935      1.689688
  C      -2.433964      8.124014      2.414162
  C      -3.257220      9.254492      2.497261
  C      -4.513331      9.191369      3.109481
  C      -4.972664      7.993212      3.646791
  C      -4.152006      6.855787      3.599501
  C      -4.684576      5.571306      4.139282
  O      -5.860596      5.247140      4.048179
  N      -3.768079      4.722372      4.782027
  C      -2.597659      5.052548      5.300359
  C      -2.892965      6.929632      2.984115
  C     -10.203501     -2.417858      7.055617
  C      -8.893297     -2.667463      6.295090
  C      -8.860993     -1.952969      4.968785
  C      -9.485510     -2.504925      3.840989
  C      -9.537602     -1.806115      2.632060
  C      -8.978216     -0.534286      2.533287
  C      -8.322238      0.021752      3.640365
  C      -7.763964      1.403033      3.526944
  O      -8.262392      2.245821      2.782968
  N      -6.582431      1.652938      4.206623
  C      -6.445228      2.249852      5.326805
  C      -8.257700     -0.697224      4.841092
  H      -3.836336     -5.118081      7.380781
  H      -3.340925     -3.453187      7.751751
  H      -4.153030     -4.437472      8.995384
  H      -6.261728     -4.449619      7.642301
  H      -5.766685     -2.791422      8.004205
  H      -6.135590     -5.332932      5.339857
  H      -6.070016     -4.812088      2.914456
  H      -5.367927     -2.536727      2.142622
  H      -2.574630     -1.131686      5.180106
  H      -4.871806     -1.331431      6.245654
  H      -0.221980      7.590851     -0.219646
  H      -1.531645      6.513794      0.324996
  H      -1.919674      8.115703     -0.338445
  H      -0.355845      7.619224      2.274727
  H      -0.769716      9.210403      1.622961
  H      -2.910864     10.197789      2.068482
  H      -5.138122     10.084468      3.160347
  H      -5.959108      7.920630      4.105931
  H      -2.275395      6.075498      5.546452
  H      -2.270789      6.034264      2.907216
  H     -11.067581     -2.764795      6.470873
  H     -10.342395     -1.344400      7.250884
  H     -10.208773     -2.946764      8.019619
  H      -8.763678     -3.749374      6.133224
  H      -8.042844     -2.335707      6.909802
  H      -9.939443     -3.496498      3.913707
  H     -10.024891     -2.254924      1.764713
  H      -9.033418      0.038926      1.607345
  H      -7.307007      2.535526      5.954225
  H      -7.739254     -0.266084      5.700739
  N      -3.362449      2.567244      3.207950
  N      -3.606732      2.446386      1.949994
  H      -4.488947      1.968142      1.723007
  H      -2.809535      2.275747      1.331961
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.372297433476
  N      -2.033091      0.936307      5.523371
  Mo     -3.384348      2.534225      4.967552
  N      -5.220330      2.576907      5.818266
  C      -5.245160      3.290065      7.099813
  C      -4.358776      2.547016      8.096814
  N      -2.983693      2.440221      7.545967
  C      -2.309533      1.161384      7.885004
  C      -1.322058      0.764382      6.777603
  C      -2.132915      3.600417      7.923156
  C      -1.120970      3.937124      6.817642
  N      -1.876658      3.950658      5.576488
  H      -0.403491      1.358711      6.794297
  H      -1.032327     -0.291577      6.911019
  H      -1.818657      1.219378      8.871823
  H      -3.084973      0.384826      7.936382
  H      -0.693245      4.935471      7.010095
  H      -0.291011      3.227841      6.758774
  H      -2.791631      4.471372      8.049359
  H      -1.633650      3.413872      8.889232
  H      -6.276731      3.356964      7.478287
  H      -4.890644      4.324584      6.966078
  H      -4.749279      1.529515      8.226101
  H      -4.367723      3.043867      9.081504
  C      -4.137217     -4.193122      7.942098
  C      -5.493840     -3.666866      7.452079
  C      -5.483764     -3.361044      5.976315
  C      -5.840086     -4.332591      5.030204
  C      -5.801159     -4.054439      3.661577
  C      -5.393232     -2.802549      3.211860
  C      -5.021793     -1.818670      4.140724
  C      -4.619923     -0.481985      3.623005
  O      -4.886025     -0.108268      2.487893
  N      -3.901513      0.349641      4.524488
  C      -2.794013     -0.073684      5.105985
  C      -5.081759     -2.105774      5.513705
  C      -1.254700      7.569278      0.275705
  C      -1.146782      8.167573      1.685663
  C      -2.458196      8.124438      2.428524
  C      -3.278472      9.256248      2.523263
  C      -4.525814      9.195295      3.152765
  C      -4.978948      7.998057      3.697111
  C      -4.161054      6.858897      3.638760
  C      -4.691222      5.578941      4.192377
  O      -5.873414      5.269388      4.142570
  N      -3.762774      4.716869      4.802572
  C      -2.589368      5.043185      5.311962
  C      -2.911120      6.930652      3.004539
  C     -10.189743     -2.317967      7.070821
  C      -8.886001     -2.602210      6.311632
  C      -8.849382     -1.919441      4.968739
  C      -9.483367     -2.489534      3.855558
  C      -9.527424     -1.819867      2.630073
  C      -8.949970     -0.559284      2.499252
  C      -8.286063      0.015541      3.592287
  C      -7.708786      1.385980      3.442914
  O      -8.174582      2.207864      2.656092
  N      -6.542639      1.646374      4.144835
  C      -6.430258      2.234539      5.272293
  C      -8.230210     -0.674906      4.809982
  H      -3.860276     -5.114831      7.410698
  H      -3.342119     -3.453124      7.764037
  H      -4.165887     -4.413661      9.018481
  H      -6.276284     -4.410121      7.667784
  H      -5.757390     -2.755597      8.012434
  H      -6.165323     -5.317723      5.373101
  H      -6.095427     -4.820728      2.942974
  H      -5.364285     -2.562408      2.149141
  H      -2.532109     -1.143171      5.147323
  H      -4.844004     -1.326226      6.239622
  H      -0.283754      7.600657     -0.238046
  H      -1.586022      6.521439      0.318649
  H      -1.982869      8.126361     -0.330797
  H      -0.383101      7.616089      2.257622
  H      -0.803380      9.210743      1.618208
  H      -2.936714     10.198948      2.089715
  H      -5.148464     10.089237      3.212314
  H      -5.958305      7.926827      4.171186
  H      -2.268236      6.064435      5.567281
  H      -2.292353      6.033935      2.917717
  H     -11.060459     -2.667276      6.497654
  H     -10.313799     -1.238593      7.241451
  H     -10.197120     -2.824363      8.046702
  H      -8.770916     -3.689115      6.174534
  H      -8.028875     -2.266857      6.915049
  H      -9.950520     -3.472739      3.952734
  H     -10.022116     -2.282840      1.774525
  H      -8.997242     -0.007816      1.559845
  H      -7.304778      2.517367      5.882849
  H      -7.704653     -0.230700      5.658353
  N      -3.363317      2.562803      3.211917
  N      -3.598518      2.438449      1.953157
  H      -4.457367      1.917363      1.726449
  H      -2.793412      2.292822      1.338698
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.373161304727
  N      -2.000558      0.926885      5.504382
  Mo     -3.368667      2.519879      4.969424
  N      -5.215926      2.549996      5.789920
  C      -5.264887      3.243778      7.081611
  C      -4.371333      2.502379      8.072332
  N      -2.993728      2.411224      7.521317
  C      -2.311127      1.135923      7.862477
  C      -1.304707      0.753314      6.767958
  C      -2.154259      3.575728      7.915755
  C      -1.125239      3.921273      6.829508
  N      -1.861221      3.940528      5.575328
  H      -0.389813      1.352301      6.801146
  H      -1.010572     -0.301703      6.899917
  H      -1.837255      1.194581      8.857382
  H      -3.080444      0.352444      7.897513
  H      -0.704203      4.920131      7.034601
  H      -0.291092      3.216405      6.780453
  H      -2.820297      4.442353      8.033436
  H      -1.672194      3.387355      8.890119
  H      -6.300544      3.280877      7.452907
  H      -4.932610      4.288138      6.968033
  H      -4.751461      1.479879      8.193094
  H      -4.381067      2.990443      9.061175
  C      -4.145948     -4.178515      7.959535
  C      -5.495990     -3.637442      7.468015
  C      -5.486437     -3.347206      5.989125
  C      -5.862617     -4.321694      5.054014
  C      -5.823967     -4.057961      3.682375
  C      -5.396520     -2.817832      3.218856
  C      -5.004980     -1.831027      4.137061
  C      -4.581155     -0.507580      3.605328
  O      -4.826434     -0.144661      2.461788
  N      -3.866671      0.327790      4.506557
  C      -2.753442     -0.087317      5.080151
  C      -5.064867     -2.103455      5.512629
  C      -1.301928      7.580478      0.281978
  C      -1.181463      8.166780      1.695830
  C      -2.487978      8.120968      2.447228
  C      -3.311213      9.250568      2.544471
  C      -4.554099      9.187541      3.182523
  C      -4.998990      7.990438      3.734029
  C      -4.177621      6.853497      3.672982
  C      -4.699772      5.577201      4.241080
  O      -5.884824      5.274736      4.230016
  N      -3.757863      4.706319      4.820127
  C      -2.582987      5.031453      5.324022
  C      -2.933174      6.927389      3.028902
  C     -10.167938     -2.207082      7.091119
  C      -8.874195     -2.528563      6.330139
  C      -8.836833     -1.878879      4.970818
  C      -9.484869     -2.466617      3.875249
  C      -9.524347     -1.827601      2.633414
  C      -8.927642     -0.580252      2.468015
  C      -8.251026      0.012714      3.543612
  C      -7.651712      1.369502      3.355532
  O      -8.083439      2.167248      2.526214
  N      -6.499104      1.641225      4.076842
  C      -6.414413      2.220695      5.211265
  C      -8.200584     -0.647686      4.778327
  H      -3.884044     -5.109846      7.437434
  H      -3.340788     -3.452157      7.770945
  H      -4.174376     -4.386971      9.038289
  H      -6.289304     -4.365880      7.694193
  H      -5.743971     -2.716168      8.019159
  H      -6.203303     -5.297655      5.407890
  H      -6.133808     -4.826128      2.972441
  H      -5.367194     -2.589230      2.153639
  H      -2.480185     -1.154655      5.108843
  H      -4.809744     -1.321265      6.229730
  H      -0.335089      7.615976     -0.239237
  H      -1.633663      6.532539      0.317843
  H      -2.034649      8.143099     -0.313811
  H      -0.414847      7.609359      2.257810
  H      -0.836091      9.209637      1.633782
  H      -2.975235     10.193162      2.106261
  H      -5.179129     10.079637      3.244032
  H      -5.973904      7.917192      4.216714
  H      -2.263603      6.051168      5.588330
  H      -2.312342      6.032393      2.939672
  H     -11.048013     -2.556946      6.532880
  H     -10.275160     -1.122338      7.237130
  H     -10.174735     -2.690346      8.078641
  H      -8.775448     -3.619889      6.217996
  H      -8.007732     -2.191462      6.919071
  H      -9.966435     -3.439789      3.999088
  H     -10.030203     -2.304413      1.792155
  H      -8.969443     -0.052132      1.515026
  H      -7.301811      2.504990      5.801771
  H      -7.664097     -0.191556      5.613064
  N      -3.362197      2.557169      3.215193
  N      -3.584478      2.432580      1.954536
  H      -4.419252      1.874253      1.723320
  H      -2.770378      2.316058      1.345422
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.373893343336
  N      -1.965545      0.919606      5.492711
  Mo     -3.352455      2.505444      4.975802
  N      -5.209300      2.522129      5.772566
  C      -5.281142      3.197172      7.072898
  C      -4.378737      2.459534      8.057190
  N      -3.000163      2.384877      7.502507
  C      -2.307924      1.114605      7.847660
  C      -1.284143      0.745918      6.765046
  C      -2.174131      3.555410      7.913038
  C      -1.130056      3.910309      6.844553
  N      -1.846766      3.931618      5.577717
  H      -0.373290      1.349863      6.812423
  H      -0.984853     -0.307860      6.896271
  H      -1.849691      1.174984      8.849697
  H      -3.069563      0.323233      7.867977
  H      -0.717112      4.910424      7.060285
  H      -0.290591      3.211279      6.805517
  H      -2.848617      4.416866      8.020193
  H      -1.709207      3.367864      8.895780
  H      -6.319573      3.203534      7.438331
  H      -4.973489      4.251016      6.976699
  H      -4.748556      1.432425      8.171806
  H      -4.388367      2.940297      9.049364
  C      -4.146768     -4.172348      7.978060
  C      -5.492093     -3.618524      7.488445
  C      -5.485901     -3.338758      6.007460
  C      -5.884281     -4.312450      5.081122
  C      -5.850191     -4.058143      3.707266
  C      -5.404622     -2.828713      3.233210
  C      -4.990087     -1.842795      4.142818
  C      -4.545232     -0.531383      3.600669
  O      -4.773090     -0.177167      2.450480
  N      -3.831727      0.305992      4.500399
  C      -2.711360     -0.099452      5.064392
  C      -5.046097     -2.105148      5.520335
  C      -1.352880      7.586396      0.277569
  C      -1.218936      8.163454      1.693961
  C      -2.518964      8.114607      2.456648
  C      -3.345816      9.241343      2.556213
  C      -4.583153      9.176198      3.204765
  C      -5.018113      7.979930      3.765645
  C      -4.192889      6.845499      3.702252
  C      -4.706067      5.573244      4.286067
  O      -5.892907      5.278346      4.313434
  N      -3.752672      4.694403      4.836064
  C      -2.577128      5.019905      5.335529
  C      -2.954612      6.921341      3.046463
  C     -10.146609     -2.109569      7.096516
  C      -8.866127     -2.466073      6.328993
  C      -8.828601     -1.837680      4.959517
  C      -9.494120     -2.431535      3.877978
  C      -9.529950     -1.812846      2.625750
  C      -8.911449     -0.579835      2.436001
  C      -8.218475      0.019725      3.497498
  C      -7.594039      1.361068      3.278815
  O      -7.990776      2.135288      2.410798
  N      -6.454451      1.642537      4.018532
  C      -6.396079      2.206689      5.162677
  C      -8.172573     -0.620888      4.743262
  H      -3.898006     -5.110544      7.461839
  H      -3.333817     -3.457085      7.780679
  H      -4.172914     -4.372537      9.058433
  H      -6.293968     -4.334702      7.723523
  H      -5.726307     -2.690114      8.033790
  H      -6.239604     -5.280000      5.443593
  H      -6.178101     -4.825159      3.004281
  H      -5.378338     -2.607905      2.166276
  H      -2.427660     -1.164466      5.083890
  H      -4.772953     -1.322851      6.230714
  H      -0.391030      7.625972     -0.252578
  H      -1.683799      6.538214      0.308903
  H      -2.091472      8.152479     -0.307601
  H      -0.447819      7.602343      2.245843
  H      -0.873101      9.206344      1.634686
  H      -3.017011     10.183448      2.111550
  H      -5.211128     10.066100      3.267775
  H      -5.987902      7.904983      4.258177
  H      -2.259876      6.038648      5.606695
  H      -2.331321      6.028417      2.954781
  H     -11.038402     -2.450798      6.551709
  H     -10.232849     -1.021123      7.228179
  H     -10.152728     -2.578685      8.090865
  H      -8.788008     -3.560430      6.231688
  H      -7.987950     -2.136673      6.904780
  H      -9.992138     -3.393770      4.020892
  H     -10.049723     -2.294557      1.795881
  H      -8.948181     -0.067280      1.474337
  H      -7.295210      2.487923      5.736207
  H      -7.622093     -0.162500      5.567156
  N      -3.356663      2.549257      3.221370
  N      -3.573791      2.427565      1.959743
  H      -4.383833      1.833302      1.727088
  H      -2.755101      2.342654      1.351432
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.374488410678
  N      -1.929088      0.914662      5.482359
  Mo     -3.334002      2.493470      4.983468
  N      -5.199273      2.494060      5.757163
  C      -5.290711      3.151916      7.064815
  C      -4.381153      2.418284      8.044755
  N      -2.999771      2.359297      7.491058
  C      -2.298571      1.092338      7.834581
  C      -1.259753      0.739623      6.761428
  C      -2.185064      3.534710      7.915640
  C      -1.129852      3.899774      6.861834
  N      -1.830844      3.924555      5.584815
  H      -0.353489      1.349121      6.821983
  H      -0.953866     -0.312741      6.890047
  H      -1.853863      1.150514      8.842725
  H      -3.052866      0.293699      7.839733
  H      -0.724436      4.900766      7.087962
  H      -0.285539      3.206377      6.829938
  H      -2.866334      4.391669      8.016288
  H      -1.733743      3.345866      8.904284
  H      -6.330975      3.130840      7.424721
  H      -5.005195      4.213334      6.982683
  H      -4.741784      1.387242      8.154331
  H      -4.393588      2.893438      9.039367
  C      -4.148579     -4.160380      7.997903
  C      -5.489291     -3.594001      7.510637
  C      -5.487306     -3.324498      6.027633
  C      -5.910483     -4.296375      5.110682
  C      -5.881732     -4.051767      3.734626
  C      -5.416261     -2.834463      3.249369
  C      -4.976370     -1.850642      4.149573
  C      -4.507926     -0.553102      3.596260
  O      -4.718575     -0.209197      2.439271
  N      -3.793634      0.286496      4.492942
  C      -2.666941     -0.109068      5.047576
  C      -5.027239     -2.102527      5.529223
  C      -1.407698      7.588106      0.272850
  C      -1.260414      8.154749      1.692083
  C      -2.554648      8.104441      2.464249
  C      -3.387233      9.227101      2.561672
  C      -4.619692      9.159504      3.219565
  C      -5.043214      7.965064      3.792756
  C      -4.211822      6.834778      3.731128
  C      -4.711258      5.566024      4.331973
  O      -5.897714      5.274629      4.396970
  N      -3.744593      4.683148      4.853752
  C      -2.569045      5.010514      5.350562
  C      -2.979211      6.912889      3.065122
  C     -10.131239     -2.023675      7.091930
  C      -8.862573     -2.411338      6.320156
  C      -8.822249     -1.799051      4.943324
  C      -9.503955     -2.394266      3.872691
  C      -9.535601     -1.790365      2.613100
  C      -8.895966     -0.571195      2.405385
  C      -8.187638      0.030000      3.455786
  C      -7.537629      1.354921      3.210147
  O      -7.901246      2.105174      2.307311
  N      -6.409370      1.646065      3.965378
  C      -6.375383      2.193262      5.118957
  C      -8.146647     -0.596395      4.709462
  H      -3.913029     -5.105142      7.487390
  H      -3.328010     -3.456328      7.791686
  H      -4.171873     -4.352598      9.079822
  H      -6.299138     -4.298159      7.754790
  H      -5.709732     -2.658842      8.050380
  H      -6.281418     -5.254602      5.482259
  H      -6.229538     -4.816939      3.039218
  H      -5.393304     -2.621598      2.180741
  H      -2.372658     -1.171578      5.056843
  H      -4.733111     -1.321202      6.232512
  H      -0.450658      7.630285     -0.265812
  H      -1.739990      6.539999      0.299127
  H      -2.150671      8.159341     -0.301756
  H      -0.486585      7.588035      2.234280
  H      -0.911804      9.197019      1.636951
  H      -3.066818     10.167948      2.108193
  H      -5.252253     10.046316      3.280676
  H      -6.008274      7.888201      4.294149
  H      -2.254874      6.028608      5.628099
  H      -2.351389      6.023132      2.974603
  H     -11.032960     -2.354316      6.556923
  H     -10.197603     -0.932563      7.213045
  H     -10.139223     -2.482188      8.091263
  H      -8.804504     -3.507898      6.234086
  H      -7.974581     -2.091998      6.886534
  H     -10.017836     -3.345964      4.029810
  H     -10.068262     -2.273053      1.792011
  H      -8.927287     -0.070409      1.437351
  H      -7.284384      2.471971      5.677665
  H      -7.582875     -0.140236      5.525253
  N      -3.349052      2.542594      3.230707
  N      -3.558318      2.417114      1.967724
  H      -4.343140      1.789704      1.733084
  H      -2.735612      2.367647      1.360619
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.374976030541
  N      -1.890110      0.910371      5.478236
  Mo     -3.314754      2.479652      4.993874
  N      -5.185801      2.461205      5.749449
  C      -5.297405      3.102652      7.063399
  C      -4.380295      2.374394      8.039961
  N      -2.997343      2.332645      7.485999
  C      -2.285588      1.070651      7.828838
  C      -1.232753      0.734604      6.764090
  C      -2.196998      3.514125      7.924816
  C      -1.133206      3.892446      6.884853
  N      -1.818910      3.917697      5.598260
  H      -0.332049      1.350815      6.837133
  H      -0.919049     -0.315847      6.890409
  H      -1.852832      1.127210      8.842261
  H      -3.031323      0.264007      7.820150
  H      -0.738387      4.895525      7.120561
  H      -0.282258      3.207020      6.859561
  H      -2.887376      4.364482      8.019424
  H      -1.757801      3.325262      8.918832
  H      -6.338792      3.054728      7.417520
  H      -5.033996      4.170749      6.993490
  H      -4.730798      1.339349      8.145172
  H      -4.396321      2.844755      9.036647
  C      -4.150288     -4.154000      8.013876
  C      -5.486974     -3.576175      7.529408
  C      -5.488799     -3.312911      6.045202
  C      -5.940178     -4.278709      5.135437
  C      -5.917227     -4.040032      3.758054
  C      -5.429240     -2.835237      3.264540
  C      -4.960642     -1.857909      4.157472
  C      -4.467265     -0.574001      3.596308
  O      -4.661808     -0.237943      2.433768
  N      -3.751935      0.265330      4.492007
  C      -2.618538     -0.118751      5.037436
  C      -5.005644     -2.103135      5.538555
  C      -1.465388      7.589130      0.260619
  C      -1.305580      8.147342      1.681815
  C      -2.593146      8.092922      2.464741
  C      -3.433896      9.209664      2.559005
  C      -4.661014      9.137790      3.226337
  C      -5.070618      7.945197      3.812887
  C      -4.231129      6.820574      3.754341
  C      -4.716303      5.554681      4.371627
  O      -5.901326      5.265780      4.470022
  N      -3.738162      4.669293      4.868988
  C      -2.565099      5.000099      5.367478
  C      -3.003965      6.902790      3.078221
  C     -10.115553     -1.936790      7.083997
  C      -8.860308     -2.356150      6.307132
  C      -8.816692     -1.756725      4.924622
  C      -9.516486     -2.348179      3.863651
  C      -9.543204     -1.755484      2.598574
  C      -8.879932     -0.551734      2.376247
  C      -8.154487      0.046140      3.417118
  C      -7.477247      1.353123      3.147758
  O      -7.808134      2.080226      2.213800
  N      -6.360108      1.652737      3.917275
  C      -6.350232      2.174988      5.083414
  C      -8.119073     -0.569767      4.676412
  H      -3.925929     -5.103277      7.506680
  H      -3.323437     -3.459184      7.801545
  H      -4.171219     -4.341307      9.096714
  H      -6.303293     -4.270561      7.779930
  H      -5.695591     -2.636486      8.066123
  H      -6.329248     -5.227004      5.513868
  H      -6.287658     -4.799861      3.068518
  H      -5.410085     -2.627056      2.194935
  H      -2.312865     -1.178272      5.038655
  H      -4.688561     -1.325859      6.236471
  H      -0.513475      7.635157     -0.286737
  H      -1.796941      6.540837      0.283526
  H      -2.213980      8.163303     -0.303707
  H      -0.527447      7.577438      2.214285
  H      -0.957005      9.189823      1.629270
  H      -3.124189     10.149306      2.095652
  H      -5.300044     10.020144      3.284605
  H      -6.030840      7.865186      4.322946
  H      -2.256305      6.018507      5.650207
  H      -2.370031      6.017328      2.989574
  H     -11.027628     -2.253416      6.558085
  H     -10.159624     -0.843640      7.196939
  H     -10.125932     -2.386957      8.087105
  H      -8.824676     -3.454367      6.230092
  H      -7.962104     -2.049986      6.864627
  H     -10.048108     -3.288080      4.032466
  H     -10.090120     -2.235051      1.785083
  H      -8.905261     -0.059810      1.403558
  H      -7.269259      2.444318      5.629915
  H      -7.540856     -0.119957      5.485323
  N      -3.331975      2.533359      3.240239
  N      -3.539601      2.406405      1.977417
  H      -4.295866      1.743637      1.743294
  H      -2.715983      2.392386      1.369929
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.375341139685
  N      -1.853837      0.909372      5.472572
  Mo     -3.294910      2.470681      5.002255
  N      -5.171543      2.429064      5.737031
  C      -5.300548      3.055840      7.056571
  C      -4.378806      2.331683      8.031921
  N      -2.991881      2.306758      7.484616
  C      -2.271163      1.047639      7.821193
  C      -1.206095      0.730282      6.763086
  C      -2.203440      3.491965      7.937346
  C      -1.133841      3.885187      6.909247
  N      -1.807536      3.914155      5.615919
  H      -0.311656      1.354028      6.848661
  H      -0.883080     -0.317917      6.884978
  H      -1.848598      1.098511      8.839191
  H      -3.009727      0.234537      7.798164
  H      -0.748857      4.889543      7.155765
  H      -0.277168      3.206870      6.887285
  H      -2.901355      4.336232      8.031881
  H      -1.772033      3.299218      8.933968
  H      -6.342894      2.986463      7.404424
  H      -5.054051      4.128446      6.996734
  H      -4.719357      1.292772      8.131690
  H      -4.403298      2.797418      9.030481
  C      -4.155581     -4.139618      8.025791
  C      -5.487778     -3.550287      7.542982
  C      -5.492658     -3.293520      6.057576
  C      -5.972608     -4.252636      5.155338
  C      -5.954434     -4.020643      3.776653
  C      -5.443296     -2.829398      3.274313
  C      -4.946196     -1.859100      4.159554
  C      -4.427993     -0.589638      3.589933
  O      -4.607336     -0.262858      2.421789
  N      -3.709925      0.250113      4.482897
  C      -2.571542     -0.124133      5.021021
  C      -4.985329     -2.097364      5.542166
  C      -1.517788      7.590816      0.254365
  C      -1.346891      8.137006      1.678947
  C      -2.630077      8.080380      2.468407
  C      -3.480434      9.190549      2.554703
  C      -4.704230      9.114435      3.227906
  C      -5.100693      7.924335      3.828334
  C      -4.251613      6.806592      3.777002
  C      -4.720462      5.542491      4.408463
  O      -5.902536      5.251790      4.535428
  N      -3.729960      4.658369      4.884254
  C      -2.560608      4.993566      5.388088
  C      -3.027911      6.893073      3.095063
  C     -10.108100     -1.855573      7.079160
  C      -8.862557     -2.304527      6.303400
  C      -8.813098     -1.721348      4.914124
  C      -9.527352     -2.311947      3.862308
  C      -9.547006     -1.732948      2.590730
  C      -8.861649     -0.544629      2.352947
  C      -8.122542      0.052811      3.384797
  C      -7.420552      1.342091      3.091091
  O      -7.722445      2.044062      2.128462
  N      -6.313562      1.652839      3.871644
  C      -6.325389      2.153780      5.047625
  C      -8.094927     -0.550126      4.650743
  H      -3.942383     -5.093430      7.522221
  H      -3.322199     -3.454456      7.807847
  H      -4.174876     -4.321901      9.109548
  H      -6.310350     -4.235083      7.799323
  H      -5.684934     -2.606179      8.076395
  H      -6.380323     -5.190173      5.540935
  H      -6.347136     -4.774986      3.093418
  H      -5.427088     -2.626166      2.203720
  H      -2.254281     -1.180403      5.011673
  H      -4.643760     -1.325102      6.234115
  H      -0.569760      7.638778     -0.299553
  H      -1.852337      6.543076      0.271369
  H      -2.268796      8.171546     -0.300051
  H      -0.567886      7.559971      2.202326
  H      -0.994554      9.178617      1.632735
  H      -3.181030     10.128296      2.080745
  H      -5.350765      9.991741      3.279878
  H      -6.057689      7.841039      4.343910
  H      -2.259117      6.012600      5.676575
  H      -2.386353      6.012636      3.012154
  H     -11.027156     -2.162716      6.559700
  H     -10.133833     -0.760602      7.180066
  H     -10.123293     -2.294063      8.087408
  H      -8.845692     -3.404069      6.239043
  H      -7.957495     -2.007435      6.854834
  H     -10.075266     -3.240224      4.043160
  H     -10.105175     -2.211407      1.784233
  H      -8.880033     -0.063979      1.374521
  H      -7.252931      2.413766      5.584089
  H      -7.505514     -0.104584      5.453694
  N      -3.313478      2.528672      3.250219
  N      -3.512806      2.393032      1.986629
  H      -4.244147      1.702662      1.749744
  H      -2.689733      2.422649      1.378601
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.375624183493
  N      -1.819028      0.910456      5.475632
  Mo     -3.276738      2.461414      5.012064
  N      -5.158094      2.396544      5.730624
  C      -5.305875      3.010232      7.054823
  C      -4.381088      2.290515      8.030873
  N      -2.991663      2.283220      7.489623
  C      -2.259795      1.029510      7.823054
  C      -1.182308      0.730615      6.771840
  C      -2.219462      3.473720      7.957273
  C      -1.145060      3.884811      6.941906
  N      -1.806049      3.913122      5.642086
  H      -0.295408      1.363282      6.869743
  H      -0.848727     -0.314592      6.890793
  H      -1.846109      1.077686      8.844865
  H      -2.989335      0.208612      7.788403
  H      -0.773827      4.892062      7.197670
  H      -0.280282      3.216715      6.924426
  H      -2.927885      4.309374      8.050249
  H      -1.795958      3.279199      8.956967
  H      -6.349473      2.921468      7.394197
  H      -5.074648      4.086597      7.004458
  H      -4.711356      1.247790      8.125067
  H      -4.414959      2.751955      9.031115
  C      -4.157975     -4.139522      8.019835
  C      -5.487445     -3.541423      7.540423
  C      -5.494945     -3.282438      6.055342
  C      -6.004689     -4.228085      5.155224
  C      -5.991354     -3.994436      3.776800
  C      -5.455365     -2.815233      3.272504
  C      -4.927928     -1.858791      4.155524
  C      -4.384011     -0.601708      3.584021
  O      -4.545671     -0.279923      2.411364
  N      -3.666016      0.234512      4.479329
  C      -2.523688     -0.128230      5.014494
  C      -4.962397     -2.098091      5.538063
  C      -1.556645      7.592783      0.244722
  C      -1.381349      8.130587      1.671962
  C      -2.662463      8.068138      2.464209
  C      -3.525183      9.169615      2.539174
  C      -4.747823      9.086857      3.213413
  C      -5.131111      7.898732      3.826034
  C      -4.270234      6.789628      3.785566
  C      -4.726204      5.526408      4.427664
  O      -5.905397      5.230474      4.569524
  N      -3.726813      4.645917      4.892323
  C      -2.566019      4.987608      5.410277
  C      -3.047173      6.882924      3.102870
  C     -10.092899     -1.776767      7.088177
  C      -8.859854     -2.252398      6.308544
  C      -8.810668     -1.683108      4.913527
  C      -9.542598     -2.270400      3.872246
  C      -9.559319     -1.703012      2.595404
  C      -8.853606     -0.530033      2.342359
  C      -8.097493      0.064828      3.363946
  C      -7.373464      1.337152      3.046799
  O      -7.650898      2.014946      2.059781
  N      -6.273798      1.659987      3.833244
  C      -6.302615      2.131700      5.021554
  C      -8.073154     -0.527623      4.634878
  H      -3.951449     -5.093963      7.514735
  H      -3.320771     -3.459334      7.801420
  H      -4.176370     -4.323056      9.103371
  H      -6.313378     -4.221799      7.797492
  H      -5.677756     -2.597125      8.076076
  H      -6.432635     -5.155752      5.542664
  H      -6.407903     -4.737609      3.095506
  H      -5.443221     -2.609940      2.202304
  H      -2.194975     -1.181013      4.999338
  H      -4.596636     -1.335436      6.228221
  H      -0.610548      7.644288     -0.312106
  H      -1.891094      6.545076      0.257037
  H      -2.309747      8.176482     -0.303682
  H      -0.601013      7.550416      2.189664
  H      -1.029256      9.172534      1.630827
  H      -3.236540     10.105781      2.055538
  H      -5.403923      9.957486      3.256471
  H      -6.086889      7.810299      4.342963
  H      -2.275028      6.008329      5.703721
  H      -2.396218      6.008782      3.028175
  H     -11.020200     -2.074646      6.578103
  H     -10.101184     -0.680604      7.178543
  H     -10.107949     -2.205148      8.100733
  H      -8.860427     -3.352670      6.255260
  H      -7.946462     -1.963939      6.850763
  H     -10.106036     -3.186829      4.065234
  H     -10.131165     -2.178530      1.796816
  H      -8.868441     -0.058539      1.359496
  H      -7.237094      2.375515      5.553470
  H      -7.470004     -0.088507      5.430814
  N      -3.281434      2.522431      3.258600
  N      -3.475296      2.375459      1.996432
  H      -4.170502      1.646742      1.763369
  H      -2.651965      2.438610      1.391973
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.357791538632
  N      -1.791132      0.915372      5.474484
  Mo     -3.259983      2.458538      5.018196
  N      -5.144078      2.368069      5.724037
  C      -5.304558      2.971573      7.051905
  C      -4.377154      2.254473      8.027745
  N      -2.984112      2.264463      7.495242
  C      -2.243006      1.013915      7.820777
  C      -1.158434      0.732497      6.771953
  C      -2.223779      3.457918      7.974798
  C      -1.149344      3.886886      6.966577
  N      -1.804068      3.916781      5.664276
  H      -0.278809      1.374127      6.878283
  H      -0.813665     -0.309549      6.886193
  H      -1.833717      1.057088      8.844641
  H      -2.966157      0.187674      7.777470
  H      -0.789463      4.895919      7.231308
  H      -0.278172      3.227069      6.949037
  H      -2.940198      4.286110      8.073472
  H      -1.800767      3.258550      8.973812
  H      -6.348694      2.869753      7.385798
  H      -5.083490      4.050251      7.008966
  H      -4.696844      1.207853      8.114439
  H      -4.422979      2.710109      9.030175
  C      -4.160915     -4.124952      8.016036
  C      -5.487868     -3.517261      7.541376
  C      -5.500130     -3.259022      6.056163
  C      -6.037549     -4.193758      5.160652
  C      -6.030267     -3.961407      3.781969
  C      -5.473025     -2.794506      3.272377
  C      -4.917791     -1.849286      4.150635
  C      -4.351387     -0.604760      3.574849
  O      -4.504548     -0.286949      2.399239
  N      -3.628480      0.228848      4.468101
  C      -2.483758     -0.126817      5.000869
  C      -4.945882     -2.087071      5.533756
  C      -1.587024      7.602341      0.239614
  C      -1.406485      8.123881      1.672356
  C      -2.686901      8.057978      2.465131
  C      -3.559397      9.152644      2.529471
  C      -4.782033      9.065025      3.203082
  C      -5.156138      7.878630      3.824890
  C      -4.286045      6.776652      3.794091
  C      -4.730770      5.513093      4.442072
  O      -5.907188      5.210645      4.593641
  N      -3.722950      4.638170      4.898942
  C      -2.569759      4.986700      5.429878
  C      -3.062295      6.875190      3.113028
  C     -10.099414     -1.719688      7.091576
  C      -8.875211     -2.222891      6.315065
  C      -8.818740     -1.667380      4.914887
  C      -9.564374     -2.249308      3.880399
  C      -9.570875     -1.693195      2.598535
  C      -8.841494     -0.537553      2.333669
  C      -8.072765      0.052833      3.348741
  C      -7.325896      1.308300      3.014262
  O      -7.579200      1.964187      2.005906
  N      -6.237220      1.641838      3.810605
  C      -6.280839      2.101087      5.004068
  C      -8.058953     -0.529330      4.624585
  H      -3.963691     -5.081352      7.510882
  H      -3.319239     -3.451565      7.793979
  H      -4.176555     -4.307499      9.099798
  H      -6.317319     -4.191907      7.802000
  H      -5.669197     -2.571494      8.077652
  H      -6.482774     -5.111514      5.552241
  H      -6.468548     -4.695808      3.104799
  H      -5.465558     -2.589344      2.202140
  H      -2.143598     -1.175809      4.976543
  H      -4.557094     -1.332178      6.219681
  H      -0.642019      7.655725     -0.318906
  H      -1.926247      6.555898      0.242250
  H      -2.338850      8.195130     -0.300774
  H      -0.628517      7.533872      2.182371
  H      -1.049216      9.164511      1.642451
  H      -3.278468     10.087235      2.038218
  H      -5.445592      9.930367      3.238135
  H      -6.111851      7.786283      4.341313
  H      -2.290306      6.009404      5.727645
  H      -2.403565      6.006281      3.046334
  H     -11.032011     -2.007978      6.585621
  H     -10.089803     -0.622608      7.170314
  H     -10.120279     -2.137151      8.108595
  H      -8.893918     -3.323516      6.273061
  H      -7.956532     -1.944078      6.853527
  H     -10.145774     -3.152505      4.082323
  H     -10.153229     -2.163964      1.804697
  H      -8.848155     -0.075215      1.346403
  H      -7.221333      2.333017      5.530827
  H      -7.445726     -0.097704      5.416744
  N      -3.252684      2.521420      3.265249
  N      -3.429922      2.361034      2.001848
  H      -4.100694      1.609841      1.762963
  H      -2.610471      2.474494      1.399187
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.375971902381
  N      -1.773163      0.924309      5.476547
  Mo     -3.250074      2.460457      5.021815
  N      -5.138362      2.346760      5.711782
  C      -5.312211      2.942049      7.042491
  C      -4.387945      2.224724      8.020874
  N      -2.990913      2.251069      7.501289
  C      -2.240883      1.004284      7.821297
  C      -1.147568      0.740020      6.776901
  C      -2.245651      3.447254      7.996596
  C      -1.169599      3.895285      6.998963
  N      -1.815743      3.925771      5.693438
  H      -0.276035      1.391112      6.893191
  H      -0.791581     -0.298557      6.887616
  H      -1.836883      1.043751      8.847429
  H      -2.956910      0.172308      7.769590
  H      -0.822807      4.906391      7.272902
  H      -0.291418      3.244648      6.983395
  H      -2.971161      4.267049      8.099008
  H      -1.825684      3.242899      8.995900
  H      -6.358298      2.832260      7.367430
  H      -5.096600      4.022032      7.007151
  H      -4.698886      1.174714      8.097319
  H      -4.448230      2.672987      9.025914
  C      -4.159405     -4.121867      7.987190
  C      -5.486042     -3.510171      7.516640
  C      -5.500810     -3.245394      6.032544
  C      -6.059316     -4.166545      5.135920
  C      -6.055503     -3.928593      3.758215
  C      -5.480151     -2.769922      3.250314
  C      -4.903629     -1.838249      4.129715
  C      -4.317739     -0.602147      3.556207
  O      -4.454338     -0.288254      2.376535
  N      -3.596795      0.227305      4.452880
  C      -2.452422     -0.121144      4.990688
  C      -4.928805     -2.081254      5.511921
  C      -1.587204      7.611092      0.241394
  C      -1.410462      8.119366      1.679479
  C      -2.695298      8.051172      2.464667
  C      -3.575604      9.140509      2.514794
  C      -4.802417      9.049428      3.180083
  C      -5.173685      7.864496      3.806678
  C      -4.296402      6.768149      3.789237
  C      -4.737723      5.503500      4.436932
  O      -5.912864      5.193640      4.582876
  N      -3.726507      4.634986      4.898297
  C      -2.585716      4.990770      5.450779
  C      -3.067699      6.870719      3.117736
  C     -10.093863     -1.666015      7.127251
  C      -8.879355     -2.191912      6.350353
  C      -8.825727     -1.655010      4.942944
  C      -9.586617     -2.238683      3.920831
  C      -9.592054     -1.698707      2.632160
  C      -8.847363     -0.557614      2.348330
  C      -8.064156      0.035229      3.351160
  C      -7.303574      1.276751      2.993323
  O      -7.545292      1.910101      1.967834
  N      -6.219719      1.626964      3.788702
  C      -6.270414      2.074161      4.986549
  C      -8.051193     -0.532011      4.633590
  H      -3.964694     -5.076630      7.478091
  H      -3.316620     -3.449423      7.767016
  H      -4.174286     -4.308593      9.070212
  H      -6.315421     -4.185573      7.775283
  H      -5.665715     -2.566817      8.057769
  H      -6.518941     -5.077710      5.526146
  H      -6.511030     -4.651865      3.080535
  H      -5.476561     -2.559201      2.181202
  H      -2.102152     -1.166635      4.960607
  H      -4.523049     -1.335531      6.197915
  H      -0.639605      7.664921     -0.312608
  H      -1.931424      6.566221      0.234251
  H      -2.334072      8.211836     -0.297001
  H      -0.637910      7.520830      2.187605
  H      -1.048190      9.158522      1.660761
  H      -3.297485     10.073610      2.019183
  H      -5.471796      9.910591      3.204527
  H      -6.132823      7.769121      4.316095
  H      -2.319489      6.015431      5.753971
  H      -2.402677      6.005899      3.062047
  H     -11.032147     -1.952314      6.630890
  H     -10.072876     -0.568098      7.190110
  H     -10.112553     -2.068933      8.150106
  H      -8.909377     -3.292766      6.323603
  H      -7.954791     -1.915016      6.879582
  H     -10.180356     -3.130260      4.137664
  H     -10.186070     -2.170296      1.847523
  H      -8.853298     -0.107630      1.355423
  H      -7.214055      2.292981      5.513344
  H      -7.426090     -0.102453      5.417340
  N      -3.218097      2.525377      3.266610
  N      -3.374184      2.344144      2.004078
  H      -4.008128      1.559390      1.766578
  H      -2.556468      2.498121      1.408171
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.376120515723
  N      -1.756338      0.932866      5.480557
  Mo     -3.239394      2.461657      5.030323
  N      -5.129426      2.332659      5.711719
  C      -5.308518      2.920446      7.045640
  C      -4.386119      2.200268      8.023013
  N      -2.987410      2.242066      7.511151
  C      -2.226891      0.999983      7.825960
  C      -1.130854      0.749278      6.780780
  C      -2.257442      3.442637      8.016978
  C      -1.183765      3.909060      7.025665
  N      -1.824313      3.935984      5.718147
  H      -0.266563      1.409483      6.900648
  H      -0.764130     -0.285869      6.888606
  H      -1.822626      1.038962      8.852047
  H      -2.936155      0.162382      7.772162
  H      -0.850453      4.922955      7.305682
  H      -0.298276      3.268162      7.011371
  H      -2.992722      4.253146      8.123672
  H      -1.836674      3.236416      9.015598
  H      -6.355648      2.808052      7.366218
  H      -5.094284      4.001001      7.017239
  H      -4.689325      1.147227      8.088355
  H      -4.457101      2.639389      9.031538
  C      -4.158481     -4.117047      7.962703
  C      -5.485522     -3.501481      7.498005
  C      -5.504259     -3.230788      6.014996
  C      -6.082219     -4.138872      5.117377
  C      -6.082166     -3.895100      3.740535
  C      -5.490425     -2.744111      3.234069
  C      -4.894082     -1.825629      4.114627
  C      -4.288416     -0.598028      3.544562
  O      -4.407860     -0.286423      2.361507
  N      -3.569424      0.225914      4.445850
  C      -2.424735     -0.116424      4.986433
  C      -4.916430     -2.073973      5.495876
  C      -1.597855      7.617575      0.234976
  C      -1.419145      8.110509      1.678405
  C      -2.705849      8.041145      2.460279
  C      -3.591083      9.127117      2.501971
  C      -4.820329      9.033598      3.162405
  C      -5.189721      7.849233      3.791652
  C      -4.307470      6.756890      3.782776
  C      -4.745516      5.491208      4.430325
  O      -5.919157      5.172708      4.568038
  N      -3.730583      4.630886      4.899117
  C      -2.599997      4.995310      5.467840
  C      -3.075859      6.862261      3.116963
  C     -10.099777     -1.633112      7.142723
  C      -8.891081     -2.174280      6.366814
  C      -8.835492     -1.646287      4.956160
  C      -9.606892     -2.225348      3.939365
  C      -9.606589     -1.693354      2.647332
  C      -8.846830     -0.564534      2.354973
  C      -8.054432      0.024710      3.352825
  C      -7.279745      1.255049      2.984993
  O      -7.507717      1.875140      1.948409
  N      -6.202698      1.613326      3.786017
  C      -6.259658      2.055500      4.985396
  C      -8.046570     -0.535633      4.638296
  H      -3.967268     -5.070540      7.449838
  H      -3.314749     -3.445597      7.742615
  H      -4.170954     -4.307348      9.045172
  H      -6.314807     -4.177310      7.755977
  H      -5.662620     -2.560187      8.043739
  H      -6.554655     -5.044095      5.506256
  H      -6.553646     -4.607700      3.062409
  H      -5.490130     -2.528343      2.165971
  H      -2.063195     -1.157826      4.949596
  H      -4.495457     -1.336695      6.181879
  H      -0.649387      7.670785     -0.317679
  H      -1.948938      6.574909      0.217881
  H      -2.340500      8.228253     -0.298120
  H      -0.651147      7.501628      2.181090
  H      -1.050575      9.147624      1.670769
  H      -3.315039     10.059347      2.003430
  H      -5.493428      9.892070      3.180724
  H      -6.150956      7.751668      4.296816
  H      -2.346512      6.022312      5.774045
  H      -2.406627      6.000197      3.068384
  H     -11.041263     -1.915423      6.650116
  H     -10.069418     -0.534939      7.197290
  H     -10.119478     -2.028646      8.168457
  H      -8.930642     -3.275047      6.347287
  H      -7.963292     -1.901482      6.892535
  H     -10.213091     -3.106891      4.162856
  H     -10.208413     -2.161181      1.866314
  H      -8.848437     -0.120599      1.359302
  H      -7.205386      2.269189      5.510549
  H      -7.412534     -0.112698      5.418410
  N      -3.193469      2.522723      3.276550
  N      -3.335902      2.311683      2.017846
  H      -3.935498      1.493165      1.797117
  H      -2.518996      2.480803      1.425131
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.375522998432
  N      -1.753865      0.940375      5.481097
  Mo     -3.236182      2.464088      5.031027
  N      -5.127685      2.327633      5.707435
  C      -5.308006      2.909381      7.043955
  C      -4.389881      2.182069      8.019335
  N      -2.989593      2.237379      7.515089
  C      -2.220010      1.000305      7.828023
  C      -1.124849      0.758813      6.779663
  C      -2.273918      3.442628      8.028729
  C      -1.202924      3.924929      7.041956
  N      -1.838532      3.946879      5.732562
  H      -0.266455      1.427024      6.898938
  H      -0.749180     -0.273233      6.885446
  H      -1.813180      1.041705      8.852992
  H      -2.923539      0.157873      7.775930
  H      -0.881515      4.941408      7.325984
  H      -0.311185      3.292236      7.029770
  H      -3.017936      4.244674      8.138686
  H      -1.851651      3.236370      9.026744
  H      -6.356431      2.800843      7.361680
  H      -5.089956      3.989566      7.022287
  H      -4.687844      1.126675      8.069613
  H      -4.470649      2.608723      9.032650
  C      -4.157106     -4.113268      7.942081
  C      -5.486345     -3.499572      7.480913
  C      -5.507471     -3.224444      5.998695
  C      -6.094062     -4.125294      5.099479
  C      -6.096048     -3.877102      3.723345
  C      -5.497040     -2.729228      3.218633
  C      -4.891510     -1.817879      4.100757
  C      -4.274629     -0.595165      3.533810
  O      -4.385001     -0.285253      2.348226
  N      -3.558034      0.226085      4.437318
  C      -2.413598     -0.111875      4.981193
  C      -4.912687     -2.070202      5.481419
  C      -1.580900      7.641628      0.235008
  C      -1.407503      8.116699      1.685254
  C      -2.698798      8.043058      2.459297
  C      -3.585220      9.128325      2.498259
  C      -4.818748      9.031935      3.149927
  C      -5.191815      7.845080      3.772548
  C      -4.308614      6.753598      3.766979
  C      -4.750853      5.485145      4.406921
  O      -5.924802      5.161261      4.526753
  N      -3.738354      4.629858      4.890053
  C      -2.617181      5.001101      5.472759
  C      -3.072072      6.861970      3.110374
  C     -10.103133     -1.623072      7.169112
  C      -8.899416     -2.172591      6.390880
  C      -8.847584     -1.651859      4.977476
  C      -9.628732     -2.229101      3.967090
  C      -9.628391     -1.704236      2.672132
  C      -8.859468     -0.584142      2.370299
  C      -8.058611      0.003765      3.362032
  C      -7.276685      1.227499      2.987740
  O      -7.500066      1.840912      1.946149
  N      -6.202140      1.590302      3.789473
  C      -6.258155      2.041396      4.985533
  C      -8.050590     -0.549697      4.650348
  H      -3.965122     -5.065250      7.426720
  H      -3.314997     -3.439771      7.722248
  H      -4.167735     -4.305933      9.024146
  H      -6.313307     -4.178706      7.737812
  H      -5.665239     -2.560409      8.029773
  H      -6.572319     -5.028239      5.486528
  H      -6.575054     -4.583822      3.044372
  H      -5.498080     -2.510413      2.151132
  H      -2.040399     -1.148858      4.938997
  H      -4.485683     -1.336694      6.167723
  H      -0.629230      7.697118     -0.311913
  H      -1.936365      6.600930      0.204185
  H      -2.318072      8.261758     -0.294730
  H      -0.644860      7.498263      2.184311
  H      -1.034827      9.152355      1.691685
  H      -3.306493     10.062321      2.004514
  H      -5.492588      9.889861      3.166720
  H      -6.156749      7.745218      4.270222
  H      -2.374441      6.030069      5.781003
  H      -2.401510      6.000746      3.064789
  H     -11.047467     -1.905369      6.682035
  H     -10.068657     -0.524716      7.216656
  H     -10.119334     -2.012633      8.197153
  H      -8.943200     -3.273306      6.377138
  H      -7.968731     -1.899817      6.911293
  H     -10.242702     -3.103345      4.197909
  H     -10.237479     -2.170493      1.895796
  H      -8.861041     -0.145687      1.372196
  H      -7.204173      2.256143      5.509609
  H      -7.408339     -0.129515      5.425238
  N      -3.170421      2.519486      3.277398
  N      -3.293883      2.287475      2.020352
  H      -3.871749      1.447594      1.804868
  H      -2.478327      2.479338      1.432476
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.376494131979
  N      -1.760516      0.946833      5.473321
  Mo     -3.237365      2.467429      5.027627
  N      -5.130472      2.332754      5.698318
  C      -5.307926      2.908157      7.037841
  C      -4.395994      2.168980      8.009344
  N      -2.993800      2.234456      7.512907
  C      -2.215993      1.001747      7.822819
  C      -1.124572      0.767655      6.768598
  C      -2.290478      3.444325      8.032246
  C      -1.221235      3.938858      7.049570
  N      -1.852801      3.957744      5.738212
  H      -0.270858      1.442805      6.884140
  H      -0.741512     -0.261858      6.871604
  H      -1.804361      1.045582      8.845633
  H      -2.914574      0.155079      7.773798
  H      -0.908642      4.957049      7.336693
  H      -0.325016      3.311793      7.039887
  H      -3.041517      4.239609      8.143848
  H      -1.867813      3.238649      9.030193
  H      -6.357753      2.807493      7.353694
  H      -5.081918      3.987142      7.024017
  H      -4.692654      1.112433      8.040847
  H      -4.483537      2.579758      9.028818
  C      -4.152819     -4.109481      7.929088
  C      -5.484987     -3.499221      7.471730
  C      -5.510362     -3.223432      5.989694
  C      -6.101892     -4.121599      5.091251
  C      -6.107623     -3.871924      3.715310
  C      -5.507055     -2.725456      3.209648
  C      -4.896223     -1.816458      4.090951
  C      -4.274091     -0.597097      3.524326
  O      -4.381285     -0.289954      2.336298
  N      -3.560142      0.224603      4.427027
  C      -2.413535     -0.108116      4.969530
  C      -4.914101     -2.070088      5.471557
  C      -1.551974      7.660964      0.248431
  C      -1.389218      8.127491      1.702802
  C      -2.687048      8.051037      2.465573
  C      -3.573435      9.136515      2.501324
  C      -4.812671      9.037802      3.141699
  C      -5.191643      7.848165      3.755680
  C      -4.308453      6.756719      3.753434
  C      -4.756352      5.485069      4.383566
  O      -5.930908      5.157179      4.483783
  N      -3.748102      4.633068      4.880926
  C      -2.632589      5.008587      5.471673
  C      -3.066045      6.867547      3.108725
  C     -10.100587     -1.625357      7.193278
  C      -8.898393     -2.174145      6.411867
  C      -8.853171     -1.658382      4.996358
  C      -9.639745     -2.238385      3.991694
  C      -9.643300     -1.719954      2.694153
  C      -8.872633     -0.603379      2.383472
  C      -8.067407     -0.012768      3.369594
  C      -7.284105      1.208261      2.991471
  O      -7.507673      1.820738      1.949448
  N      -6.208268      1.570017      3.792284
  C      -6.262189      2.040889      4.980531
  C      -8.055842     -0.558988      4.661032
  H      -3.960529     -5.061330      7.413610
  H      -3.313008     -3.434209      7.706204
  H      -4.159803     -4.301481      9.011302
  H      -6.309645     -4.180466      7.730501
  H      -5.664926     -2.560551      8.021081
  H      -6.581502     -5.023705      5.478586
  H      -6.590998     -4.576496      3.037225
  H      -5.510018     -2.507053      2.142055
  H      -2.025891     -1.139383      4.919740
  H      -4.483613     -1.337441      6.156702
  H      -0.595863      7.718241     -0.290554
  H      -1.908492      6.620872      0.208961
  H      -2.284092      8.285135     -0.283544
  H      -0.631497      7.504849      2.204004
  H      -1.015488      9.162665      1.717873
  H      -3.289839     10.072538      2.014232
  H      -5.486460      9.895807      3.156569
  H      -6.161337      7.746094      4.243584
  H      -2.396092      6.038161      5.782731
  H      -2.395358      6.006209      3.066135
  H     -11.046061     -1.912362      6.711234
  H     -10.069067     -0.526762      7.236494
  H     -10.110724     -2.011400      8.222699
  H      -8.939525     -3.274988      6.401601
  H      -7.966454     -1.896608      6.927377
  H     -10.255251     -3.109790      4.229131
  H     -10.256360     -2.188586      1.922401
  H      -8.876548     -0.170232      1.383045
  H      -7.208147      2.268203      5.499311
  H      -7.408929     -0.135844      5.430409
  N      -3.159453      2.515162      3.273540
  N      -3.266563      2.259025      2.019968
  H      -3.828964      1.401192      1.816443
  H      -2.451232      2.459270      1.434373
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.376693984297
  N      -1.765146      0.952699      5.463869
  Mo     -3.237676      2.469635      5.027953
  N      -5.133336      2.339192      5.689933
  C      -5.310794      2.906390      7.032470
  C      -4.401700      2.156691      7.997943
  N      -2.999103      2.232221      7.504083
  C      -2.213145      1.004985      7.815297
  C      -1.124156      0.776167      6.757180
  C      -2.308810      3.447350      8.030088
  C      -1.236964      3.950699      7.055178
  N      -1.860978      3.967158      5.739549
  H      -0.274144      1.456784      6.868952
  H      -0.735516     -0.251350      6.858699
  H      -1.798907      1.053221      8.836637
  H      -2.906463      0.153830      7.769140
  H      -0.932138      4.970260      7.345332
  H      -0.337198      3.328210      7.051251
  H      -3.066604      4.236788      8.137399
  H      -1.891792      3.243700      9.030771
  H      -6.361408      2.808420      7.346706
  H      -5.081439      3.984959      7.027015
  H      -4.697185      1.099369      8.010969
  H      -4.491443      2.550865      9.023789
  C      -4.143622     -4.116644      7.922200
  C      -5.478964     -3.509924      7.469588
  C      -5.509313     -3.232690      5.987933
  C      -6.105096     -4.128452      5.090108
  C      -6.114484     -3.876936      3.714403
  C      -5.513673     -2.730920      3.208412
  C      -4.899437     -1.823654      4.089217
  C      -4.275705     -0.605463      3.524215
  O      -4.379192     -0.300777      2.333846
  N      -3.566379      0.218382      4.426150
  C      -2.415009     -0.106106      4.960683
  C      -4.913250     -2.079201      5.469616
  C      -1.522619      7.671056      0.263726
  C      -1.374531      8.142396      1.718082
  C      -2.678056      8.061544      2.470755
  C      -3.565571      9.146062      2.503640
  C      -4.809394      9.044187      3.134510
  C      -5.191656      7.852316      3.741948
  C      -4.307500      6.761632      3.742826
  C      -4.759420      5.488108      4.367185
  O      -5.934794      5.159356      4.454979
  N      -3.755855      4.637114      4.875154
  C      -2.642706      5.015376      5.469669
  C      -3.060570      6.875389      3.107413
  C     -10.094086     -1.621471      7.209799
  C      -8.894591     -2.169974      6.424162
  C      -8.855075     -1.656894      5.007364
  C      -9.647297     -2.238123      4.007691
  C      -9.655940     -1.723765      2.708549
  C      -8.883590     -0.610101      2.390731
  C      -8.073324     -0.018668      3.371820
  C      -7.289151      1.200133      2.990644
  O      -7.514730      1.814432      1.950267
  N      -6.210197      1.558524      3.789465
  C      -6.264084      2.045582      4.970727
  C      -8.057586     -0.559760      4.665631
  H      -3.950643     -5.067975      7.406031
  H      -3.306572     -3.439020      7.696111
  H      -4.146123     -4.308582      9.004442
  H      -6.301497     -4.192875      7.730393
  H      -5.659628     -2.571931      8.019859
  H      -6.584788     -5.030515      5.477442
  H      -6.600884     -4.579990      3.036930
  H      -5.518006     -2.512921      2.140761
  H      -2.010167     -1.130376      4.903541
  H      -4.479011     -1.348344      6.154296
  H      -0.562320      7.731979     -0.267385
  H      -1.872981      6.629014      0.223811
  H      -2.253508      8.289917     -0.276074
  H      -0.617507      7.525351      2.227170
  H      -1.006740      9.179691      1.732779
  H      -3.278897     10.083893      2.021886
  H      -5.484101      9.901500      3.147326
  H      -6.164912      7.747759      4.222154
  H      -2.409343      6.044995      5.783069
  H      -2.389053      6.014562      3.067114
  H     -11.041379     -1.910046      6.732300
  H     -10.063725     -0.522807      7.251734
  H     -10.099132     -2.006415      8.239658
  H      -8.934725     -3.270879      6.415370
  H      -7.960747     -1.890485      6.935178
  H     -10.263756     -3.107399      4.250452
  H     -10.273663     -2.193505      1.941236
  H      -8.890607     -0.180406      1.388812
  H      -7.210916      2.286044      5.481854
  H      -7.407327     -0.133068      5.430149
  N      -3.160169      2.506804      3.271958
  N      -3.266462      2.231253      2.022175
  H      -3.825117      1.363625      1.832288
  H      -2.458007      2.440515      1.430075
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.376867295246
  N      -1.771742      0.956783      5.450953
  Mo     -3.237508      2.471954      5.024149
  N      -5.135117      2.346950      5.681242
  C      -5.313335      2.908114      7.026263
  C      -4.404827      2.151072      7.988193
  N      -3.000420      2.231607      7.498485
  C      -2.206253      1.009020      7.805574
  C      -1.122270      0.784450      6.740528
  C      -2.316577      3.450685      8.025914
  C      -1.244044      3.958031      7.054107
  N      -1.867517      3.974949      5.737668
  H      -0.274414      1.468748      6.845869
  H      -0.728488     -0.241362      6.839665
  H      -1.785878      1.060296      8.824097
  H      -2.895031      0.153834      7.764180
  H      -0.942055      4.978393      7.344476
  H      -0.342023      3.338715      7.052011
  H      -3.077787      4.237143      8.130316
  H      -1.903338      3.247853      9.028288
  H      -6.364450      2.808772      7.338500
  H      -5.083412      3.986504      7.027188
  H      -4.700966      1.093755      7.988388
  H      -4.494400      2.533881      9.018285
  C      -4.137009     -4.122144      7.926133
  C      -5.473350     -3.514188      7.478872
  C      -5.510664     -3.239005      5.996992
  C      -6.115898     -4.132757      5.103693
  C      -6.132322     -3.882420      3.727803
  C      -5.529919     -2.739351      3.217406
  C      -4.906903     -1.833825      4.093760
  C      -4.282743     -0.618474      3.525083
  O      -4.392083     -0.314689      2.334112
  N      -3.573427      0.208788      4.421732
  C      -2.416372     -0.105328      4.946136
  C      -4.912765     -2.088343      5.474309
  C      -1.492423      7.684008      0.285388
  C      -1.363419      8.162679      1.738958
  C      -2.673954      8.075666      2.478621
  C      -3.565914      9.156470      2.505601
  C      -4.815175      9.048276      3.124718
  C      -5.198038      7.853879      3.726611
  C      -4.309488      6.766726      3.733273
  C      -4.761712      5.490742      4.352839
  O      -5.936845      5.158160      4.430787
  N      -3.760673      4.641553      4.868190
  C      -2.648439      5.021851      5.464796
  C      -3.057728      6.886525      3.109067
  C     -10.083021     -1.631864      7.217121
  C      -8.889681     -2.179367      6.422170
  C      -8.855946     -1.660391      5.007134
  C      -9.656149     -2.235709      4.010398
  C      -9.672142     -1.717151      2.713126
  C      -8.897962     -0.604986      2.394043
  C      -8.079642     -0.019743      3.371839
  C      -7.294624      1.197736      2.989261
  O      -7.520349      1.815281      1.951081
  N      -6.210290      1.548605      3.785869
  C      -6.265004      2.053362      4.959663
  C      -8.057288     -0.564563      4.664470
  H      -3.947720     -5.075003      7.411401
  H      -3.300235     -3.446238      7.693976
  H      -4.133917     -4.311505      9.008817
  H      -6.296767     -4.193879      7.745116
  H      -5.649531     -2.574623      8.027959
  H      -6.597152     -5.032429      5.494628
  H      -6.625766     -4.584000      3.053918
  H      -5.539377     -2.523410      2.149406
  H      -1.993580     -1.122126      4.883428
  H      -4.470767     -1.359606      6.156242
  H      -0.527276      7.750589     -0.236222
  H      -1.833663      6.638916      0.245561
  H      -2.222678      8.294585     -0.264621
  H      -0.606831      7.554193      2.258905
  H      -1.003593      9.202801      1.752578
  H      -3.278308     10.096345      2.028443
  H      -5.493387      9.902866      3.132799
  H      -6.175037      7.744577      4.198010
  H      -2.414606      6.050963      5.779413
  H      -2.382912      6.028130      3.072430
  H     -11.034122     -1.914918      6.743869
  H     -10.049933     -0.533536      7.265720
  H     -10.083305     -2.022683      8.244818
  H      -8.932623     -3.280096      6.408047
  H      -7.951927     -1.905489      6.929176
  H     -10.273561     -3.104051      4.254155
  H     -10.296924     -2.182548      1.948938
  H      -8.910061     -0.171919      1.393605
  H      -7.211813      2.310467      5.462858
  H      -7.402582     -0.139428      5.425846
  N      -3.159450      2.498693      3.268221
  N      -3.260022      2.199473      2.023831
  H      -3.797388      1.312986      1.854100
  H      -2.456874      2.415422      1.427443
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.377051051376
  N      -1.774177      0.958888      5.440739
  Mo     -3.235443      2.471492      5.023767
  N      -5.134001      2.350186      5.677470
  C      -5.313936      2.905922      7.024358
  C      -4.401943      2.147916      7.982882
  N      -2.998284      2.233782      7.491654
  C      -2.197076      1.016201      7.798274
  C      -1.118104      0.791700      6.727764
  C      -2.320535      3.457265      8.018302
  C      -1.246326      3.964806      7.049117
  N      -1.867464      3.980476      5.730737
  H      -0.271179      1.478099      6.826222
  H      -0.720853     -0.232795      6.827409
  H      -1.771162      1.072676      8.814140
  H      -2.882336      0.157761      7.763938
  H      -0.946374      4.986056      7.338748
  H      -0.342737      3.347980      7.050034
  H      -3.085074      4.241219      8.116452
  H      -1.912212      3.257924      9.023392
  H      -6.364316      2.799437      7.336493
  H      -5.088815      3.985204      7.028816
  H      -4.695989      1.089999      7.977052
  H      -4.489068      2.525090      9.015118
  C      -4.132790     -4.133877      7.933140
  C      -5.469882     -3.526981      7.487176
  C      -5.509919     -3.254089      6.004853
  C      -6.119348     -4.147888      5.114368
  C      -6.136943     -3.900346      3.737899
  C      -5.532529     -2.759604      3.224543
  C      -4.906624     -1.853883      4.098370
  C      -4.282398     -0.639892      3.528197
  O      -4.385312     -0.341806      2.334840
  N      -3.578755      0.193495      4.422935
  C      -2.415431     -0.108055      4.938587
  C      -4.910254     -2.105848      5.479283
  C      -1.462012      7.691239      0.309022
  C      -1.356600      8.183149      1.759803
  C      -2.674483      8.087472      2.485197
  C      -3.573098      9.162712      2.504800
  C      -4.827445      9.046413      3.112330
  C      -5.208172      7.849670      3.710592
  C      -4.313267      6.767722      3.724305
  C      -4.762305      5.490182      4.342951
  O      -5.937187      5.154856      4.417882
  N      -3.762122      4.643179      4.862129
  C      -2.649991      5.026054      5.456454
  C      -3.057165      6.895217      3.110691
  C     -10.079840     -1.631076      7.218390
  C      -8.889099     -2.176805      6.419097
  C      -8.857951     -1.653515      5.005478
  C      -9.662000     -2.225259      4.009631
  C      -9.682699     -1.702669      2.714084
  C      -8.908522     -0.590087      2.395835
  C      -8.085813     -0.009038      3.372414
  C      -7.298872      1.206837      2.989064
  O      -7.527902      1.830548      1.955524
  N      -6.207031      1.546404      3.781697
  C      -6.262217      2.061051      4.951199
  C      -8.059484     -0.557596      4.663667
  H      -3.943681     -5.087631      7.419969
  H      -3.296793     -3.457904      7.697877
  H      -4.127130     -4.321195      9.016163
  H      -6.293385     -4.205431      7.756241
  H      -5.644940     -2.586314      8.034859
  H      -6.602004     -5.045725      5.507800
  H      -6.632823     -4.602312      3.066206
  H      -5.543130     -2.545798      2.156162
  H      -1.972004     -1.116203      4.875040
  H      -4.462966     -1.378930      6.159569
  H      -0.491684      7.765581     -0.201838
  H      -1.789704      6.641627      0.273048
  H      -2.193054      8.288364     -0.254591
  H      -0.598890      7.588596      2.294205
  H      -1.009143      9.227520      1.768952
  H      -3.286599     10.104609      2.030974
  H      -5.510825      9.896927      3.114435
  H      -6.188190      7.734532      4.174237
  H      -2.415933      6.055566      5.769436
  H      -2.376920      6.040906      3.079145
  H     -11.032568     -1.910840      6.746378
  H     -10.045831     -0.532965      7.272004
  H     -10.078838     -2.026000      8.244567
  H      -8.932753     -3.277514      6.401525
  H      -7.949748     -1.905974      6.924878
  H     -10.278896     -3.094123      4.252854
  H     -10.311137     -2.165320      1.951249
  H      -8.923714     -0.154274      1.396624
  H      -7.208956      2.329535      5.448944
  H      -7.402804     -0.133111      5.423756
  N      -3.168807      2.487215      3.266270
  N      -3.280726      2.178676      2.025201
  H      -3.824174      1.293676      1.863124
  H      -2.493282      2.408737      1.413642
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.377255973904
  N      -1.769790      0.961740      5.437934
  Mo     -3.229963      2.474268      5.027802
  N      -5.128450      2.345531      5.676888
  C      -5.314011      2.897694      7.024731
  C      -4.398819      2.142903      7.981984
  N      -2.996602      2.236303      7.489520
  C      -2.190572      1.021704      7.796169
  C      -1.112523      0.798405      6.724825
  C      -2.325895      3.462533      8.019925
  C      -1.250354      3.973416      7.054943
  N      -1.867581      3.987545      5.734805
  H      -0.267217      1.487145      6.821395
  H      -0.711688     -0.224538      6.826352
  H      -1.762797      1.080727      8.811144
  H      -2.873116      0.160948      7.765214
  H      -0.954402      4.995479      7.346071
  H      -0.344466      3.360064      7.057585
  H      -3.094553      4.243011      8.113338
  H      -1.922147      3.264645      9.027098
  H      -6.363686      2.781913      7.335476
  H      -5.095683      3.978278      7.030421
  H      -4.687141      1.083454      7.975295
  H      -4.487603      2.519266      9.014282
  C      -4.135479     -4.151901      7.925973
  C      -5.471645     -3.541920      7.481551
  C      -5.512068     -3.264984      5.999934
  C      -6.130078     -4.152245      5.108583
  C      -6.148725     -3.901368      3.732726
  C      -5.537402     -2.763449      3.220958
  C      -4.903215     -1.864664      4.095802
  C      -4.273398     -0.652418      3.527786
  O      -4.372710     -0.354147      2.334018
  N      -3.573555      0.182327      4.423867
  C      -2.407153     -0.109080      4.935452
  C      -4.905199     -2.120085      5.475937
  C      -1.447205      7.703052      0.316537
  C      -1.356644      8.200157      1.766424
  C      -2.678349      8.095785      2.483758
  C      -3.583120      9.165878      2.499294
  C      -4.839923      9.042217      3.100223
  C      -5.216894      7.843281      3.696213
  C      -4.316290      6.766100      3.714022
  C      -4.761887      5.486672      4.331423
  O      -5.936048      5.147849      4.403654
  N      -3.761169      4.643782      4.855771
  C      -2.652443      5.031156      5.455866
  C      -3.057823      6.900815      3.106488
  C     -10.082863     -1.612631      7.224648
  C      -8.893194     -2.165292      6.428807
  C      -8.859029     -1.646313      5.013667
  C      -9.665219     -2.217757      4.019298
  C      -9.684493     -1.697766      2.722653
  C      -8.907285     -0.588002      2.402294
  C      -8.081758     -0.007451      3.377232
  C      -7.291037      1.204396      2.987619
  O      -7.519844      1.825273      1.952619
  N      -6.196490      1.542486      3.777972
  C      -6.254859      2.055259      4.948095
  C      -8.056692     -0.554127      4.669224
  H      -3.947334     -5.104440      7.410176
  H      -3.298403     -3.476399      7.692916
  H      -4.130120     -4.342370      9.008456
  H      -6.295888     -4.220248      7.748697
  H      -5.645565     -2.602755      8.032294
  H      -6.618588     -5.047327      5.501073
  H      -6.651046     -4.598166      3.060432
  H      -5.549918     -2.545568      2.153442
  H      -1.952406     -1.112560      4.876211
  H      -4.450180     -1.398828      6.157028
  H      -0.474011      7.784290     -0.187759
  H      -1.765479      6.650578      0.281050
  H      -2.179376      8.292177     -0.254043
  H      -0.597438      7.614184      2.308282
  H      -1.018151      9.247473      1.774889
  H      -3.299601     10.109632      2.027327
  H      -5.527976      9.888980      3.098866
  H      -6.198323      7.722823      4.155515
  H      -2.422493      6.062146      5.766829
  H      -2.372394      6.050537      3.077894
  H     -11.036033     -1.890031      6.752062
  H     -10.044847     -0.514465      7.275191
  H     -10.085551     -2.004284      8.252110
  H      -8.940592     -3.265959      6.415123
  H      -7.953449     -1.896755      6.935148
  H     -10.284792     -3.084096      4.264695
  H     -10.314773     -2.159974      1.961045
  H      -8.921695     -0.153950      1.402315
  H      -7.202340      2.319054      5.447124
  H      -7.398072     -0.130867      5.428553
  N      -3.165659      2.480472      3.269543
  N      -3.285011      2.156940      2.033247
  H      -3.814430      1.260906      1.883167
  H      -2.512723      2.405205      1.409721
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.377476804968
  N      -1.774084      0.960376      5.436664
  Mo     -3.229378      2.480675      5.031517
  N      -5.124389      2.342277      5.682851
  C      -5.315601      2.893507      7.031080
  C      -4.390859      2.151888      7.989114
  N      -2.991248      2.246630      7.490446
  C      -2.184239      1.031430      7.794799
  C      -1.111217      0.802131      6.720599
  C      -2.317602      3.472182      8.018675
  C      -1.243071      3.977455      7.051250
  N      -1.863596      3.993462      5.733051
  H      -0.263290      1.488535      6.811445
  H      -0.710728     -0.220764      6.826036
  H      -1.750793      1.092140      8.807560
  H      -2.867844      0.171390      7.771261
  H      -0.942607      4.998643      7.341602
  H      -0.338377      3.362636      7.049375
  H      -3.085381      4.253939      8.108411
  H      -1.915071      3.275206      9.026477
  H      -6.362411      2.759316      7.343610
  H      -5.111212      3.976651      7.032916
  H      -4.672426      1.090803      7.997467
  H      -4.477840      2.541610      9.016529
  C      -4.138939     -4.171253      7.933929
  C      -5.472524     -3.556297      7.488594
  C      -5.512774     -3.280913      6.006741
  C      -6.135396     -4.167979      5.117785
  C      -6.155705     -3.919243      3.741704
  C      -5.542493     -2.782999      3.227479
  C      -4.904087     -1.885587      4.100072
  C      -4.275452     -0.673203      3.528791
  O      -4.379754     -0.374483      2.336572
  N      -3.578677      0.166724      4.423913
  C      -2.406836     -0.112890      4.934569
  C      -4.902955     -2.139413      5.480118
  C      -1.432457      7.707540      0.323990
  C      -1.357101      8.217929      1.769877
  C      -2.681710      8.106541      2.480919
  C      -3.592402      9.171627      2.492828
  C      -4.850663      9.041340      3.089546
  C      -5.222845      7.841071      3.685616
  C      -4.316526      6.768640      3.707330
  C      -4.756870      5.488753      4.327176
  O      -5.929986      5.145647      4.399442
  N      -3.754041      4.648974      4.851692
  C      -2.648531      5.038047      5.451365
  C      -3.057290      6.909857      3.102714
  C     -10.080337     -1.612484      7.213871
  C      -8.893756     -2.170423      6.417279
  C      -8.856478     -1.645060      5.004648
  C      -9.663901     -2.209519      4.007260
  C      -9.683561     -1.680572      2.714186
  C      -8.906889     -0.568538      2.401591
  C      -8.078541      0.005066      3.379268
  C      -7.289026      1.219200      2.990932
  O      -7.525484      1.847593      1.962895
  N      -6.187797      1.548887      3.777228
  C      -6.249426      2.053839      4.950971
  C      -8.052215     -0.552245      4.666334
  H      -3.953477     -5.124390      7.418227
  H      -3.298961     -3.498771      7.701932
  H      -4.134998     -4.362020      9.016381
  H      -6.299009     -4.231936      7.755848
  H      -5.643079     -2.616544      8.039406
  H      -6.626216     -5.060607      5.512985
  H      -6.660824     -4.615781      3.071207
  H      -5.557674     -2.563537      2.160295
  H      -1.948134     -1.115307      4.884720
  H      -4.442520     -1.420131      6.159668
  H      -0.457091      7.795236     -0.174953
  H      -1.738886      6.651272      0.295066
  H      -2.167443      8.283679     -0.256240
  H      -0.595039      7.645369      2.322233
  H      -1.029436      9.268715      1.772114
  H      -3.312948     10.116615      2.020850
  H      -5.543231      9.884424      3.084463
  H      -6.204512      7.715902      4.143114
  H      -2.418788      6.070752      5.756150
  H      -2.366999      6.063493      3.075462
  H     -11.034841     -1.880444      6.738412
  H     -10.034285     -0.514820      7.269565
  H     -10.088862     -2.008228      8.239795
  H      -8.948293     -3.270696      6.399748
  H      -7.952602     -1.911613      6.926285
  H     -10.283449     -3.077250      4.247656
  H     -10.314880     -2.137152      1.949993
  H      -8.923192     -0.126467      1.405167
  H      -7.196933      2.305706      5.455946
  H      -7.392058     -0.136533      5.428892
  N      -3.175478      2.479338      3.273080
  N      -3.313121      2.152714      2.040891
  H      -3.838394      1.255823      1.893812
  H      -2.562556      2.416570      1.398081
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.377681492957
  N      -1.783760      0.963156      5.436883
  Mo     -3.230474      2.487289      5.036247
  N      -5.124044      2.344950      5.686261
  C      -5.318371      2.891283      7.036269
  C      -4.392789      2.150459      7.993448
  N      -2.992798      2.250342      7.497872
  C      -2.182832      1.035541      7.797082
  C      -1.115110      0.807289      6.717661
  C      -2.322767      3.476503      8.027219
  C      -1.250216      3.986351      7.060174
  N      -1.869593      4.002021      5.741798
  H      -0.268465      1.496102      6.804589
  H      -0.711322     -0.214216      6.823214
  H      -1.743992      1.096553      8.807579
  H      -2.865620      0.174961      7.777524
  H      -0.951948      5.007418      7.353032
  H      -0.344340      3.372861      7.057154
  H      -3.093157      4.255629      8.118383
  H      -1.918290      3.279649      9.034293
  H      -6.364777      2.751725      7.348070
  H      -5.117643      3.975318      7.041891
  H      -4.670566      1.088480      8.001044
  H      -4.484451      2.539940      9.020744
  C      -4.134762     -4.189168      7.926182
  C      -5.468524     -3.571821      7.484443
  C      -5.511286     -3.293079      6.003353
  C      -6.138922     -4.176677      5.114367
  C      -6.162676     -3.925397      3.738946
  C      -5.548220     -2.789736      3.225013
  C      -4.904799     -1.895662      4.097468
  C      -4.274009     -0.684593      3.525908
  O      -4.376679     -0.387608      2.332547
  N      -3.579198      0.157447      4.419418
  C      -2.408351     -0.112914      4.927078
  C      -4.899476     -2.152352      5.477049
  C      -1.415695      7.715206      0.329264
  C      -1.350751      8.224822      1.775949
  C      -2.679880      8.109903      2.477928
  C      -3.594173      9.172098      2.482049
  C      -4.856374      9.038256      3.069622
  C      -5.229036      7.837195      3.663996
  C      -4.319280      6.767871      3.693595
  C      -4.759201      5.487016      4.311246
  O      -5.931279      5.138456      4.374156
  N      -3.756806      4.652197      4.844033
  C      -2.654679      5.044719      5.454883
  C      -3.056032      6.912895      3.098320
  C     -10.068302     -1.606461      7.222641
  C      -8.887979     -2.168683      6.419299
  C      -8.856057     -1.640753      5.007613
  C      -9.670423     -2.199812      4.012829
  C      -9.693352     -1.668151      2.720835
  C      -8.913627     -0.558756      2.406878
  C      -8.078989      0.010093      3.382191
  C      -7.287710      1.223443      2.994338
  O      -7.526119      1.854829      1.968905
  N      -6.184303      1.549312      3.779756
  C      -6.247965      2.057633      4.952211
  C      -8.049155     -0.550265      4.667626
  H      -3.951300     -5.141187      7.407760
  H      -3.294405     -3.517223      7.694804
  H      -4.129650     -4.382613      9.008143
  H      -6.294751     -4.247983      7.751177
  H      -5.637417     -2.633444      8.038002
  H      -6.631168     -5.068593      5.509348
  H      -6.671612     -4.619341      3.068673
  H      -5.565617     -2.567626      2.158394
  H      -1.936196     -1.109399      4.883239
  H      -4.434469     -1.435457      6.156025
  H      -0.437356      7.805572     -0.163303
  H      -1.719351      6.658197      0.298153
  H      -2.148388      8.289861     -0.255279
  H      -0.591236      7.653294      2.332796
  H      -1.025500      9.276337      1.781349
  H      -3.314515     10.117566      2.011206
  H      -5.551648      9.879018      3.058603
  H      -6.213663      7.708887      4.114187
  H      -2.429733      6.078840      5.758400
  H      -2.362726      6.068810      3.076700
  H     -11.026082     -1.869516      6.751116
  H     -10.016619     -0.509120      7.279122
  H     -10.073819     -2.003405      8.248075
  H      -8.947559     -3.268626      6.400405
  H      -7.943346     -1.914655      6.924280
  H     -10.292394     -3.065449      4.254345
  H     -10.329459     -2.120624      1.958187
  H      -8.932746     -0.114451      1.411497
  H      -7.196617      2.310482      5.454126
  H      -7.383031     -0.140371      5.428128
  N      -3.176877      2.480098      3.277367
  N      -3.315969      2.144295      2.048858
  H      -3.830595      1.238242      1.907935
  H      -2.577691      2.418149      1.396029
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.377956592657
  N      -1.811993      0.968005      5.441218
  Mo     -3.240784      2.503821      5.043753
  N      -5.130743      2.365663      5.695673
  C      -5.323742      2.914929      7.045231
  C      -4.400334      2.174426      8.003708
  N      -3.000001      2.270226      7.507247
  C      -2.192536      1.052359      7.804718
  C      -1.134444      0.817350      6.717433
  C      -2.325266      3.494553      8.033411
  C      -1.254166      4.001740      7.062823
  N      -1.876181      4.016787      5.746090
  H      -0.286847      1.506544      6.795279
  H      -0.731069     -0.203767      6.825853
  H      -1.746275      1.115905      8.811644
  H      -2.878371      0.194449      7.792898
  H      -0.951574      5.021596      7.354727
  H      -0.351198      3.383127      7.058338
  H      -3.093074      4.276153      8.127071
  H      -1.916813      3.297856      9.038818
  H      -6.370746      2.780233      7.357895
  H      -5.119654      3.998766      7.050452
  H      -4.680928      1.113379      8.015788
  H      -4.492695      2.568026      9.029674
  C      -4.131044     -4.227102      7.911629
  C      -5.465308     -3.607177      7.474786
  C      -5.509635     -3.320217      5.995470
  C      -6.133280     -4.202173      5.102306
  C      -6.160464     -3.943622      3.728596
  C      -5.553891     -2.801601      3.220082
  C      -4.914303     -1.908100      4.096272
  C      -4.291624     -0.691163      3.527980
  O      -4.405447     -0.388402      2.335656
  N      -3.600595      0.152812      4.418590
  C      -2.429842     -0.109828      4.929248
  C      -4.904636     -2.172688      5.474545
  C      -1.401483      7.708367      0.323053
  C      -1.333898      8.225443      1.767004
  C      -2.662890      8.116588      2.470325
  C      -3.572255      9.183110      2.474206
  C      -4.835133      9.055208      3.061399
  C      -5.213753      7.855444      3.654903
  C      -4.308823      6.782014      3.684771
  C      -4.755636      5.501794      4.299012
  O      -5.928026      5.153991      4.354199
  N      -3.756725      4.667838      4.839968
  C      -2.657061      5.059602      5.454062
  C      -3.044346      6.921659      3.091214
  C     -10.050658     -1.631598      7.229150
  C      -8.872120     -2.186051      6.416895
  C      -8.848818     -1.649688      5.008394
  C      -9.663249     -2.207104      4.012880
  C      -9.692667     -1.668533      2.723745
  C      -8.919702     -0.553612      2.413199
  C      -8.085997      0.014164      3.389648
  C      -7.303120      1.235671      3.012889
  O      -7.545432      1.875772      1.994065
  N      -6.197702      1.556413      3.798179
  C      -6.257694      2.075843      4.965590
  C      -8.049210     -0.552396      4.671913
  H      -3.948833     -5.176063      7.387327
  H      -3.290863     -3.554379      7.683767
  H      -4.125648     -4.426830      8.992422
  H      -6.290666     -4.285651      7.738209
  H      -5.633992     -2.672151      8.033729
  H      -6.620010     -5.098975      5.492949
  H      -6.666414     -4.636659      3.055178
  H      -5.573049     -2.574122      2.154633
  H      -1.949452     -1.102858      4.897600
  H      -4.443869     -1.455295      6.156012
  H      -0.423157      7.793996     -0.170321
  H      -1.707255      6.651988      0.298195
  H      -2.133319      8.281368     -0.264031
  H      -0.575194      7.654838      2.325667
  H      -1.006893      9.276396      1.766706
  H      -3.288103     10.127356      2.003773
  H      -5.526558      9.899051      3.050508
  H      -6.199755      7.730650      4.103039
  H      -2.432026      6.094557      5.754757
  H      -2.355032      6.074201      3.070073
  H     -11.009454     -1.895049      6.760131
  H     -10.001239     -0.534516      7.290587
  H     -10.049697     -2.034197      8.252269
  H      -8.928945     -3.285884      6.391415
  H      -7.926221     -1.931588      6.919131
  H     -10.280316     -3.076958      4.251584
  H     -10.327727     -2.120346      1.959920
  H      -8.943709     -0.103823      1.420375
  H      -7.205804      2.335822      5.464178
  H      -7.382133     -0.144364      5.432346
  N      -3.192103      2.483062      3.283326
  N      -3.331769      2.131357      2.060392
  H      -3.837962      1.216081      1.928519
  H      -2.601835      2.405857      1.398281
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.378319354938
  N      -1.863619      0.971530      5.455395
  Mo     -3.262268      2.530157      5.061465
  N      -5.147700      2.402697      5.711614
  C      -5.339564      2.959743      7.058683
  C      -4.418818      2.222366      8.021580
  N      -3.017936      2.304373      7.520344
  C      -2.220930      1.077934      7.820439
  C      -1.174780      0.826120      6.725449
  C      -2.330353      3.523193      8.041477
  C      -1.256963      4.019980      7.066959
  N      -1.881334      4.035695      5.751399
  H      -0.322558      1.511250      6.790623
  H      -0.777790     -0.196813      6.839608
  H      -1.768190      1.144729      8.823839
  H      -2.915652      0.227544      7.817033
  H      -0.943302      5.036824      7.356524
  H      -0.361890      3.389263      7.063243
  H      -3.089742      4.312966      8.137378
  H      -1.918668      3.325967      9.045392
  H      -6.387683      2.834910      7.372400
  H      -5.130673      4.043073      7.059618
  H      -4.707598      1.163880      8.047325
  H      -4.507303      2.627162      9.043680
  C      -4.116669     -4.291349      7.888771
  C      -5.452111     -3.665233      7.463925
  C      -5.502743     -3.366593      5.987459
  C      -6.117124     -4.248816      5.088686
  C      -6.150793     -3.980095      3.717266
  C      -5.560792     -2.826415      3.216699
  C      -4.931174     -1.930663      4.098340
  C      -4.326918     -0.701871      3.536120
  O      -4.462435     -0.388682      2.346350
  N      -3.642916      0.145067      4.421278
  C      -2.473405     -0.107917      4.940464
  C      -4.913909     -2.206362      5.474447
  C      -1.390626      7.685330      0.304449
  C      -1.308307      8.213513      1.743787
  C      -2.634085      8.121102      2.455592
  C      -3.531130      9.198070      2.461667
  C      -4.792725      9.085684      3.054510
  C      -5.182512      7.890783      3.650907
  C      -4.289195      6.807539      3.679202
  C      -4.748019      5.532229      4.294986
  O      -5.921935      5.191225      4.348971
  N      -3.753862      4.694452      4.840767
  C      -2.654130      5.081216      5.453859
  C      -3.025603      6.931959      3.081053
  C     -10.005519     -1.673636      7.233124
  C      -8.832546     -2.214031      6.402228
  C      -8.826214     -1.661765      4.999822
  C      -9.641070     -2.217161      4.003780
  C      -9.685988     -1.665365      2.720525
  C      -8.927769     -0.538821      2.415701
  C      -8.095294      0.027681      3.393081
  C      -7.330136      1.264456      3.035668
  O      -7.581693      1.920396      2.029115
  N      -6.224388      1.582588      3.822179
  C      -6.279016      2.114382      4.983246
  C      -8.042468     -0.550424      4.669643
  H      -3.940185     -5.236301      7.355434
  H      -3.276134     -3.618884      7.662472
  H      -4.107223     -4.500037      8.967837
  H      -6.277189     -4.344632      7.725668
  H      -5.616493     -2.734383      8.030639
  H      -6.591117     -5.155030      5.473231
  H      -6.649016     -4.674323      3.039306
  H      -5.582631     -2.592127      2.152786
  H      -1.991513     -1.100678      4.920442
  H      -4.462148     -1.486499      6.159507
  H      -0.414444      7.758031     -0.195216
  H      -1.705895      6.631719      0.290809
  H      -2.120887      8.259954     -0.282828
  H      -0.550951      7.640239      2.301276
  H      -0.972984      9.261728      1.732647
  H      -3.238171     10.138291      1.988755
  H      -5.474674      9.937157      3.045965
  H      -6.168688      7.776699      4.101554
  H      -2.424060      6.116446      5.750133
  H      -2.345938      6.076691      3.059790
  H     -10.967476     -1.936409      6.770470
  H      -9.959308     -0.577154      7.305026
  H      -9.990883     -2.087741      8.251390
  H      -8.885643     -3.313455      6.363672
  H      -7.883060     -1.960356      6.897808
  H     -10.247226     -3.096014      4.237402
  H     -10.320146     -2.116488      1.955643
  H      -8.963166     -0.078931      1.427812
  H      -7.226941      2.386082      5.475287
  H      -7.375496     -0.142460      5.429814
  N      -3.231421      2.489286      3.299745
  N      -3.375409      2.126574      2.081993
  H      -3.884699      1.208727      1.953117
  H      -2.653150      2.396936      1.409688
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.378752499404
  N      -1.915965      0.974225      5.472216
  Mo     -3.281157      2.555843      5.085077
  N      -5.162557      2.440919      5.731780
  C      -5.354761      3.006959      7.075370
  C      -4.435430      2.273756      8.043122
  N      -3.034764      2.340671      7.535047
  C      -2.248434      1.106810      7.839146
  C      -1.215320      0.834904      6.736396
  C      -2.334144      3.554825      8.050431
  C      -1.256073      4.037444      7.073095
  N      -1.882162      4.054129      5.758105
  H      -0.357449      1.514423      6.786552
  H      -0.825990     -0.190193      6.857202
  H      -1.788109      1.178328      8.838351
  H      -2.952517      0.264326      7.846217
  H      -0.930476      5.051490      7.358506
  H      -0.369370      3.394790      7.072401
  H      -3.084517      4.353343      8.145207
  H      -1.922502      3.358101      9.054481
  H      -6.403797      2.890714      7.389093
  H      -5.142329      4.089672      7.069706
  H      -4.733133      1.218126      8.082292
  H      -4.516004      2.688958      9.061464
  C      -4.100388     -4.363196      7.864310
  C      -5.437522     -3.732404      7.451518
  C      -5.494938     -3.422283      5.977854
  C      -6.100753     -4.304117      5.073342
  C      -6.140164     -4.024937      3.704113
  C      -5.565860     -2.859855      3.212271
  C      -4.946312     -1.962776      4.100008
  C      -4.361438     -0.720489      3.547049
  O      -4.515918     -0.397523      2.359711
  N      -3.686232      0.129930      4.426661
  C      -2.516428     -0.108725      4.953928
  C      -4.921860     -2.250175      5.473535
  C      -1.387186      7.657711      0.283254
  C      -1.290586      8.201551      1.716086
  C      -2.612224      8.125454      2.437464
  C      -3.499237      9.210631      2.443077
  C      -4.758483      9.112878      3.043395
  C      -5.155877      7.924361      3.647500
  C      -4.271939      6.833434      3.676802
  C      -4.739081      5.564713      4.300016
  O      -5.914558      5.230887      4.358058
  N      -3.748668      4.721833      4.846607
  C      -2.646617      5.103243      5.455094
  C      -3.010514      6.943107      3.071595
  C      -9.961095     -1.707851      7.231710
  C      -8.794547     -2.234643      6.382783
  C      -8.802033     -1.664272      4.987560
  C      -9.617423     -2.215205      3.989623
  C      -9.676896     -1.648511      2.713437
  C      -8.931628     -0.511099      2.416732
  C      -8.099681      0.051207      3.396061
  C      -7.348312      1.299453      3.055820
  O      -7.606311      1.970964      2.060844
  N      -6.244387      1.613653      3.846807
  C      -6.296774      2.157464      5.001035
  C      -8.032420     -0.539993      4.666375
  H      -3.928377     -5.304166      7.322531
  H      -3.260366     -3.689811      7.638605
  H      -4.085797     -4.580326      8.941670
  H      -6.262396     -4.412407      7.712167
  H      -5.598059     -2.805526      8.025668
  H      -6.562708     -5.219262      5.451468
  H      -6.630843     -4.719802      3.021257
  H      -5.591330     -2.618100      2.150161
  H      -2.028737     -1.099069      4.944390
  H      -4.477837     -1.529967      6.163257
  H      -0.413860      7.717714     -0.223685
  H      -1.709953      6.606266      0.284018
  H      -2.117378      8.230823     -0.305523
  H      -0.533043      7.629019      2.274025
  H      -0.948800      9.247369      1.690493
  H      -3.200154     10.145635      1.963727
  H      -5.432889      9.970344      3.034713
  H      -6.140995      7.820973      4.103092
  H      -2.409007      6.138131      5.746682
  H      -2.338896      6.081518      3.051908
  H     -10.926584     -1.966575      6.774219
  H      -9.916054     -0.612323      7.317434
  H      -9.935035     -2.135904      8.243917
  H      -8.846259     -3.333388      6.329053
  H      -7.841173     -1.985345      6.872962
  H     -10.213616     -3.102771      4.216069
  H     -10.311249     -2.096812      1.947092
  H      -8.977039     -0.040249      1.434403
  H      -7.244764      2.443650      5.484732
  H      -7.366668     -0.131845      5.427399
  N      -3.273526      2.490025      3.323480
  N      -3.424462      2.113189      2.112199
  H      -3.934656      1.191528      1.992382
  H      -2.711140      2.380157      1.428955
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.379341337734
  N      -1.989381      0.977909      5.492361
  Mo     -3.308421      2.589466      5.118970
  N      -5.185264      2.493165      5.758941
  C      -5.378747      3.070804      7.097191
  C      -4.460696      2.340044      8.070126
  N      -3.061080      2.384880      7.550334
  C      -2.290948      1.141330      7.860539
  C      -1.273949      0.841520      6.749381
  C      -2.342424      3.592269      8.061067
  C      -1.254207      4.052453      7.083089
  N      -1.880886      4.074489      5.767312
  H      -0.406769      1.510148      6.780372
  H      -0.898045     -0.188014      6.876412
  H      -1.821916      1.217395      8.854747
  H      -3.008782      0.310372      7.878884
  H      -0.911288      5.062330      7.362543
  H      -0.379634      3.394065      7.089115
  H      -3.079196      4.403450      8.152148
  H      -1.935870      3.394673      9.067202
  H      -6.429125      2.967343      7.409127
  H      -5.160704      4.151862      7.081045
  H      -4.773034      1.288904      8.122155
  H      -4.523833      2.763144      9.085447
  C      -4.095146     -4.439518      7.841954
  C      -5.436779     -3.813614      7.436249
  C      -5.498310     -3.496043      5.964344
  C      -6.087580     -4.381718      5.053172
  C      -6.127508     -4.094148      3.685089
  C      -5.572447     -2.915428      3.203400
  C      -4.972104     -2.013195      4.099123
  C      -4.411938     -0.752734      3.561835
  O      -4.585951     -0.418636      2.376808
  N      -3.749526      0.101726      4.433191
  C      -2.576828     -0.112286      4.972773
  C      -4.945333     -2.310765      5.470023
  C      -1.394674      7.613489      0.251033
  C      -1.272229      8.180083      1.673486
  C      -2.585429      8.131341      2.412157
  C      -3.457591      9.228162      2.416342
  C      -4.711160      9.153657      3.031902
  C      -5.117425      7.976938      3.652541
  C      -4.247488      6.874907      3.683704
  C      -4.724552      5.618130      4.323335
  O      -5.903410      5.299685      4.395830
  N      -3.740849      4.761933      4.863915
  C      -2.632449      5.131437      5.460999
  C      -2.991583      6.960627      3.063424
  C      -9.873261     -1.761835      7.229100
  C      -8.716892     -2.261859      6.351333
  C      -8.748753     -1.664106      4.967534
  C      -9.567742     -2.209757      3.969680
  C      -9.654687     -1.621851      2.704931
  C      -8.930467     -0.467970      2.418007
  C      -8.096070      0.088927      3.396842
  C      -7.365364      1.350857      3.072334
  O      -7.634144      2.039763      2.091013
  N      -6.268916      1.667765      3.871996
  C      -6.321733      2.220751      5.019287
  C      -8.002531     -0.520753      4.658079
  H      -3.920004     -5.377191      7.295289
  H      -3.259598     -3.759711      7.615616
  H      -4.075420     -4.661535      8.918304
  H      -6.259596     -4.496386      7.696130
  H      -5.599950     -2.889436      8.014310
  H      -6.534495     -5.307343      5.424214
  H      -6.603549     -4.793135      2.995929
  H      -5.598508     -2.668559      2.142570
  H      -2.079959     -1.098558      4.966989
  H      -4.514824     -1.589197      6.166607
  H      -0.427365      7.652159     -0.269528
  H      -1.731076      6.566180      0.273719
  H      -2.125107      8.186246     -0.337908
  H      -0.514181      7.607071      2.230504
  H      -0.918204      9.220966      1.625418
  H      -3.151164     10.153587      1.923033
  H      -5.374592     10.019785      3.021972
  H      -6.098856      7.891761      4.119906
  H      -2.378807      6.163396      5.749314
  H      -2.332267      6.089779      3.046123
  H     -10.844394     -2.017572      6.781757
  H      -9.834776     -0.668007      7.338394
  H      -9.826725     -2.212132      8.230984
  H      -8.762287     -3.359494      6.274127
  H      -7.757321     -2.016566      6.831236
  H     -10.146763     -3.111134      4.186804
  H     -10.292952     -2.066763      1.939785
  H      -8.994528      0.017921      1.444063
  H      -7.270009      2.523606      5.493466
  H      -7.337878     -0.108255      5.417948
  N      -3.336312      2.489841      3.360336
  N      -3.496334      2.100795      2.154794
  H      -4.020124      1.182768      2.044432
  H      -2.783930      2.356826      1.466300
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.379784057295
  N      -2.044728      0.986378      5.502453
  Mo     -3.326519      2.619175      5.141278
  N      -5.199970      2.527616      5.770533
  C      -5.401554      3.115779      7.102690
  C      -4.486703      2.388587      8.082882
  N      -3.086339      2.419181      7.558362
  C      -2.328491      1.168042      7.872255
  C      -1.321266      0.850738      6.756139
  C      -2.357023      3.620427      8.071181
  C      -1.259641      4.068641      7.096900
  N      -1.883713      4.096203      5.779237
  H      -0.448616      1.512588      6.776322
  H      -0.954682     -0.181906      6.886869
  H      -1.855811      1.245961      8.863983
  H      -3.056057      0.345544      7.894655
  H      -0.906359      5.075030      7.375274
  H      -0.393757      3.399350      7.109222
  H      -3.084382      4.439960      8.161302
  H      -1.955488      3.419918      9.078883
  H      -6.454107      3.021958      7.409024
  H      -5.181064      4.195920      7.078857
  H      -4.809109      1.340625      8.142608
  H      -4.540697      2.815983      9.096174
  C      -4.081019     -4.513957      7.795274
  C      -5.420703     -3.885416      7.386770
  C      -5.475697     -3.563865      5.915797
  C      -6.049988     -4.450107      4.996258
  C      -6.088114     -4.152420      3.629743
  C      -5.549104     -2.961385      3.160187
  C      -4.964801     -2.058189      4.065621
  C      -4.427966     -0.779832      3.548441
  O      -4.621090     -0.428667      2.367814
  N      -3.784567      0.075672      4.418863
  C      -2.612565     -0.112125      4.975536
  C      -4.936128     -2.368391      5.433118
  C      -1.390878      7.588467      0.240314
  C      -1.254039      8.170725      1.655558
  C      -2.563412      8.140567      2.401797
  C      -3.425867      9.244787      2.401358
  C      -4.677541      9.185798      3.022524
  C      -5.091530      8.017143      3.652970
  C      -4.230569      6.908306      3.689299
  C      -4.715552      5.659202      4.337924
  O      -5.895826      5.347203      4.411995
  N      -3.736810      4.794549      4.876664
  C      -2.627613      5.156872      5.470580
  C      -2.976332      6.977920      3.063805
  C      -9.869088     -1.719088      7.264081
  C      -8.712791     -2.235030      6.395769
  C      -8.735179     -1.653829      5.004165
  C      -9.544299     -2.217123      4.008214
  C      -9.627660     -1.648025      2.734891
  C      -8.908663     -0.493685      2.435742
  C      -8.084993      0.080442      3.412105
  C      -7.361971      1.342521      3.080188
  O      -7.626612      2.024581      2.091859
  N      -6.277796      1.676045      3.889283
  C      -6.335617      2.250804      5.022992
  C      -7.994029     -0.509483      4.684301
  H      -3.905684     -5.450970      7.247379
  H      -3.244028     -3.833888      7.571697
  H      -4.064434     -4.737922      8.871339
  H      -6.248082     -4.563983      7.642340
  H      -5.583947     -2.961381      7.965227
  H      -6.487098     -5.383890      5.358791
  H      -6.552563     -4.852050      2.933206
  H      -5.576971     -2.706470      2.101393
  H      -2.102431     -1.091998      4.975292
  H      -4.519029     -1.646685      6.137564
  H      -0.426486      7.612118     -0.286694
  H      -1.736701      6.544391      0.277677
  H      -2.119820      8.160894     -0.350837
  H      -0.497202      7.597136      2.213767
  H      -0.891797      9.207914      1.592624
  H      -3.113060     10.163497      1.899440
  H      -5.333845     10.057410      3.009345
  H      -6.072175      7.943926      4.124175
  H      -2.366723      6.186520      5.760703
  H      -2.324857      6.101274      3.051983
  H     -10.840426     -1.973395      6.816210
  H      -9.824443     -0.624386      7.362784
  H      -9.827101     -2.160316      8.270262
  H      -8.765426     -3.332912      6.328882
  H      -7.753034     -1.991837      6.876207
  H     -10.120057     -3.118789      4.233440
  H     -10.259307     -2.107280      1.972700
  H      -8.969020     -0.022279      1.454445
  H      -7.287077      2.567417      5.482656
  H      -7.340578     -0.076373      5.442384
  N      -3.379190      2.493876      3.385674
  N      -3.540195      2.095116      2.183872
  H      -4.061814      1.173402      2.078879
  H      -2.827816      2.348905      1.494519
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.380310553508
  N      -2.116023      0.994680      5.527082
  Mo     -3.352905      2.653986      5.176886
  N      -5.220093      2.579129      5.806428
  C      -5.418455      3.176725      7.135170
  C      -4.504689      2.450664      8.117500
  N      -3.106298      2.464196      7.582901
  C      -2.361537      1.205124      7.899860
  C      -1.375030      0.864136      6.772308
  C      -2.360737      3.659342      8.087535
  C      -1.258906      4.089390      7.108800
  N      -1.886180      4.118139      5.792491
  H      -0.495691      1.517681      6.772457
  H      -1.018638     -0.171231      6.909047
  H      -1.876827      1.287771      8.884879
  H      -3.100088      0.393184      7.936385
  H      -0.890848      5.091839      7.381229
  H      -0.403937      3.406111      7.124720
  H      -3.076507      4.489069      8.177338
  H      -1.957736      3.459701      9.094850
  H      -6.471640      3.095989      7.442784
  H      -5.191336      4.255346      7.104333
  H      -4.838308      1.406716      8.187729
  H      -4.546622      2.884664      9.128240
  C      -4.038223     -4.588974      7.774632
  C      -5.384485     -3.957773      7.392357
  C      -5.462419     -3.624937      5.925041
  C      -6.038205     -4.508941      5.004875
  C      -6.094583     -4.200142      3.641201
  C      -5.575317     -2.998657      3.176318
  C      -4.992740     -2.095665      4.083181
  C      -4.480209     -0.803885      3.575206
  O      -4.698889     -0.441570      2.399060
  N      -3.843982      0.054072      4.436247
  C      -2.673597     -0.111659      4.998890
  C      -4.943234     -2.418530      5.446996
  C      -1.393530      7.532888      0.208419
  C      -1.233548      8.135210      1.613122
  C      -2.535934      8.132631      2.372088
  C      -3.383205      9.248424      2.365567
  C      -4.630735      9.213652      2.996740
  C      -5.055896      8.057645      3.642906
  C      -4.209290      6.938080      3.685930
  C      -4.706106      5.701398      4.349208
  O      -5.888687      5.401120      4.430195
  N      -3.733608      4.829227      4.889190
  C      -2.618618      5.183517      5.477995
  C      -2.958763      6.983244      3.051047
  C      -9.782331     -1.813949      7.233703
  C      -8.644698     -2.290937      6.319392
  C      -8.701207     -1.658339      4.951141
  C      -9.522218     -2.195793      3.950799
  C      -9.636726     -1.584462      2.699758
  C      -8.935829     -0.412463      2.426672
  C      -8.103057      0.137476      3.408057
  C      -7.399192      1.417497      3.112310
  O      -7.670847      2.124696      2.143096
  N      -6.314780      1.738818      3.926040
  C      -6.362719      2.313610      5.058181
  C      -7.981204     -0.492832      4.658913
  H      -3.872114     -5.522070      7.217218
  H      -3.205224     -3.906830      7.541918
  H      -4.004281     -4.820543      8.848720
  H      -6.209061     -4.636391      7.656180
  H      -5.538298     -3.037566      7.979344
  H      -6.459676     -5.451251      5.364033
  H      -6.557906     -4.899514      2.943579
  H      -5.616583     -2.736421      2.119776
  H      -2.153254     -1.086318      5.010888
  H      -4.525976     -1.698113      6.152730
  H      -0.434319      7.535114     -0.328550
  H      -1.753006      6.494327      0.266132
  H      -2.120804      8.105855     -0.384191
  H      -0.478431      7.559673      2.171573
  H      -0.858972      9.166508      1.529976
  H      -3.061596     10.156807      1.850595
  H      -5.275478     10.093784      2.979150
  H      -6.034403      8.002663      4.121069
  H      -2.346771      6.211794      5.763029
  H      -2.319425      6.097739      3.045842
  H     -10.762858     -2.055572      6.799117
  H      -9.739295     -0.723598      7.372972
  H      -9.713507     -2.293726      8.220531
  H      -8.695505     -3.385497      6.210754
  H      -7.674705     -2.062105      6.786288
  H     -10.083157     -3.111925      4.154288
  H     -10.276777     -2.025099      1.933641
  H      -9.018029      0.090421      1.462726
  H      -7.310308      2.649129      5.512754
  H      -7.320368     -0.075531      5.419092
  N      -3.440533      2.494537      3.425518
  N      -3.613173      2.078282      2.231918
  H      -4.137941      1.155086      2.140713
  H      -2.905529      2.319977      1.533462
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.380887262099
  N      -2.191801      1.015703      5.547539
  Mo     -3.383771      2.698519      5.201121
  N      -5.246339      2.633183      5.829975
  C      -5.446935      3.238220      7.155608
  C      -4.539524      2.510683      8.142194
  N      -3.139703      2.513333      7.608375
  C      -2.407197      1.246309      7.925752
  C      -1.439276      0.887651      6.788346
  C      -2.382436      3.701592      8.109289
  C      -1.275720      4.119146      7.128769
  N      -1.901433      4.148683      5.811989
  H      -0.554932      1.534934      6.774562
  H      -1.091366     -0.149650      6.928856
  H      -1.911794      1.330808      8.904923
  H      -3.155365      0.444334      7.974068
  H      -0.896779      5.117823      7.398890
  H      -0.430240      3.423480      7.149074
  H      -3.088773      4.539435      8.200529
  H      -1.977443      3.501118      9.115596
  H      -6.502034      3.169874      7.460456
  H      -5.213434      4.315835      7.122420
  H      -4.880960      1.469255      8.213248
  H      -4.580660      2.946103      9.152602
  C      -4.014671     -4.655619      7.722192
  C      -5.369152     -4.033754      7.354108
  C      -5.458241     -3.682122      5.891603
  C      -6.024005     -4.560864      4.960908
  C      -6.086096     -4.235167      3.601454
  C      -5.583374     -3.021548      3.150843
  C      -5.011647     -2.122021      4.068072
  C      -4.513385     -0.818032      3.577482
  O      -4.717100     -0.450835      2.396947
  N      -3.889715      0.040078      4.439339
  C      -2.730736     -0.100675      5.013666
  C      -4.956981     -2.461380      5.428105
  C      -1.364265      7.495134      0.185238
  C      -1.186856      8.103702      1.585349
  C      -2.487226      8.129304      2.347582
  C      -3.315509      9.259312      2.333173
  C      -4.563582      9.250017      2.963802
  C      -5.009001      8.105161      3.616581
  C      -4.180909      6.972317      3.668210
  C      -4.698622      5.745559      4.334157
  O      -5.884572      5.459273      4.411501
  N      -3.738026      4.868656      4.888131
  C      -2.621028      5.216262      5.488055
  C      -2.928826      6.992242      3.035129
  C      -9.699054     -1.890325      7.261787
  C      -8.581647     -2.339465      6.308397
  C      -8.676391     -1.678387      4.955820
  C      -9.509803     -2.206554      3.961014
  C      -9.653428     -1.575225      2.723052
  C      -8.969751     -0.391406      2.457179
  C      -8.127390      0.150798      3.433844
  C      -7.437224      1.440477      3.150270
  O      -7.719731      2.156327      2.190169
  N      -6.356644      1.771973      3.964800
  C      -6.395804      2.361614      5.088086
  C      -7.976512     -0.498230      4.672320
  H      -3.842086     -5.579828      7.152210
  H      -3.190428     -3.962206      7.494181
  H      -3.973556     -4.900089      8.793165
  H      -6.186284     -4.722951      7.613375
  H      -5.529455     -3.122524      7.952979
  H      -6.430935     -5.514159      5.307600
  H      -6.540315     -4.932007      2.895398
  H      -5.628511     -2.748078      2.097237
  H      -2.191811     -1.064765      5.045082
  H      -4.548029     -1.743491      6.141462
  H      -0.406960      7.475275     -0.354728
  H      -1.743341      6.464274      0.252059
  H      -2.082566      8.077746     -0.408699
  H      -0.440970      7.516809      2.144035
  H      -0.793908      9.127323      1.493743
  H      -2.978313     10.158517      1.812233
  H      -5.193445     10.140638      2.940724
  H      -5.989410      8.069017      4.092599
  H      -2.345024      6.243593      5.773000
  H      -2.304674      6.096048      3.037832
  H     -10.688280     -2.129814      6.846528
  H      -9.659259     -0.802937      7.422669
  H      -9.600469     -2.391114      8.235382
  H      -8.629065     -3.431611      6.176269
  H      -7.601550     -2.114257      6.756028
  H     -10.056785     -3.132497      4.157772
  H     -10.300878     -2.010029      1.959938
  H      -9.071906      0.125325      1.502543
  H      -7.340471      2.713248      5.536084
  H      -7.304530     -0.088590      5.426060
  N      -3.491481      2.504442      3.453547
  N      -3.666264      2.073286      2.264865
  H      -4.193873      1.149851      2.177077
  H      -2.955252      2.302261      1.565413
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.381676979044
  N      -2.247841      1.028529      5.561453
  Mo     -3.401586      2.730876      5.216156
  N      -5.260742      2.666857      5.844326
  C      -5.464232      3.280218      7.166810
  C      -4.558285      2.559610      8.158563
  N      -3.158024      2.554790      7.624323
  C      -2.433935      1.280875      7.942397
  C      -1.483743      0.905156      6.797154
  C      -2.393145      3.738224      8.121462
  C      -1.283865      4.146437      7.138984
  N      -1.908188      4.173173      5.821911
  H      -0.595533      1.547307      6.769117
  H      -1.141766     -0.133002      6.942751
  H      -1.927060      1.368640      8.915224
  H      -3.189555      0.487381      8.005355
  H      -0.897965      5.142880      7.406847
  H      -0.444942      3.442198      7.162653
  H      -3.093429      4.581432      8.212380
  H      -1.986143      3.538533      9.127070
  H      -6.520092      3.216812      7.470941
  H      -5.230547      4.358173      7.128469
  H      -4.901347      1.519488      8.237242
  H      -4.599959      3.002920      9.165870
  C      -3.965132     -4.721721      7.675609
  C      -5.323111     -4.092139      7.335508
  C      -5.436782     -3.728878      5.877296
  C      -6.011158     -4.602821      4.947655
  C      -6.093021     -4.267443      3.591788
  C      -5.601782     -3.048825      3.142516
  C      -5.021029     -2.153270      4.057857
  C      -4.528672     -0.846864      3.568504
  O      -4.746711     -0.473427      2.390476
  N      -3.915122      0.018088      4.428836
  C      -2.763854     -0.096281      5.017368
  C      -4.948419     -2.501020      5.415398
  C      -1.337278      7.483397      0.177179
  C      -1.153871      8.094930      1.575258
  C      -2.454594      8.133632      2.336602
  C      -3.272700      9.271250      2.318103
  C      -4.522166      9.274655      2.945641
  C      -4.979798      8.134617      3.598941
  C      -4.161716      6.994821      3.655130
  C      -4.691506      5.772501      4.320109
  O      -5.878886      5.492149      4.393092
  N      -3.737024      4.895105      4.883197
  C      -2.621921      5.241109      5.488305
  C      -2.907579      7.002426      3.025846
  C      -9.687830     -1.919133      7.274119
  C      -8.582713     -2.365589      6.304352
  C      -8.688267     -1.691842      4.959255
  C      -9.522978     -2.213857      3.962367
  C      -9.671611     -1.572499      2.730135
  C      -8.991424     -0.385003      2.471838
  C      -8.148927      0.151536      3.451453
  C      -7.459575      1.443916      3.179038
  O      -7.732295      2.159384      2.215716
  N      -6.384094      1.777083      3.998749
  C      -6.415552      2.388007      5.110078
  C      -7.993698     -0.506518      4.684198
  H      -3.806392     -5.642173      7.095792
  H      -3.142719     -4.030072      7.438941
  H      -3.907181     -4.974214      8.743873
  H      -6.137988     -4.780670      7.604082
  H      -5.469611     -3.184764      7.943472
  H      -6.408271     -5.561040      5.291977
  H      -6.552952     -4.961595      2.886860
  H      -5.660498     -2.769400      2.091031
  H      -2.206275     -1.049193      5.065492
  H      -4.533925     -1.784547      6.127143
  H      -0.379920      7.453101     -0.362130
  H      -1.725560      6.456433      0.247904
  H      -2.050184      8.070323     -0.418825
  H      -0.413318      7.502844      2.135193
  H      -0.752731      9.114980      1.480213
  H      -2.926123     10.166446      1.796574
  H      -5.143823     10.170837      2.920021
  H      -5.962098      8.107420      4.071522
  H      -2.347812      6.269389      5.772250
  H      -2.291486      6.100758      3.033154
  H     -10.682133     -2.150581      6.866879
  H      -9.640435     -0.833382      7.442822
  H      -9.580214     -2.428848      8.241905
  H      -8.637744     -3.456143      6.162392
  H      -7.597051     -2.149292      6.743953
  H     -10.066743     -3.142888      4.152849
  H     -10.318868     -2.002549      1.964274
  H      -9.095730      0.138502      1.521190
  H      -7.356909      2.755354      5.551238
  H      -7.319895     -0.103018      5.439337
  N      -3.521174      2.507379      3.471757
  N      -3.688341      2.070581      2.284360
  H      -4.199082      1.135668      2.189052
  H      -2.976994      2.305045      1.586689
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.382744220801
  N      -2.270165      1.046184      5.565304
  Mo     -3.403813      2.755984      5.218859
  N      -5.263289      2.672755      5.852735
  C      -5.469629      3.287869      7.176222
  C      -4.556404      2.580916      8.167420
  N      -3.156057      2.586008      7.635743
  C      -2.429159      1.309085      7.948152
  C      -1.496299      0.925377      6.796500
  C      -2.394177      3.769767      8.130009
  C      -1.288355      4.179715      7.144015
  N      -1.912479      4.199544      5.828026
  H      -0.607111      1.566962      6.757952
  H      -1.153178     -0.111703      6.942541
  H      -1.904870      1.399691      8.912002
  H      -3.185837      0.519193      8.033763
  H      -0.905563      5.177526      7.411916
  H      -0.447532      3.476383      7.165305
  H      -3.097769      4.610658      8.220307
  H      -1.982661      3.572311      9.134106
  H      -6.523631      3.211944      7.485105
  H      -5.246728      4.368881      7.134342
  H      -4.884734      1.536878      8.247694
  H      -4.608082      3.030241      9.172467
  C      -3.954470     -4.746744      7.624983
  C      -5.312420     -4.115731      7.290010
  C      -5.430365     -3.745609      5.833643
  C      -6.012624     -4.613067      4.902260
  C      -6.101679     -4.270587      3.549331
  C      -5.605638     -3.053715      3.100392
  C      -5.011195     -2.167269      4.014990
  C      -4.492287     -0.873366      3.522134
  O      -4.681128     -0.498521      2.341456
  N      -3.889364     -0.004123      4.397242
  C      -2.747248     -0.086301      5.003729
  C      -4.936341     -2.518372      5.372192
  C      -1.283617      7.498332      0.196194
  C      -1.124584      8.109615      1.596927
  C      -2.437052      8.143089      2.338409
  C      -3.260980      9.276824      2.302483
  C      -4.519475      9.277012      2.911100
  C      -4.981663      8.137127      3.562363
  C      -4.159220      7.001684      3.635636
  C      -4.691953      5.779616      4.299155
  O      -5.878362      5.489605      4.351747
  N      -3.739515      4.910780      4.873907
  C      -2.632722      5.263997      5.487636
  C      -2.895286      7.013625      3.025525
  C      -9.741605     -1.900949      7.322134
  C      -8.640273     -2.374514      6.359964
  C      -8.734329     -1.714463      5.008187
  C      -9.562770     -2.239519      4.007330
  C      -9.690282     -1.607310      2.767761
  C      -8.996659     -0.428446      2.507238
  C      -8.160662      0.111667      3.492486
  C      -7.454457      1.394643      3.210118
  O      -7.690633      2.079694      2.216071
  N      -6.390470      1.736026      4.037284
  C      -6.420083      2.374907      5.134306
  C      -8.027338     -0.538151      4.729773
  H      -3.796264     -5.663952      7.040232
  H      -3.132783     -4.054510      7.391837
  H      -3.895693     -5.004478      8.691772
  H      -6.124675     -4.808423      7.557064
  H      -5.457751     -3.211586      7.902973
  H      -6.413907     -5.570472      5.243401
  H      -6.570562     -4.958955      2.844823
  H      -5.668300     -2.769876      2.050135
  H      -2.151686     -1.015632      5.061686
  H      -4.515811     -1.804277      6.082977
  H      -0.317815      7.472484     -0.327797
  H      -1.668531      6.470032      0.260501
  H      -1.989633      8.082537     -0.410462
  H      -0.390774      7.520402      2.168211
  H      -0.726632      9.131585      1.509222
  H      -2.911419     10.171963      1.783062
  H      -5.144482     10.170186      2.872291
  H      -5.970585      8.106580      4.020354
  H      -2.374272      6.296085      5.773078
  H      -2.274674      6.115158      3.046178
  H     -10.737443     -2.125663      6.915194
  H      -9.680371     -0.813806      7.475321
  H      -9.643138     -2.398111      8.297184
  H      -8.708734     -3.466076      6.232546
  H      -7.653208     -2.165650      6.799531
  H     -10.115656     -3.162183      4.200880
  H     -10.331517     -2.037877      1.997236
  H      -9.084593      0.087287      1.550829
  H      -7.358299      2.746627      5.575896
  H      -7.354893     -0.139557      5.489431
  N      -3.528319      2.502677      3.477505
  N      -3.679360      2.074039      2.284182
  H      -4.167692      1.130460      2.165622
  H      -2.959160      2.318997      1.598734
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.383773701155
  N      -2.315130      1.043964      5.573309
  Mo     -3.412110      2.770740      5.231677
  N      -5.276175      2.682534      5.849000
  C      -5.492122      3.300619      7.171107
  C      -4.578388      2.603517      8.167504
  N      -3.176362      2.605152      7.638529
  C      -2.453906      1.325058      7.953363
  C      -1.532914      0.926794      6.799808
  C      -2.412167      3.785350      8.137654
  C      -1.296674      4.185684      7.159757
  N      -1.912710      4.207559      5.840502
  H      -0.640333      1.563608      6.749450
  H      -1.192693     -0.110701      6.950737
  H      -1.918847      1.420147      8.910952
  H      -3.214456      0.540851      8.056110
  H      -0.909174      5.181272      7.429737
  H      -0.460275      3.477227      7.186084
  H      -3.112454      4.629739      8.219327
  H      -2.010536      3.586805      9.145587
  H      -6.546029      3.216926      7.476985
  H      -5.274822      4.382413      7.123251
  H      -4.904327      1.559597      8.255424
  H      -4.631829      3.061209      9.168267
  C      -3.956322     -4.786411      7.601950
  C      -5.313392     -4.152923      7.268160
  C      -5.431653     -3.784580      5.811713
  C      -6.016594     -4.652533      4.881857
  C      -6.110096     -4.309820      3.529423
  C      -5.614618     -3.092921      3.078901
  C      -5.015744     -2.208152      3.991891
  C      -4.489686     -0.918706      3.496295
  O      -4.677295     -0.542053      2.317104
  N      -3.898249     -0.044838      4.372644
  C      -2.762429     -0.095443      4.992399
  C      -4.936561     -2.559208      5.348422
  C      -1.280216      7.513663      0.190922
  C      -1.117919      8.127066      1.590251
  C      -2.427765      8.160544      2.335976
  C      -3.252164      9.294200      2.303123
  C      -4.509020      9.293616      2.915015
  C      -4.969391      8.152915      3.566144
  C      -4.146875      7.017384      3.636104
  C      -4.680247      5.794029      4.296764
  O      -5.868330      5.510103      4.353183
  N      -3.733134      4.923295      4.876163
  C      -2.631100      5.274135      5.497107
  C      -2.884158      7.030756      3.023222
  C      -9.704745     -1.848662      7.353388
  C      -8.619227     -2.350311      6.387828
  C      -8.717004     -1.706531      5.028722
  C      -9.555477     -2.236039      4.038404
  C      -9.686014     -1.614648      2.793361
  C      -8.984608     -0.444264      2.516606
  C      -8.137559      0.099152      3.491302
  C      -7.419183      1.369848      3.188670
  O      -7.657544      2.055261      2.194960
  N      -6.374487      1.723141      4.032558
  C      -6.423110      2.380054      5.118341
  C      -8.003370     -0.538563      4.733795
  H      -3.800231     -5.704295      7.017613
  H      -3.133173     -4.095435      7.367550
  H      -3.896804     -5.043676      8.668828
  H      -6.126002     -4.844759      7.536752
  H      -5.456001     -3.247772      7.880471
  H      -6.418511     -5.609311      5.224130
  H      -6.582544     -4.997620      2.826601
  H      -5.680206     -2.808621      2.029017
  H      -2.142123     -1.008235      5.061117
  H      -4.513754     -1.845439      6.057922
  H      -0.316062      7.487860     -0.336111
  H      -1.664242      6.484826      0.257581
  H      -1.988589      8.096542     -0.414416
  H      -0.381878      7.539455      2.160564
  H      -0.721045      9.149353      1.500727
  H      -2.904464     10.189869      1.783240
  H      -5.134317     10.186739      2.877923
  H      -5.957392      8.121446      4.026157
  H      -2.375333      6.305769      5.786097
  H      -2.263820      6.132031      3.039148
  H     -10.707442     -2.065586      6.958880
  H      -9.627751     -0.760350      7.491040
  H      -9.604550     -2.333065      8.334803
  H      -8.702903     -3.442471      6.276620
  H      -7.625373     -2.148859      6.814769
  H     -10.114033     -3.152403      4.245298
  H     -10.336114     -2.047465      2.031479
  H      -9.073726      0.062270      1.555391
  H      -7.367012      2.752408      5.546973
  H      -7.324481     -0.135875      5.486810
  N      -3.548015      2.491521      3.496025
  N      -3.686525      2.068823      2.300277
  H      -4.158016      1.118882      2.169820
  H      -2.962745      2.324500      1.622321
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.385036501178
  N      -2.342827      1.034754      5.578843
  Mo     -3.414828      2.773062      5.247330
  N      -5.281867      2.679637      5.866928
  C      -5.488655      3.300849      7.190061
  C      -4.564080      2.612710      8.182335
  N      -3.166175      2.612080      7.642078
  C      -2.439922      1.334974      7.954939
  C      -1.539732      0.923887      6.791932
  C      -2.397999      3.793077      8.137829
  C      -1.282080      4.180295      7.157561
  N      -1.901591      4.203944      5.839047
  H      -0.645459      1.556538      6.719970
  H      -1.196176     -0.112983      6.944723
  H      -1.882645      1.438527      8.899181
  H      -3.198634      0.552919      8.087790
  H      -0.888267      5.174957      7.423364
  H      -0.447036      3.471421      7.181937
  H      -3.096388      4.639253      8.211189
  H      -2.001774      3.596053      9.148338
  H      -6.537879      3.206657      7.505747
  H      -5.275553      4.381548      7.128708
  H      -4.886454      1.568757      8.283235
  H      -4.607024      3.080447      9.177739
  C      -3.968520     -4.803373      7.619912
  C      -5.325157     -4.171337      7.279161
  C      -5.438867     -3.813152      5.820495
  C      -6.030948     -4.684681      4.897102
  C      -6.123760     -4.350357      3.542368
  C      -5.620594     -3.138255      3.084668
  C      -5.015739     -2.253239      3.992983
  C      -4.480588     -0.970773      3.488829
  O      -4.647405     -0.603788      2.307426
  N      -3.895618     -0.095596      4.363484
  C      -2.762283     -0.112105      4.982098
  C      -4.934641     -2.597482      5.349725
  C      -1.284645      7.526130      0.191177
  C      -1.134701      8.150570      1.586798
  C      -2.445751      8.175676      2.329933
  C      -3.282815      9.299669      2.289572
  C      -4.539430      9.289104      2.902331
  C      -4.986735      8.148315      3.561600
  C      -4.152686      7.021653      3.637829
  C      -4.674728      5.798812      4.307182
  O      -5.863748      5.516204      4.370739
  N      -3.728962      4.925379      4.883603
  C      -2.622667      5.273190      5.504161
  C      -2.890477      7.045310      3.024014
  C      -9.700113     -1.830056      7.330396
  C      -8.616378     -2.336410      6.367187
  C      -8.707144     -1.687774      5.009492
  C      -9.544803     -2.210257      4.014594
  C      -9.672564     -1.579513      2.773605
  C      -8.968105     -0.409241      2.505821
  C      -8.120043      0.127199      3.484837
  C      -7.402263      1.397940      3.183334
  O      -7.621446      2.076645      2.179987
  N      -6.362608      1.735755      4.036907
  C      -6.422086      2.385968      5.126437
  C      -7.990205     -0.519652      4.722708
  H      -3.809932     -5.724726      7.041310
  H      -3.143499     -4.112765      7.383465
  H      -3.910718     -5.055029      8.688433
  H      -6.137815     -4.862094      7.549740
  H      -5.468629     -3.262468      7.886196
  H      -6.439115     -5.636420      5.246537
  H      -6.602300     -5.039372      2.844494
  H      -5.686883     -2.857495      2.034045
  H      -2.112885     -1.005320      5.046037
  H      -4.504298     -1.885237      6.055608
  H      -0.319136      7.507427     -0.333856
  H      -1.657850      6.492838      0.262537
  H      -1.997794      8.097498     -0.419981
  H      -0.393747      7.575763      2.164741
  H      -0.747700      9.176409      1.493100
  H      -2.945606     10.195693      1.762970
  H      -5.174234     10.175496      2.858381
  H      -5.973708      8.109981      4.023699
  H      -2.363047      6.303159      5.794600
  H      -2.259534      6.153912      3.043526
  H     -10.704089     -2.039726      6.934155
  H      -9.617700     -0.742210      7.471745
  H      -9.607805     -2.315671      8.312485
  H      -8.705106     -3.428072      6.255190
  H      -7.621615     -2.142211      6.795204
  H     -10.105015     -3.127207      4.215364
  H     -10.324779     -2.005675      2.009451
  H      -9.055968      0.104337      1.548094
  H      -7.366939      2.756496      5.556903
  H      -7.314854     -0.119254      5.481559
  N      -3.575604      2.469359      3.521229
  N      -3.709756      2.063800      2.319528
  H      -4.171785      1.117669      2.179191
  H      -2.983190      2.330946      1.649230
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.386078912343
  N      -2.386803      1.034274      5.599947
  Mo     -3.429413      2.782488      5.258368
  N      -5.297460      2.692832      5.888082
  C      -5.493972      3.326063      7.207794
  C      -4.565797      2.650992      8.204249
  N      -3.170727      2.642181      7.658542
  C      -2.445619      1.367023      7.974864
  C      -1.567857      0.933491      6.803177
  C      -2.396908      3.828426      8.138409
  C      -1.282891      4.194755      7.149858
  N      -1.904368      4.210726      5.830309
  H      -0.669256      1.557484      6.709515
  H      -1.225638     -0.102398      6.965472
  H      -1.866435      1.480342      8.905062
  H      -3.203447      0.590433      8.139356
  H      -0.880558      5.189457      7.403919
  H      -0.449681      3.483895      7.176657
  H      -3.093447      4.677308      8.196713
  H      -2.004600      3.642257      9.152160
  H      -6.540265      3.225508      7.532031
  H      -5.282763      4.405612      7.128966
  H      -4.887060      1.609147      8.327573
  H      -4.603684      3.139075      9.190127
  C      -3.975398     -4.843606      7.583655
  C      -5.336720     -4.215843      7.251731
  C      -5.454604     -3.844250      5.796545
  C      -6.053258     -4.708509      4.869474
  C      -6.147094     -4.365991      3.516964
  C      -5.637483     -3.153055      3.065836
  C      -5.025919     -2.277529      3.978211
  C      -4.477797     -0.996851      3.474966
  O      -4.620784     -0.631872      2.292098
  N      -3.906356     -0.124693      4.357787
  C      -2.782115     -0.117611      4.984795
  C      -4.945557     -2.629438      5.332430
  C      -1.223915      7.513000      0.221170
  C      -1.115601      8.164015      1.607952
  C      -2.442006      8.183168      2.323231
  C      -3.291670      9.295983      2.253054
  C      -4.558478      9.278154      2.845096
  C      -5.003481      8.141358      3.512140
  C      -4.158559      7.024804      3.615488
  C      -4.677383      5.806568      4.292807
  O      -5.867043      5.521554      4.349348
  N      -3.734562      4.934653      4.874285
  C      -2.624983      5.282083      5.494227
  C      -2.886441      7.056399      3.023757
  C      -9.649575     -1.858362      7.343892
  C      -8.572782     -2.349740      6.366599
  C      -8.683481     -1.689219      5.016084
  C      -9.528687     -2.207541      4.025583
  C      -9.677459     -1.562102      2.794322
  C      -8.987743     -0.382059      2.533586
  C      -8.129597      0.150284      3.507568
  C      -7.425722      1.430452      3.206269
  O      -7.672170      2.123936      2.220787
  N      -6.375125      1.758940      4.052509
  C      -6.435256      2.403365      5.146216
  C      -7.978939     -0.512437      4.734325
  H      -3.811251     -5.757201      6.994418
  H      -3.154957     -4.145376      7.354214
  H      -3.913666     -5.107380      8.649123
  H      -6.142982     -4.916404      7.516336
  H      -5.484042     -3.315108      7.869626
  H      -6.464234     -5.660466      5.214841
  H      -6.629607     -5.048840      2.815860
  H      -5.704444     -2.863346      2.017614
  H      -2.111678     -0.994350      5.054578
  H      -4.504831     -1.927471      6.042528
  H      -0.247202      7.499798     -0.282724
  H      -1.582981      6.475485      0.302207
  H      -1.931874      8.062538     -0.415605
  H      -0.379164      7.611878      2.213441
  H      -0.740721      9.193645      1.505805
  H      -2.956347     10.189176      1.720509
  H      -5.202047     10.156707      2.778020
  H      -5.997041      8.098063      3.959321
  H      -2.359646      6.312282      5.778690
  H      -2.243587      6.173894      3.065784
  H     -10.656488     -2.071668      6.956980
  H      -9.573981     -0.771031      7.493611
  H      -9.546861     -2.349255      8.322469
  H      -8.653548     -3.441307      6.247944
  H      -7.574498     -2.150953      6.784780
  H     -10.077313     -3.132244      4.222289
  H     -10.336467     -1.984971      2.034126
  H      -9.093157      0.143135      1.583902
  H      -7.378699      2.768036      5.584876
  H      -7.296669     -0.116570      5.488772
  N      -3.599310      2.451622      3.540607
  N      -3.727863      2.042742      2.337789
  H      -4.179107      1.097984      2.203718
  H      -3.006249      2.317252      1.665825
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.386887709864
  N      -2.443940      1.034377      5.630655
  Mo     -3.447608      2.796502      5.270769
  N      -5.315987      2.722539      5.903415
  C      -5.507791      3.371196      7.215572
  C      -4.579635      2.707780      8.219318
  N      -3.185966      2.681565      7.670687
  C      -2.471631      1.404964      8.000183
  C      -1.613169      0.938876      6.826037
  C      -2.402249      3.868164      8.135557
  C      -1.284196      4.206409      7.143714
  N      -1.903722      4.215862      5.822010
  H      -0.705842      1.547495      6.713707
  H      -1.283419     -0.098436      7.002100
  H      -1.877899      1.527148      8.920143
  H      -3.234566      0.639161      8.188213
  H      -0.867256      5.198466      7.385157
  H      -0.459297      3.485820      7.178618
  H      -3.091769      4.723838      8.176937
  H      -2.017167      3.692872      9.153748
  H      -6.553563      3.271036      7.543364
  H      -5.297300      4.449680      7.121428
  H      -4.906141      1.670750      8.366256
  H      -4.610788      3.216397      9.195446
  C      -3.987641     -4.901122      7.546999
  C      -5.350801     -4.276291      7.216629
  C      -5.465132     -3.890513      5.764251
  C      -6.058937     -4.748454      4.828014
  C      -6.146902     -4.395243      3.477866
  C      -5.636980     -3.177430      3.039092
  C      -5.031446     -2.308118      3.960591
  C      -4.483219     -1.020066      3.468122
  O      -4.603538     -0.656780      2.281168
  N      -3.929419     -0.148379      4.359382
  C      -2.816957     -0.121357      5.000470
  C      -4.956992     -2.670546      5.312351
  C      -1.197384      7.512680      0.213190
  C      -1.092857      8.170851      1.596557
  C      -2.420882      8.195555      2.308915
  C      -3.265835      9.311506      2.239055
  C      -4.533156      9.298065      2.830802
  C      -4.982599      8.163463      3.498028
  C      -4.142185      7.043160      3.601469
  C      -4.666279      5.828273      4.279964
  O      -5.859177      5.559211      4.352375
  N      -3.730064      4.951821      4.864490
  C      -2.614983      5.292168      5.482242
  C      -2.870541      7.069726      3.008558
  C      -9.613228     -1.892180      7.363278
  C      -8.531297     -2.363831      6.382611
  C      -8.655794     -1.699797      5.034934
  C      -9.493399     -2.229242      4.044077
  C      -9.659349     -1.579821      2.817238
  C      -8.995636     -0.383754      2.562643
  C      -8.143873      0.159739      3.536426
  C      -7.468078      1.457630      3.239346
  O      -7.734395      2.149738      2.259963
  N      -6.402007      1.787560      4.070037
  C      -6.455133      2.435921      5.161634
  C      -7.974277     -0.508723      4.757961
  H      -3.816647     -5.807203      6.948324
  H      -3.170473     -4.196702      7.328227
  H      -3.927838     -5.176418      8.609616
  H      -6.154166     -4.983929      7.471188
  H      -5.504301     -3.383357      7.844052
  H      -6.469254     -5.703647      5.164756
  H      -6.623923     -5.073540      2.768833
  H      -5.700561     -2.877905      1.993228
  H      -2.134319     -0.988119      5.071915
  H      -4.518345     -1.975855      6.031360
  H      -0.219483      7.495785     -0.288145
  H      -1.557552      6.476155      0.298334
  H      -1.902992      8.059503     -0.428455
  H      -0.358542      7.621915      2.207508
  H      -0.715706      9.199240      1.490312
  H      -2.927138     10.203314      1.706472
  H      -5.172914     10.179270      2.763357
  H      -5.975688      8.124949      3.946338
  H      -2.336919      6.320511      5.761460
  H      -2.230930      6.184945      3.048037
  H     -10.617844     -2.118788      6.978100
  H      -9.554169     -0.804501      7.517512
  H      -9.502663     -2.384475      8.340289
  H      -8.594833     -3.456102      6.260154
  H      -7.534847     -2.151123      6.798858
  H     -10.021783     -3.166410      4.236583
  H     -10.312652     -2.011961      2.057415
  H      -9.116211      0.145690      1.617123
  H      -7.396113      2.800067      5.605828
  H      -7.296570     -0.104075      5.511169
  N      -3.620703      2.444480      3.559681
  N      -3.740861      2.027674      2.356498
  H      -4.195377      1.085208      2.223306
  H      -3.021307      2.307201      1.685211
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.387567926304
  N      -2.482367      1.033391      5.661941
  Mo     -3.462155      2.798220      5.273830
  N      -5.332133      2.736572      5.913764
  C      -5.521511      3.395547      7.219477
  C      -4.591630      2.743886      8.228635
  N      -3.198992      2.708216      7.681286
  C      -2.490345      1.434910      8.024766
  C      -1.645053      0.940556      6.852279
  C      -2.412403      3.899428      8.129381
  C      -1.292690      4.214435      7.134091
  N      -1.910322      4.215992      5.809872
  H      -0.729241      1.534959      6.728077
  H      -1.327963     -0.097681      7.041701
  H      -1.884499      1.565451      8.935946
  H      -3.254514      0.675761      8.232454
  H      -0.865046      5.205319      7.362686
  H      -0.472350      3.488502      7.175519
  H      -3.100708      4.756876      8.151485
  H      -2.034743      3.738345      9.152568
  H      -6.565797      3.287461      7.550887
  H      -5.318002      4.474370      7.114794
  H      -4.917644      1.709865      8.394630
  H      -4.621540      3.269891      9.196194
  C      -3.984993     -4.959452      7.495082
  C      -5.346760     -4.325133      7.177335
  C      -5.465164     -3.919952      5.729875
  C      -6.074586     -4.760824      4.787859
  C      -6.165006     -4.391881      3.442167
  C      -5.643553     -3.174832      3.014062
  C      -5.023902     -2.322570      3.940988
  C      -4.466002     -1.031858      3.459399
  O      -4.567577     -0.666599      2.271058
  N      -3.930409     -0.160964      4.364670
  C      -2.827613     -0.119868      5.013403
  C      -4.946068     -2.700344      5.288509
  C      -1.131925      7.511586      0.239382
  C      -1.068934      8.184239      1.617867
  C      -2.413030      8.201901      2.300257
  C      -3.265417      9.309869      2.206597
  C      -4.543243      9.290097      2.775940
  C      -4.994691      8.158444      3.446003
  C      -4.147508      7.045311      3.573716
  C      -4.671932      5.837029      4.263412
  O      -5.864923      5.563646      4.326373
  N      -3.738595      4.960388      4.850185
  C      -2.616169      5.296780      5.467593
  C      -2.867101      7.076829      2.999707
  C      -9.583319     -1.905191      7.395834
  C      -8.502648     -2.365800      6.409420
  C      -8.641785     -1.700469      5.063631
  C      -9.482633     -2.235545      4.078595
  C      -9.665953     -1.584145      2.855517
  C      -9.019107     -0.378827      2.601441
  C      -8.162133      0.169545      3.568256
  C      -7.504465      1.478073      3.264425
  O      -7.813372      2.178550      2.306607
  N      -6.418214      1.810860      4.073940
  C      -6.470277      2.447668      5.173528
  C      -7.972582     -0.503796      4.784365
  H      -3.818834     -5.857787      6.883556
  H      -3.166402     -4.255514      7.283248
  H      -3.921963     -5.249532      8.553499
  H      -6.151491     -5.033546      7.425172
  H      -5.494830     -3.441016      7.818319
  H      -6.494038     -5.714288      5.117784
  H      -6.652594     -5.057002      2.728038
  H      -5.712583     -2.860508      1.972713
  H      -2.130649     -0.974520      5.085416
  H      -4.494587     -2.021315      6.014852
  H      -0.142564      7.502054     -0.239006
  H      -1.481069      6.471765      0.325626
  H      -1.828796      8.043479     -0.424026
  H      -0.342716      7.651454      2.252429
  H      -0.699971      9.215457      1.510076
  H      -2.924835     10.200186      1.672776
  H      -5.188407     10.165623      2.689285
  H      -5.993566      8.117552      3.880695
  H      -2.326689      6.323304      5.741715
  H      -2.220136      6.198395      3.055478
  H     -10.588262     -2.139251      7.016003
  H      -9.533566     -0.817467      7.552800
  H      -9.465718     -2.397747      8.371969
  H      -8.555769     -3.458563      6.285941
  H      -7.505431     -2.145103      6.820389
  H      -9.997966     -3.179691      4.271862
  H     -10.321492     -2.021603      2.100748
  H      -9.156493      0.154100      1.660184
  H      -7.411133      2.796157      5.630425
  H      -7.288630     -0.096247      5.530326
  N      -3.617214      2.441453      3.564153
  N      -3.726034      2.015856      2.360232
  H      -4.177350      1.071336      2.229863
  H      -3.009885      2.309168      1.692404
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.388137577633
  N      -2.538236      1.035508      5.693908
  Mo     -3.477344      2.811694      5.287231
  N      -5.345147      2.767655      5.922547
  C      -5.539654      3.442861      7.219072
  C      -4.611191      2.805071      8.238461
  N      -3.218105      2.750260      7.691316
  C      -2.522787      1.472241      8.049631
  C      -1.692576      0.945849      6.879662
  C      -2.420442      3.938645      8.124166
  C      -1.295525      4.228005      7.127356
  N      -1.911964      4.223476      5.802636
  H      -0.767607      1.523794      6.741386
  H      -1.393915     -0.094477      7.084193
  H      -1.909893      1.608863      8.954854
  H      -3.295058      0.725549      8.270519
  H      -0.852528      5.214267      7.345759
  H      -0.487435      3.488336      7.177884
  H      -3.100381      4.803203      8.133249
  H      -2.045735      3.788784      9.150242
  H      -6.584873      3.338786      7.549103
  H      -5.339727      4.521846      7.104339
  H      -4.943338      1.776688      8.423926
  H      -4.637487      3.348077      9.197004
  C      -3.993412     -5.020835      7.443187
  C      -5.353497     -4.383790      7.125596
  C      -5.466219     -3.965044      5.681522
  C      -6.063238     -4.799838      4.726685
  C      -6.148776     -4.416527      3.384769
  C      -5.635613     -3.190925      2.972684
  C      -5.027824     -2.343814      3.911869
  C      -4.477789     -1.043283      3.450591
  O      -4.573990     -0.668590      2.262207
  N      -3.961609     -0.171370      4.364152
  C      -2.865862     -0.118170      5.032153
  C      -4.954327     -2.735563      5.256036
  C      -1.110918      7.500001      0.235393
  C      -1.046607      8.181125      1.609734
  C      -2.391094      8.206740      2.291418
  C      -3.236330      9.320063      2.196727
  C      -4.514268      9.308921      2.765839
  C      -4.972564      8.180800      3.437259
  C      -4.132503      7.062223      3.565962
  C      -4.664324      5.859227      4.260125
  O      -5.858546      5.594683      4.331794
  N      -3.733756      4.978604      4.845085
  C      -2.609834      5.309203      5.451683
  C      -2.852008      7.084953      2.991785
  C      -9.556782     -1.912196      7.433610
  C      -8.471754     -2.364720      6.447700
  C      -8.619037     -1.705923      5.099636
  C      -9.449246     -2.258165      4.114853
  C      -9.640803     -1.615098      2.888698
  C      -9.013313     -0.399924      2.631298
  C      -8.167643      0.164633      3.597879
  C      -7.529865      1.483035      3.294532
  O      -7.852110      2.178794      2.338508
  N      -6.436736      1.824432      4.092922
  C      -6.485699      2.472434      5.185799
  C      -7.968492     -0.500193      4.817019
  H      -3.825132     -5.913373      6.823889
  H      -3.174408     -4.314846      7.241200
  H      -3.935100     -5.320562      8.499092
  H      -6.160079     -5.093698      7.363445
  H      -5.504761     -3.505487      7.773704
  H      -6.477559     -5.759764      5.044015
  H      -6.626349     -5.077651      2.660263
  H      -5.701349     -2.866615      1.934164
  H      -2.162726     -0.967372      5.110630
  H      -4.513833     -2.060713      5.992832
  H      -0.121142      7.485466     -0.241988
  H      -1.462286      6.461624      0.327917
  H      -1.806156      8.029326     -0.431685
  H      -0.321808      7.650636      2.247594
  H      -0.675281      9.210671      1.494694
  H      -2.889850     10.207791      1.662487
  H      -5.154237     10.188116      2.678270
  H      -5.971537      8.146604      3.872276
  H      -2.310330      6.335045      5.717502
  H      -2.210723      6.202403      3.047996
  H     -10.559221     -2.157265      7.054310
  H      -9.517573     -0.823710      7.587455
  H      -9.433059     -2.401670      8.410435
  H      -8.513864     -3.458176      6.326779
  H      -7.476826     -2.132968      6.858063
  H      -9.949203     -3.210048      4.310350
  H     -10.286719     -2.066499      2.133962
  H      -9.157876      0.127380      1.687999
  H      -7.426464      2.822696      5.640773
  H      -7.290812     -0.078531      5.561108
  N      -3.633414      2.443473      3.579410
  N      -3.739207      1.996868      2.383764
  H      -4.187123      1.044118      2.261097
  H      -3.031559      2.295521      1.709254
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.388610056007
  N      -2.575086      1.026923      5.734641
  Mo     -3.487403      2.807420      5.296448
  N      -5.358416      2.782545      5.920478
  C      -5.560797      3.471333      7.208613
  C      -4.635754      2.845976      8.239954
  N      -3.239913      2.775163      7.700245
  C      -2.553601      1.497428      8.080928
  C      -1.728322      0.942094      6.921435
  C      -2.434874      3.961830      8.118457
  C      -1.301687      4.223445      7.123263
  N      -1.913253      4.211527      5.796686
  H      -0.794535      1.504541      6.775622
  H      -1.448126     -0.099892      7.141541
  H      -1.938997      1.644971      8.983146
  H      -3.331381      0.760477      8.314666
  H      -0.844302      5.205174      7.331706
  H      -0.506408      3.470928      7.185708
  H      -3.107459      4.832236      8.110544
  H      -2.065508      3.825891      9.148726
  H      -6.607001      3.369887      7.535376
  H      -5.364637      4.550262      7.085553
  H      -4.972031      1.821419      8.437406
  H      -4.663986      3.402019      9.190875
  C      -3.978039     -5.081837      7.406540
  C      -5.335148     -4.433483      7.101868
  C      -5.453920     -3.999752      5.663028
  C      -6.056923     -4.821715      4.700936
  C      -6.148161     -4.422316      3.364145
  C      -5.635472     -3.193343      2.963135
  C      -5.021954     -2.358453      3.909525
  C      -4.471556     -1.055693      3.465233
  O      -4.562633     -0.669008      2.280217
  N      -3.969944     -0.183262      4.389703
  C      -2.880411     -0.123098      5.064663
  C      -4.941777     -2.765992      5.248925
  C      -1.124756      7.519459      0.200943
  C      -1.040874      8.182181      1.583313
  C      -2.377781      8.210692      2.279615
  C      -3.213464      9.333048      2.206215
  C      -4.485476      9.327259      2.787766
  C      -4.946675      8.195942      3.451978
  C      -4.116184      7.068108      3.559868
  C      -4.654813      5.863901      4.248656
  O      -5.851864      5.622572      4.347664
  N      -3.729986      4.978783      4.834871
  C      -2.600301      5.301731      5.436211
  C      -2.841504      7.085389      2.972079
  C      -9.547778     -1.903090      7.451968
  C      -8.464599     -2.356069      6.463888
  C      -8.615511     -1.700650      5.114619
  C      -9.445462     -2.258063      4.132056
  C      -9.638067     -1.620025      2.903478
  C      -9.011540     -0.405026      2.641031
  C      -8.167131      0.164166      3.605684
  C      -7.531963      1.482590      3.295231
  O      -7.860267      2.171922      2.336186
  N      -6.439703      1.833461      4.089141
  C      -6.496241      2.479659      5.183974
  C      -7.966973     -0.495364      4.827112
  H      -3.818552     -5.969584      6.778055
  H      -3.155464     -4.378914      7.207033
  H      -3.916666     -5.391604      8.459334
  H      -6.145804     -5.139873      7.336786
  H      -5.478810     -3.560284      7.758685
  H      -6.471952     -5.784490      5.008759
  H      -6.630194     -5.074190      2.634121
  H      -5.705548     -2.858456      1.928355
  H      -2.168710     -0.966318      5.131234
  H      -4.497747     -2.100739      5.991758
  H      -0.139928      7.504272     -0.286616
  H      -1.482862      6.482416      0.283273
  H      -1.822864      8.062732     -0.451805
  H      -0.313729      7.638013      2.206773
  H      -0.662812      9.210204      1.476653
  H      -2.864154     10.223564      1.678420
  H      -5.118853     10.212676      2.715770
  H      -5.941376      8.165933      3.897192
  H      -2.289309      6.326262      5.693357
  H      -2.208923      6.195650      3.009088
  H     -10.550628     -2.149355      7.074455
  H      -9.508774     -0.814429      7.604443
  H      -9.421040     -2.392136      8.428612
  H      -8.505863     -3.449815      6.344999
  H      -7.469147     -2.123649      6.872521
  H      -9.943478     -3.210237      4.331153
  H     -10.282750     -2.075321      2.150014
  H      -9.157660      0.118434      1.695908
  H      -7.439855      2.823156      5.637865
  H      -7.287746     -0.070079      5.568385
  N      -3.624929      2.438036      3.585938
  N      -3.719538      1.982578      2.394053
  H      -4.159438      1.024522      2.265553
  H      -3.011470      2.292477      1.724605
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.388993003960
  N      -2.637677      1.025938      5.770247
  Mo     -3.506778      2.818381      5.311649
  N      -5.380759      2.816798      5.924151
  C      -5.584646      3.517612      7.205581
  C      -4.665413      2.898731      8.246688
  N      -3.269225      2.806679      7.711091
  C      -2.597398      1.525935      8.108607
  C      -1.785985      0.941963      6.954303
  C      -2.451566      3.987543      8.118769
  C      -1.311749      4.222902      7.124263
  N      -1.920836      4.208653      5.796608
  H      -0.843156      1.485776      6.796500
  H      -1.525080     -0.102232      7.187116
  H      -1.976117      1.680502      9.004882
  H      -3.383477      0.803329      8.358849
  H      -0.837635      5.197871      7.326399
  H      -0.531138      3.456159      7.194839
  H      -3.113530      4.865906      8.099033
  H      -2.085538      3.860169      9.151567
  H      -6.631736      3.423491      7.530980
  H      -5.385533      4.594782      7.073742
  H      -5.011206      1.879894      8.457373
  H      -4.690253      3.467881      9.189530
  C      -3.991629     -5.149502      7.347374
  C      -5.347378     -4.496646      7.046839
  C      -5.460865     -4.040574      5.614888
  C      -6.050286     -4.852199      4.635696
  C      -6.137884     -4.432249      3.305142
  C      -5.634880     -3.192434      2.926827
  C      -5.035527     -2.366777      3.890906
  C      -4.496067     -1.054418      3.469814
  O      -4.575512     -0.657457      2.287044
  N      -4.009360     -0.184765      4.404223
  C      -2.927890     -0.120887      5.085068
  C      -4.958161     -2.795486      5.224014
  C      -1.096916      7.514880      0.193138
  C      -1.018700      8.176574      1.576453
  C      -2.358933      8.209716      2.266143
  C      -3.189753      9.335504      2.185839
  C      -4.463975      9.336998      2.762033
  C      -4.931467      8.210038      3.429442
  C      -4.105784      7.079664      3.545744
  C      -4.651053      5.885218      4.247286
  O      -5.849052      5.644917      4.335964
  N      -3.732044      4.992295      4.831100
  C      -2.595212      5.304668      5.427210
  C      -2.829849      7.088607      2.960175
  C      -9.485518     -1.902299      7.500380
  C      -8.404768     -2.347372      6.505689
  C      -8.573797     -1.701067      5.154214
  C      -9.402803     -2.274632      4.180051
  C      -9.611464     -1.645768      2.949237
  C      -9.001488     -0.424822      2.675069
  C      -8.158592      0.160559      3.631286
  C      -7.542487      1.485244      3.310679
  O      -7.885634      2.166580      2.349990
  N      -6.451501      1.851560      4.097240
  C      -6.515589      2.506149      5.187700
  C      -7.942832     -0.488915      4.855332
  H      -3.829420     -6.027315      6.705729
  H      -3.167869     -4.443644      7.162947
  H      -3.935577     -5.475663      8.395528
  H      -6.158686     -5.207229      7.266678
  H      -5.495522     -3.633583      7.715956
  H      -6.457947     -5.823902      4.925069
  H      -6.609842     -5.076649      2.561909
  H      -5.701036     -2.842953      1.896764
  H      -2.209260     -0.957179      5.163520
  H      -4.525478     -2.138056      5.980074
  H      -0.109413      7.498386     -0.289007
  H      -1.457293      6.478441      0.272506
  H      -1.790478      8.060146     -0.462820
  H      -0.296017      7.630481      2.203521
  H      -0.637938      9.203773      1.471422
  H      -2.834519     10.222957      1.656755
  H      -5.093807     10.224537      2.684640
  H      -5.927323      8.185696      3.872525
  H      -2.270841      6.327267      5.675302
  H      -2.200867      6.196540      3.003379
  H     -10.488063     -2.162394      7.131321
  H      -9.457807     -0.812439      7.646819
  H      -9.344851     -2.385315      8.478118
  H      -8.433852     -3.442169      6.392938
  H      -7.409319     -2.100773      6.905876
  H      -9.887759     -3.231670      4.388132
  H     -10.254817     -2.113294      2.202068
  H      -9.160463      0.090985      1.727830
  H      -7.462742      2.844786      5.637842
  H      -7.264491     -0.050345      5.589827
  N      -3.635541      2.446927      3.598841
  N      -3.725134      1.982880      2.411970
  H      -4.163072      1.021391      2.279494
  H      -3.026773      2.303487      1.736739
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389304765590
  N      -2.673356      1.019739      5.812861
  Mo     -3.518909      2.816475      5.333203
  N      -5.395040      2.835051      5.945805
  C      -5.588961      3.549595      7.220861
  C      -4.671475      2.936879      8.267734
  N      -3.277033      2.829542      7.730466
  C      -2.610009      1.551209      8.143392
  C      -1.813284      0.943463      6.991986
  C      -2.450568      4.012207      8.119509
  C      -1.311918      4.223062      7.117800
  N      -1.924442      4.200279      5.790734
  H      -0.865414      1.473142      6.818265
  H      -1.562363     -0.100631      7.236643
  H      -1.978364      1.717496      9.030318
  H      -3.398048      0.839175      8.416784
  H      -0.825829      5.194799      7.307242
  H      -0.539326      3.449109      7.194526
  H      -3.106667      4.894554      8.087652
  H      -2.083364      3.898193      9.153370
  H      -6.635369      3.463994      7.551122
  H      -5.383469      4.623356      7.074508
  H      -5.023349      1.922486      8.490761
  H      -4.688956      3.517755      9.203222
  C      -3.954525     -5.207177      7.311694
  C      -5.314386     -4.553423      7.031822
  C      -5.440893     -4.078621      5.606891
  C      -6.027265     -4.883621      4.619987
  C      -6.125209     -4.447760      3.295212
  C      -5.635319     -3.198185      2.930406
  C      -5.039818     -2.379266      3.902921
  C      -4.513221     -1.057881      3.494682
  O      -4.584173     -0.654404      2.314161
  N      -4.037533     -0.192717      4.438824
  C      -2.952634     -0.124777      5.122154
  C      -4.952775     -2.824420      5.229941
  C      -1.095087      7.500080      0.176904
  C      -1.017960      8.162326      1.559906
  C      -2.358169      8.198540      2.249394
  C      -3.188092      9.324789      2.163780
  C      -4.461416      9.331157      2.741879
  C      -4.928650      8.208717      3.417052
  C      -4.104383      7.077935      3.538024
  C      -4.650089      5.891306      4.251761
  O      -5.849415      5.657063      4.343579
  N      -3.734663      4.993050      4.832768
  C      -2.592626      5.299733      5.413404
  C      -2.829574      7.081824      2.950020
  C      -9.474929     -1.913701      7.486607
  C      -8.398600     -2.345342      6.481649
  C      -8.575281     -1.684424      5.138523
  C      -9.407811     -2.248138      4.161771
  C      -9.622347     -1.605157      2.939266
  C      -9.015503     -0.380318      2.676685
  C      -8.168316      0.195691      3.635618
  C      -7.554038      1.523573      3.324078
  O      -7.903087      2.215305      2.372076
  N      -6.464216      1.882713      4.113576
  C      -6.529342      2.527079      5.210797
  C      -7.946822     -0.468366      4.850595
  H      -3.795708     -6.075943      6.657040
  H      -3.133830     -4.496999      7.129678
  H      -3.888376     -5.547278      8.354860
  H      -6.121409     -5.269859      7.249062
  H      -5.459268     -3.699772      7.713459
  H      -6.423510     -5.863298      4.898173
  H      -6.594969     -5.087105      2.546288
  H      -5.710396     -2.836282      1.905327
  H      -2.224057     -0.953957      5.181061
  H      -4.521805     -2.173211      5.992658
  H      -0.107340      7.483241     -0.304653
  H      -1.455639      6.463799      0.255876
  H      -1.788026      8.045443     -0.479676
  H      -0.296107      7.616366      2.188172
  H      -0.636206      9.189148      1.454517
  H      -2.832352     10.208877      1.629402
  H      -5.090396     10.218902      2.660307
  H      -5.923379      8.188107      3.862730
  H      -2.254999      6.321864      5.645853
  H      -2.201185      6.189400      2.998360
  H     -10.478875     -2.171743      7.119891
  H      -9.448795     -0.825492      7.645396
  H      -9.328764     -2.407102      8.458368
  H      -8.425764     -3.438995      6.357729
  H      -7.401597     -2.100389      6.879294
  H      -9.890480     -3.208096      4.361452
  H     -10.268813     -2.064674      2.189733
  H      -9.179275      0.145762      1.735954
  H      -7.475738      2.863116      5.664480
  H      -7.265553     -0.037688      5.586761
  N      -3.644159      2.434770      3.620868
  N      -3.729461      1.964085      2.436909
  H      -4.169441      1.003150      2.307415
  H      -3.035553      2.287415      1.758295
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389545512338
  N      -2.717351      1.020443      5.852454
  Mo     -3.529765      2.824746      5.354385
  N      -5.410665      2.859740      5.956511
  C      -5.601756      3.589128      7.222760
  C      -4.690386      2.982151      8.278906
  N      -3.294423      2.861065      7.746839
  C      -2.636109      1.583032      8.176141
  C      -1.853151      0.949472      7.029909
  C      -2.460741      4.043620      8.123864
  C      -1.318953      4.232175      7.120738
  N      -1.930090      4.200754      5.792607
  H      -0.898855      1.463100      6.843396
  H      -1.615177     -0.094767      7.287420
  H      -1.996828      1.759517      9.055456
  H      -3.429193      0.884810      8.469912
  H      -0.822233      5.200352      7.300344
  H      -0.555417      3.450396      7.207281
  H      -3.109757      4.930670      8.080739
  H      -2.095048      3.940321      9.159272
  H      -6.649478      3.514377      7.552046
  H      -5.388656      4.659352      7.063256
  H      -5.049465      1.971857      8.509760
  H      -4.706030      3.571892      9.208724
  C      -3.954621     -5.275764      7.257606
  C      -5.309376     -4.603257      6.996745
  C      -5.440317     -4.108644      5.578949
  C      -6.030949     -4.899654      4.583165
  C      -6.131847     -4.446350      3.264280
  C      -5.640022     -3.192872      2.914712
  C      -5.040092     -2.388270      3.896821
  C      -4.508235     -1.064723      3.503566
  O      -4.573298     -0.648717      2.326427
  N      -4.055639     -0.203770      4.460896
  C      -2.977891     -0.125300      5.150918
  C      -4.951554     -2.850927      5.217507
  C      -1.101467      7.500985      0.148064
  C      -1.008522      8.147206      1.537659
  C      -2.344286      8.192670      2.235262
  C      -3.165476      9.325848      2.154878
  C      -4.435583      9.342580      2.739705
  C      -4.908476      8.223453      3.416618
  C      -4.093155      7.085716      3.531880
  C      -4.645371      5.903273      4.247223
  O      -5.846788      5.683607      4.349030
  N      -3.736568      4.999234      4.829694
  C      -2.589452      5.300946      5.404351
  C      -2.821116      7.079458      2.937740
  C      -9.448725     -1.918044      7.504929
  C      -8.374597     -2.347784      6.496715
  C      -8.556720     -1.689111      5.153085
  C      -9.387396     -2.257903      4.178028
  C      -9.605390     -1.617635      2.954775
  C      -9.004705     -0.390583      2.689683
  C      -8.159677      0.191675      3.646997
  C      -7.552054      1.521787      3.332459
  O      -7.897912      2.205286      2.372415
  N      -6.472798      1.893764      4.128306
  C      -6.542184      2.545011      5.221117
  C      -7.934370     -0.469894      4.863050
  H      -3.810782     -6.137752      6.590627
  H      -3.127029     -4.572655      7.078427
  H      -3.884472     -5.630150      8.295774
  H      -6.122291     -5.313788      7.210824
  H      -5.439774     -3.756604      7.689793
  H      -6.427787     -5.882609      4.848776
  H      -6.605824     -5.074734      2.508775
  H      -5.717746     -2.817399      1.894795
  H      -2.234761     -0.941526      5.207913
  H      -4.515677     -2.210574      5.986968
  H      -0.116833      7.478048     -0.339636
  H      -1.473463      6.468124      0.217930
  H      -1.791896      8.061441     -0.498388
  H      -0.289804      7.585709      2.155740
  H      -0.615238      9.170526      1.440997
  H      -2.804940     10.207248      1.619222
  H      -5.057694     10.235527      2.662325
  H      -5.901040      8.210268      3.867301
  H      -2.241277      6.322610      5.623924
  H      -2.200262      6.181607      2.983223
  H     -10.453192     -2.180014      7.142446
  H      -9.425485     -0.829458      7.661780
  H      -9.297110     -2.409316      8.476932
  H      -8.399291     -3.441746      6.375014
  H      -7.376853     -2.098749      6.890545
  H      -9.865613     -3.219680      4.379712
  H     -10.250673     -2.080774      2.206387
  H      -9.171164      0.132723      1.747841
  H      -7.490919      2.882994      5.669028
  H      -7.256195     -0.034311      5.599057
  N      -3.653416      2.428367      3.643425
  N      -3.731596      1.952253      2.461914
  H      -4.174173      0.992600      2.332056
  H      -3.044477      2.279970      1.778784
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389694937342
  N      -2.761193      1.018291      5.887462
  Mo     -3.545756      2.828091      5.368448
  N      -5.432470      2.887324      5.961154
  C      -5.617496      3.629918      7.219522
  C      -4.714940      3.022879      8.283260
  N      -3.317911      2.886164      7.757532
  C      -2.669941      1.608408      8.204461
  C      -1.897375      0.949780      7.066142
  C      -2.475638      4.066561      8.122970
  C      -1.330781      4.230669      7.119190
  N      -1.941265      4.193469      5.790347
  H      -0.935404      1.446798      6.872633
  H      -1.673987     -0.094384      7.335611
  H      -2.025469      1.793039      9.078264
  H      -3.468456      0.923781      8.514988
  H      -0.821429      5.194100      7.288621
  H      -0.577271      3.440079      7.214346
  H      -3.116428      4.958839      8.067828
  H      -2.112838      3.972440      9.160160
  H      -6.666648      3.568737      7.547728
  H      -5.392753      4.696235      7.049774
  H      -5.083478      2.017024      8.517928
  H      -4.728609      3.618252      9.209692
  C      -3.973843     -5.334257      7.212266
  C      -5.327202     -4.656826      6.956659
  C      -5.451013     -4.138645      5.546447
  C      -6.026412     -4.919750      4.533970
  C      -6.119276     -4.448385      3.221010
  C      -5.633432     -3.186536      2.894271
  C      -5.049123     -2.390847      3.893050
  C      -4.526375     -1.057531      3.518438
  O      -4.570724     -0.640619      2.340397
  N      -4.090291     -0.200437      4.489631
  C      -3.008470     -0.121343      5.176453
  C      -4.969229     -2.871672      5.208134
  C      -1.111029      7.504444      0.115675
  C      -0.997022      8.125813      1.514919
  C      -2.327028      8.184682      2.222465
  C      -3.134699      9.328143      2.150921
  C      -4.400095      9.359370      2.745161
  C      -4.881878      8.244632      3.423138
  C      -4.080185      7.096348      3.529164
  C      -4.642329      5.919164      4.245639
  O      -5.846068      5.718825      4.360362
  N      -3.742513      5.005139      4.826059
  C      -2.588724      5.297813      5.392050
  C      -2.812640      7.075622      2.925514
  C      -9.408992     -1.924778      7.532157
  C      -8.325423     -2.338406      6.527367
  C      -8.518674     -1.690575      5.179830
  C      -9.341740     -2.277156      4.208956
  C      -9.571779     -1.646049      2.983159
  C      -8.989880     -0.411648      2.710835
  C      -8.152246      0.188697      3.663626
  C      -7.563415      1.525409      3.340850
  O      -7.911492      2.192100      2.369681
  N      -6.490789      1.916640      4.134494
  C      -6.561428      2.571431      5.225178
  C      -7.915773     -0.463094      4.882981
  H      -3.827611     -6.184801      6.531229
  H      -3.145039     -4.629321      7.048989
  H      -3.908637     -5.706538      8.244460
  H      -6.140001     -5.372056      7.154943
  H      -5.461086     -3.821644      7.662764
  H      -6.417394     -5.909797      4.781238
  H      -6.581729     -5.069502      2.452523
  H      -5.704584     -2.797524      1.878949
  H      -2.255407     -0.928963      5.218688
  H      -4.542853     -2.240008      5.990062
  H      -0.130443      7.472455     -0.379644
  H      -1.500577      6.477215      0.171306
  H      -1.796047      8.087451     -0.516455
  H      -0.284717      7.541224      2.118750
  H      -0.585627      9.143273      1.432211
  H      -2.766869     10.206171      1.614648
  H      -5.011603     10.260179      2.674614
  H      -5.871018      8.242624      3.881421
  H      -2.224948      6.316946      5.597922
  H      -2.203485      6.169535      2.964141
  H     -10.407734     -2.209304      7.170827
  H      -9.408205     -0.835068      7.682833
  H      -9.248184     -2.407116      8.507162
  H      -8.327951     -3.433384      6.412331
  H      -7.333452     -2.066022      6.920625
  H      -9.804948     -3.245049      4.416347
  H     -10.211766     -2.122244      2.238392
  H      -9.165340      0.104068      1.766406
  H      -7.511804      2.904035      5.674173
  H      -7.244537     -0.012632      5.616631
  N      -3.654093      2.430861      3.654985
  N      -3.722360      1.955901      2.473784
  H      -4.166915      0.995867      2.341540
  H      -3.039169      2.290626      1.790447
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389684582964
  N      -2.789703      1.025274      5.911704
  Mo     -3.555749      2.841890      5.394087
  N      -5.441737      2.906490      5.985164
  C      -5.624403      3.651950      7.242030
  C      -4.720877      3.042723      8.303732
  N      -3.322933      2.906511      7.776102
  C      -2.672375      1.628993      8.224921
  C      -1.914337      0.959784      7.083036
  C      -2.481656      4.087275      8.137680
  C      -1.337973      4.247390      7.132342
  N      -1.950797      4.205034      5.805319
  H      -0.951947      1.452352      6.877421
  H      -1.692558     -0.083276      7.357360
  H      -2.018509      1.818735      9.090383
  H      -3.469580      0.949291      8.548778
  H      -0.826372      5.210302      7.296861
  H      -0.586834      3.454177      7.230278
  H      -3.122019      4.979871      8.082158
  H      -2.116192      3.995831      9.174138
  H      -6.674009      3.597823      7.570617
  H      -5.395981      4.718019      7.072453
  H      -5.090213      2.036426      8.534034
  H      -4.733673      3.633987      9.233171
  C      -3.895471     -5.407168      7.175863
  C      -5.250530     -4.719612      6.960637
  C      -5.404614     -4.186220      5.558677
  C      -5.993754     -4.959751      4.548635
  C      -6.109767     -4.476663      3.241798
  C      -5.634294     -3.210275      2.918706
  C      -5.038726     -2.419881      3.914842
  C      -4.530009     -1.079325      3.544197
  O      -4.575974     -0.662749      2.364558
  N      -4.104821     -0.217616      4.515847
  C      -3.024265     -0.118236      5.195141
  C      -4.935335     -2.912342      5.224505
  C      -1.133483      7.479750      0.084453
  C      -0.996271      8.085476      1.488527
  C      -2.320187      8.162311      2.205969
  C      -3.115646      9.314198      2.133269
  C      -4.376684      9.362837      2.735086
  C      -4.866825      8.257234      3.422163
  C      -4.076733      7.101175      3.530640
  C      -4.646561      5.933218      4.257164
  O      -5.850846      5.736855      4.370725
  N      -3.750502      5.015218      4.837410
  C      -2.594208      5.307218      5.400998
  C      -2.813319      7.062570      2.918523
  C      -9.431775     -1.917835      7.501454
  C      -8.354613     -2.326794      6.487495
  C      -8.549279     -1.664071      5.147751
  C      -9.376196     -2.235785      4.171346
  C      -9.603351     -1.590515      2.952267
  C      -9.013332     -0.357043      2.692302
  C      -8.172958      0.227641      3.651671
  C      -7.570989      1.562001      3.347186
  O      -7.903109      2.239298      2.377804
  N      -6.509495      1.944880      4.158220
  C      -6.573852      2.596752      5.249653
  C      -7.940720     -0.436937      4.864373
  H      -3.771874     -6.251677      6.482959
  H      -3.067150     -4.705426      6.998710
  H      -3.807077     -5.790179      8.202331
  H      -6.061935     -5.433058      7.171890
  H      -5.361957     -3.890771      7.677894
  H      -6.375689     -5.954145      4.792409
  H      -6.581576     -5.092989      2.475203
  H      -5.722853     -2.813173      1.907824
  H      -2.256005     -0.911641      5.227863
  H      -4.498587     -2.285142      6.004244
  H      -0.157537      7.433949     -0.418860
  H      -1.541937      6.459820      0.134233
  H      -1.812309      8.081262     -0.536812
  H      -0.291000      7.481273      2.080830
  H      -0.566399      9.095735      1.411749
  H      -2.741410     10.184994      1.589748
  H      -4.978519     10.270041      2.663935
  H      -5.853073      8.268698      3.886420
  H      -2.227536      6.326348      5.601507
  H      -2.214742      6.149772      2.959152
  H     -10.433389     -2.194101      7.141936
  H      -9.424968     -0.829737      7.662599
  H      -9.267916     -2.410834      8.470502
  H      -8.364089     -3.420389      6.360763
  H      -7.359815     -2.063008      6.879273
  H      -9.844527     -3.203336      4.368380
  H     -10.246043     -2.054902      2.202501
  H      -9.184164      0.169251      1.752891
  H      -7.522127      2.940678      5.694471
  H      -7.266303      0.001703      5.602192
  N      -3.673009      2.432181      3.683159
  N      -3.736168      1.958141      2.501331
  H      -4.179734      0.995584      2.362520
  H      -3.054567      2.298086      1.818840
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389801281075
  N      -2.759498      1.029559      5.919924
  Mo     -3.537688      2.838732      5.399676
  N      -5.426537      2.896226      5.990869
  C      -5.612557      3.642357      7.246577
  C      -4.709036      3.035450      8.309219
  N      -3.310371      2.906115      7.783754
  C      -2.654809      1.632126      8.234430
  C      -1.889802      0.966260      7.095336
  C      -2.476378      4.092641      8.144498
  C      -1.333708      4.260863      7.139174
  N      -1.946255      4.214416      5.811426
  H      -0.928309      1.463011      6.895682
  H      -1.664045     -0.075782      7.370298
  H      -2.003470      1.824228      9.101319
  H      -3.449303      0.948419      8.556702
  H      -0.829393      5.227813      7.302794
  H      -0.575639      3.474348      7.236591
  H      -3.122927      4.980571      8.087388
  H      -2.112169      4.003480      9.181644
  H      -6.662048      3.584246      7.574407
  H      -5.386982      4.708797      7.076426
  H      -5.073988      2.027012      8.537506
  H      -4.726369      3.625194      9.239442
  C      -3.986194     -5.425958      7.161801
  C      -5.315255     -4.691037      6.939418
  C      -5.443383     -4.153301      5.536924
  C      -6.051179     -4.908119      4.523629
  C      -6.149246     -4.419696      3.217290
  C      -5.638822     -3.165799      2.899185
  C      -5.024711     -2.394732      3.899098
  C      -4.489517     -1.062253      3.536707
  O      -4.528559     -0.637010      2.361236
  N      -4.074792     -0.207066      4.518862
  C      -2.989971     -0.109633      5.198037
  C      -4.936021     -2.893585      5.206997
  C      -1.155447      7.492243      0.068567
  C      -1.015406      8.086241      1.477375
  C      -2.338322      8.159617      2.196812
  C      -3.138305      9.308252      2.123970
  C      -4.398369      9.352745      2.728274
  C      -4.882793      8.246548      3.418320
  C      -4.087791      7.093921      3.527481
  C      -4.650881      5.925101      4.257828
  O      -5.854196      5.722584      4.371583
  N      -3.750138      5.012391      4.839715
  C      -2.598239      5.313777      5.404464
  C      -2.825904      7.059084      2.911922
  C      -9.447248     -1.920788      7.511672
  C      -8.346467     -2.330750      6.524127
  C      -8.520829     -1.683714      5.173490
  C      -9.327842     -2.271792      4.190209
  C      -9.539098     -1.641953      2.960335
  C      -8.954308     -0.406849      2.696787
  C      -8.133041      0.194275      3.662314
  C      -7.537765      1.530614      3.350256
  O      -7.868688      2.196554      2.372801
  N      -6.481982      1.925817      4.162692
  C      -6.553821      2.578034      5.253559
  C      -7.914718     -0.456023      4.885778
  H      -3.888991     -6.274844      6.469916
  H      -3.132319     -4.754268      6.988440
  H      -3.916490     -5.811435      8.188820
  H      -6.152413     -5.375138      7.146021
  H      -5.401230     -3.858902      7.656364
  H      -6.463543     -5.890827      4.765277
  H      -6.637080     -5.020312      2.448223
  H      -5.717625     -2.761432      1.890408
  H      -2.216385     -0.898046      5.222674
  H      -4.485440     -2.280350      5.989944
  H      -0.180401      7.448805     -0.436701
  H      -1.565763      6.472608      0.110807
  H      -1.834139      8.099902     -0.546885
  H      -0.310726      7.475962      2.064215
  H      -0.583311      9.096171      1.408605
  H      -2.768724     10.179621      1.578131
  H      -5.003769     10.257592      2.656750
  H      -5.867894      8.255336      3.885133
  H      -2.237362      6.335352      5.602449
  H      -2.223648      6.148728      2.952242
  H     -10.439192     -2.209571      7.135406
  H      -9.453376     -0.831047      7.661690
  H      -9.299231     -2.402048      8.489239
  H      -8.343748     -3.425575      6.408974
  H      -7.361828     -2.054572      6.932634
  H      -9.792653     -3.240480      4.390150
  H     -10.166646     -2.119242      2.205851
  H      -9.114519      0.108407      1.749387
  H      -7.505620      2.914895      5.696743
  H      -7.254592     -0.004807      5.628728
  N      -3.645074      2.432774      3.688049
  N      -3.704998      1.959750      2.505229
  H      -4.132978      0.991530      2.371173
  H      -3.032664      2.311320      1.819521
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389665713247
  N      -2.755461      1.026211      5.919587
  Mo     -3.536618      2.830952      5.396010
  N      -5.423790      2.894961      5.992786
  C      -5.605398      3.639405      7.250505
  C      -4.701042      3.032613      8.311691
  N      -3.304490      2.901031      7.783738
  C      -2.650535      1.626187      8.233513
  C      -1.885570      0.962759      7.092727
  C      -2.469045      4.088097      8.140353
  C      -1.330040      4.258539      7.130798
  N      -1.945688      4.210385      5.804098
  H      -0.925579      1.462673      6.893973
  H      -1.656158     -0.078568      7.367273
  H      -1.998612      1.815490      9.100609
  H      -3.445288      0.941839      8.553599
  H      -0.827054      5.226373      7.293119
  H      -0.569814      3.473621      7.225230
  H      -3.116805      4.975291      8.083655
  H      -2.102421      3.999673      9.176713
  H      -6.653915      3.580475      7.581232
  H      -5.379777      4.706110      7.081884
  H      -5.066223      2.025875      8.546897
  H      -4.716861      3.627089      9.239025
  C      -3.973115     -5.432196      7.171510
  C      -5.308152     -4.706984      6.952375
  C      -5.440729     -4.163586      5.552434
  C      -6.035605     -4.924175      4.535700
  C      -6.133590     -4.436278      3.229539
  C      -5.634057     -3.177492      2.914409
  C      -5.033757     -2.399484      3.917480
  C      -4.503621     -1.065780      3.549949
  O      -4.534750     -0.651543      2.371103
  N      -4.084921     -0.204660      4.526249
  C      -2.997338     -0.113784      5.203600
  C      -4.947737     -2.896585      5.226539
  C      -1.162048      7.500564      0.064932
  C      -1.020046      8.091559      1.474802
  C      -2.341454      8.161370      2.197279
  C      -3.141703      9.310329      2.132467
  C      -4.400573      9.350997      2.739662
  C      -4.883509      8.240538      3.423891
  C      -4.088478      7.087019      3.523789
  C      -4.651060      5.912779      4.245353
  O      -5.854052      5.714730      4.367989
  N      -3.748212      5.003856      4.830472
  C      -2.599613      5.308880      5.394917
  C      -2.827227      7.056979      2.907398
  C      -9.458844     -1.915403      7.491339
  C      -8.348964     -2.315420      6.509768
  C      -8.522457     -1.668309      5.159409
  C      -9.324308     -2.257478      4.172543
  C      -9.536525     -1.624430      2.944220
  C      -8.957184     -0.385569      2.685743
  C      -8.139877      0.215376      3.654718
  C      -7.549783      1.556330      3.353560
  O      -7.892890      2.237092      2.391178
  N      -6.484651      1.936224      4.162303
  C      -6.552552      2.586011      5.255348
  C      -7.921176     -0.437475      4.876158
  H      -3.868733     -6.276852      6.475461
  H      -3.124570     -4.753153      7.002178
  H      -3.901094     -5.822352      8.196605
  H      -6.138184     -5.401378      7.154419
  H      -5.401721     -3.880227      7.674412
  H      -6.437032     -5.911895      4.775374
  H      -6.610180     -5.041992      2.457433
  H      -5.707775     -2.774477      1.904730
  H      -2.228367     -0.904313      5.269741
  H      -4.505390     -2.279924      6.011537
  H      -0.187857      7.459207     -0.442160
  H      -1.571236      6.480389      0.105829
  H      -1.842480      8.108823     -0.547984
  H      -0.313343      7.481056      2.058972
  H      -0.589413      9.102254      1.407764
  H      -2.773568     10.185169      1.591257
  H      -5.006327     10.256061      2.674162
  H      -5.868273      8.245805      3.891549
  H      -2.240198      6.331562      5.589853
  H      -2.224006      6.146803      2.941169
  H     -10.445957     -2.212629      7.109017
  H      -9.475063     -0.825778      7.641287
  H      -9.312691     -2.395481      8.469757
  H      -8.335746     -3.410085      6.393725
  H      -7.369462     -2.029460      6.923756
  H      -9.785106     -3.228835      4.368725
  H     -10.159885     -2.102637      2.186858
  H      -9.118801      0.132843      1.740267
  H      -7.502649      2.925144      5.700170
  H      -7.264336      0.013944      5.621906
  N      -3.646690      2.427077      3.684329
  N      -3.714384      1.950165      2.503928
  H      -4.156351      0.987215      2.372568
  H      -3.047287      2.296545      1.810477
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389789426183
  N      -2.776570      1.034932      5.903419
  Mo     -3.559076      2.844381      5.388360
  N      -5.443357      2.909105      5.986471
  C      -5.625907      3.651150      7.245749
  C      -4.721245      3.040454      8.305062
  N      -3.324964      2.906817      7.775362
  C      -2.672534      1.630008      8.219388
  C      -1.905202      0.970578      7.076125
  C      -2.485618      4.089219      8.137628
  C      -1.345707      4.258145      7.129837
  N      -1.959787      4.216468      5.802730
  H      -0.946056      1.472724      6.879378
  H      -1.674554     -0.070672      7.348425
  H      -2.022108      1.814949      9.088508
  H      -3.467763      0.942986      8.532444
  H      -0.839495      5.223916      7.294499
  H      -0.587989      3.470739      7.222977
  H      -3.130162      4.979009      8.084135
  H      -2.120529      3.995055      9.174065
  H      -6.674614      3.592309      7.575554
  H      -5.400553      4.718382      7.080116
  H      -5.088001      2.033476      8.537208
  H      -4.734178      3.631268      9.234689
  C      -3.994887     -5.414850      7.159815
  C      -5.336385     -4.705268      6.929952
  C      -5.464804     -4.160376      5.530358
  C      -6.043264     -4.925554      4.507631
  C      -6.136241     -4.436198      3.201702
  C      -5.646974     -3.171972      2.892543
  C      -5.061955     -2.390269      3.901278
  C      -4.533444     -1.054718      3.539774
  O      -4.563603     -0.635929      2.362503
  N      -4.112277     -0.197492      4.518060
  C      -3.023025     -0.104361      5.189912
  C      -4.982824     -2.887454      5.210662
  C      -1.116910      7.489979      0.085834
  C      -0.986415      8.082692      1.496182
  C      -2.315318      8.162441      2.203706
  C      -3.111585      9.313067      2.121130
  C      -4.376358      9.362197      2.715244
  C      -4.869767      8.258523      3.402886
  C      -4.079755      7.103171      3.518975
  C      -4.652613      5.936274      4.243629
  O      -5.857074      5.743023      4.358652
  N      -3.756415      5.020400      4.828855
  C      -2.606451      5.317999      5.398431
  C      -2.811597      7.065017      2.917588
  C      -9.397969     -1.952213      7.529644
  C      -8.286453     -2.329527      6.541283
  C      -8.482212     -1.686306      5.191806
  C      -9.285183     -2.289802      4.214371
  C      -9.519707     -1.663688      2.986808
  C      -8.960076     -0.417648      2.718406
  C      -8.141963      0.197963      3.677238
  C      -7.572140      1.545257      3.361975
  O      -7.928855      2.212868      2.395278
  N      -6.505898      1.944219      4.159467
  C      -6.572970      2.600685      5.248585
  C      -7.901995     -0.447337      4.899336
  H      -3.873601     -6.257555      6.464054
  H      -3.153425     -4.725548      6.998444
  H      -3.926804     -5.805208      8.185096
  H      -6.160444     -5.409090      7.123570
  H      -5.445990     -3.881382      7.653087
  H      -6.436155     -5.917713      4.743121
  H      -6.598891     -5.045918      2.424295
  H      -5.712542     -2.769882      1.881858
  H      -2.258308     -0.901496      5.213685
  H      -4.551305     -2.269080      6.000459
  H      -0.137542      7.440629     -0.410410
  H      -1.534073      6.473037      0.124161
  H      -1.786140      8.101900     -0.535713
  H      -0.290532      7.468595      2.089435
  H      -0.547919      9.090203      1.431864
  H      -2.735228     10.182779      1.577314
  H      -4.978529     10.268586      2.636451
  H      -5.859293      8.270809      3.860275
  H      -2.242078      6.337625      5.600042
  H      -2.209940      6.154334      2.967200
  H     -10.381195     -2.269167      7.153171
  H      -9.435611     -0.863258      7.680512
  H      -9.236371     -2.429657      8.506923
  H      -8.251421     -3.423714      6.424358
  H      -7.310110     -2.024126      6.948896
  H      -9.729547     -3.267386      4.417371
  H     -10.143538     -2.153749      2.237476
  H      -9.138286      0.095056      1.772824
  H      -7.522446      2.937143      5.696547
  H      -7.243121      0.015887      5.635899
  N      -3.672257      2.441570      3.678768
  N      -3.737543      1.970846      2.494752
  H      -4.173731      1.007034      2.358706
  H      -3.059655      2.317363      1.812093
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389801611856
  N      -2.759772      1.032164      5.914983
  Mo     -3.540314      2.841471      5.402336
  N      -5.427575      2.898972      5.994201
  C      -5.614675      3.642534      7.251185
  C      -4.710689      3.032242      8.311825
  N      -3.312077      2.904449      7.785252
  C      -2.656071      1.629700      8.231537
  C      -1.889533      0.967891      7.090035
  C      -2.478563      4.089866      8.149896
  C      -1.336737      4.262860      7.144861
  N      -1.950089      4.218506      5.818036
  H      -0.929281      1.467619      6.892133
  H      -1.662081     -0.074350      7.363364
  H      -2.005563      1.819046      9.099606
  H      -3.450626      0.943763      8.549058
  H      -0.834234      5.230377      7.310368
  H      -0.577366      3.477364      7.240166
  H      -3.125716      4.977649      8.096965
  H      -2.113354      3.997163      9.186377
  H      -6.664461      3.584848      7.578030
  H      -5.389240      4.709634      7.084710
  H      -5.075660      2.022814      8.536030
  H      -4.727552      3.617712      9.244743
  C      -3.963753     -5.437594      7.153106
  C      -5.291154     -4.695610      6.944815
  C      -5.431377     -4.157566      5.543734
  C      -6.046775     -4.912219      4.534876
  C      -6.155637     -4.423203      3.229531
  C      -5.648466     -3.168872      2.907938
  C      -5.027500     -2.398007      3.903679
  C      -4.495575     -1.065166      3.540776
  O      -4.532632     -0.640373      2.364784
  N      -4.080447     -0.209852      4.523002
  C      -2.993557     -0.107885      5.194862
  C      -4.927355     -2.897427      5.210440
  C      -1.152348      7.497389      0.063968
  C      -1.010771      8.078260      1.478187
  C      -2.334903      8.154683      2.195084
  C      -3.133981      9.303652      2.116873
  C      -4.395298      9.350738      2.718169
  C      -4.882003      8.246929      3.410530
  C      -4.087830      7.094434      3.525633
  C      -4.652963      5.928395      4.259206
  O      -5.856227      5.724123      4.368339
  N      -3.752774      5.015030      4.841817
  C      -2.601729      5.317078      5.411438
  C      -2.824671      7.056632      2.912576
  C      -9.459759     -1.920551      7.506048
  C      -8.355535     -2.326225      6.520512
  C      -8.528225     -1.677846      5.170304
  C      -9.334872     -2.264407      4.185765
  C      -9.542896     -1.634589      2.955404
  C      -8.955481     -0.400307      2.692550
  C      -8.135376      0.199145      3.659706
  C      -7.538455      1.535467      3.350395
  O      -7.865620      2.202245      2.372002
  N      -6.485385      1.929227      4.166345
  C      -6.555940      2.583990      5.255437
  C      -7.919714     -0.451391      4.883561
  H      -3.878905     -6.288416      6.461937
  H      -3.108005     -4.770756      6.968501
  H      -3.884506     -5.821599      8.179976
  H      -6.130257     -5.374695      7.160768
  H      -5.364636     -3.862962      7.662565
  H      -6.456532     -5.895220      4.779888
  H      -6.649623     -5.023406      2.464053
  H      -5.735257     -2.763905      1.900081
  H      -2.217440     -0.894285      5.210297
  H      -4.471113     -2.284306      5.990240
  H      -0.176609      7.450982     -0.439700
  H      -1.570527      6.480654      0.096967
  H      -1.825246      8.115297     -0.547624
  H      -0.311953      7.457804      2.061265
  H      -0.571195      9.085574      1.418669
  H      -2.762789     10.173232      1.569256
  H      -4.999867     10.255834      2.642713
  H      -5.868146      8.258048      3.875097
  H      -2.242639      6.338500      5.613315
  H      -2.222672      6.146432      2.957782
  H     -10.449973     -2.210912      7.126471
  H      -9.468827     -0.831119      7.658052
  H      -9.313092     -2.403428      8.483012
  H      -8.350218     -3.420812      6.403304
  H      -7.372307     -2.048643      6.931771
  H      -9.801539     -3.232446      4.384588
  H     -10.169768     -2.111201      2.199932
  H      -9.113636      0.115474      1.745080
  H      -7.506999      2.926348      5.696000
  H      -7.259871     -0.000981      5.627179
  N      -3.651394      2.434957      3.692322
  N      -3.711653      1.964300      2.508256
  H      -4.131328      0.993021      2.373406
  H      -3.038166      2.319686      1.825700
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389858388311
  N      -2.754006      1.032791      5.914691
  Mo     -3.542032      2.838980      5.401817
  N      -5.427993      2.899082      5.997743
  C      -5.612980      3.639381      7.257286
  C      -4.708562      3.028031      8.316301
  N      -3.311262      2.900678      7.788480
  C      -2.655051      1.625918      8.232394
  C      -1.885222      0.969342      7.089889
  C      -2.477111      4.086559      8.151540
  C      -1.337485      4.261737      7.144096
  N      -1.952295      4.218124      5.817653
  H      -0.926734      1.473456      6.895143
  H      -1.653861     -0.072201      7.361759
  H      -2.005661      1.812684      9.101913
  H      -3.448729      0.937086      8.545672
  H      -0.835814      5.229704      7.309699
  H      -0.576430      3.477532      7.236635
  H      -3.125435      4.973615      8.099227
  H      -2.110879      3.993471      9.187633
  H      -6.662057      3.579364      7.585848
  H      -5.388499      4.707089      7.093372
  H      -5.072664      2.018734      8.542522
  H      -4.725205      3.614613      9.248544
  C      -3.977516     -5.436130      7.157490
  C      -5.308669     -4.703101      6.941315
  C      -5.441583     -4.158553      5.542082
  C      -6.041470     -4.915221      4.525279
  C      -6.142559     -4.423580      3.220685
  C      -5.641017     -3.165133      2.907022
  C      -5.034617     -2.392221      3.910119
  C      -4.501491     -1.059102      3.548977
  O      -4.531821     -0.637401      2.372509
  N      -4.086353     -0.202959      4.531537
  C      -2.992923     -0.104364      5.196370
  C      -4.944868     -2.892894      5.217423
  C      -1.160575      7.491691      0.056873
  C      -1.014080      8.071308      1.471110
  C      -2.336169      8.150856      2.191244
  C      -3.134698      9.300248      2.112514
  C      -4.394595      9.349118      2.716732
  C      -4.880694      8.246480      3.411446
  C      -4.087557      7.093163      3.525449
  C      -4.653559      5.926924      4.257468
  O      -5.856979      5.728923      4.375266
  N      -3.753032      5.014415      4.841123
  C      -2.603720      5.317192      5.411076
  C      -2.824932      7.054672      2.911915
  C      -9.456973     -1.926273      7.501015
  C      -8.341542     -2.317761      6.522437
  C      -8.515526     -1.671573      5.171467
  C      -9.316689     -2.263578      4.185605
  C      -9.527854     -1.634611      2.955240
  C      -8.948433     -0.396256      2.693408
  C      -8.132893      0.207944      3.661572
  C      -7.544017      1.548644      3.354689
  O      -7.881854      2.220401      2.383697
  N      -6.485892      1.937899      4.166503
  C      -6.556239      2.589144      5.258199
  C      -7.914627     -0.441326      4.885343
  H      -3.879698     -6.282789      6.462884
  H      -3.125295     -4.762282      6.984165
  H      -3.904602     -5.824846      8.183065
  H      -6.143556     -5.391079      7.145726
  H      -5.395150     -3.875654      7.663530
  H      -6.445566     -5.901999      4.764461
  H      -6.624103     -5.025578      2.448731
  H      -5.717945     -2.759075      1.898806
  H      -2.221343     -0.895071      5.213021
  H      -4.498512     -2.279744      6.002865
  H      -0.186163      7.442464     -0.449071
  H      -1.582003      6.476237      0.090449
  H      -1.832935      8.112023     -0.552857
  H      -0.315835      7.448515      2.052369
  H      -0.571523      9.077359      1.411544
  H      -2.764376     10.168855      1.562787
  H      -4.998801     10.254398      2.640632
  H      -5.866422      8.258473      3.876923
  H      -2.244382      6.338593      5.612546
  H      -2.222878      6.144317      2.956941
  H     -10.440872     -2.229384      7.115024
  H      -9.481037     -0.837038      7.652711
  H      -9.310836     -2.406985      8.479129
  H      -8.320799     -3.412212      6.405391
  H      -7.364702     -2.026572      6.939416
  H      -9.777096     -3.234748      4.383680
  H     -10.150341     -2.115597      2.198916
  H      -9.109529      0.119235      1.746266
  H      -7.506949      2.928153      5.701812
  H      -7.258058      0.012980      5.629555
  N      -3.651746      2.437578      3.691201
  N      -3.714602      1.968724      2.506515
  H      -4.150074      1.004061      2.369705
  H      -3.033195      2.315608      1.827317
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389855081039
  N      -2.769511      1.040136      5.916574
  Mo     -3.550091      2.848625      5.402624
  N      -5.434597      2.911689      6.002026
  C      -5.615947      3.655636      7.259985
  C      -4.710027      3.045914      8.318606
  N      -3.313710      2.914727      7.788052
  C      -2.658310      1.639199      8.232019
  C      -1.895031      0.978083      7.087634
  C      -2.477100      4.099490      8.148351
  C      -1.339948      4.271604      7.137940
  N      -1.957075      4.226331      5.812821
  H      -0.936610      1.480193      6.886798
  H      -1.663489     -0.062687      7.361389
  H      -2.004235      1.826565      9.097902
  H      -3.451902      0.952933      8.550815
  H      -0.836355      5.238982      7.301101
  H      -0.579966      3.486154      7.230054
  H      -3.124250      4.987445      8.096784
  H      -2.108482      4.006665      9.183629
  H      -6.664453      3.597872      7.590862
  H      -5.390232      4.722593      7.092699
  H      -5.075144      2.038079      8.549358
  H      -4.723663      3.635851      9.248825
  C      -4.010784     -5.452457      7.154322
  C      -5.336556     -4.712039      6.930430
  C      -5.458470     -4.164841      5.531198
  C      -6.048444     -4.921532      4.508597
  C      -6.140634     -4.428405      3.204068
  C      -5.640054     -3.168191      2.896249
  C      -5.043100     -2.395259      3.904870
  C      -4.510176     -1.060739      3.547475
  O      -4.533325     -0.639457      2.370748
  N      -4.099427     -0.203816      4.531529
  C      -3.007672     -0.099911      5.198610
  C      -4.962353     -2.897344      5.212327
  C      -1.142639      7.497999      0.059143
  C      -0.999985      8.072716      1.475769
  C      -2.324902      8.154787      2.190449
  C      -3.121360      9.305402      2.107690
  C      -4.383354      9.356865      2.707296
  C      -4.873909      8.255522      3.400995
  C      -4.083281      7.100828      3.518213
  C      -4.653132      5.935819      4.248815
  O      -5.857143      5.741190      4.366262
  N      -3.754951      5.022682      4.834865
  C      -2.606800      5.324962      5.404514
  C      -2.818115      7.060081      2.910245
  C      -9.425314     -1.960680      7.512194
  C      -8.310502     -2.338236      6.527417
  C      -8.495684     -1.687251      5.180157
  C      -9.295532     -2.282114      4.194980
  C      -9.517358     -1.649889      2.968261
  C      -8.949846     -0.405567      2.709126
  C      -8.135460      0.201982      3.676251
  C      -7.557319      1.547963      3.370495
  O      -7.904259      2.219894      2.402945
  N      -6.498288      1.942371      4.178464
  C      -6.565004      2.599737      5.266730
  C      -7.906977     -0.450148      4.896865
  H      -3.912804     -6.298736      6.459250
  H      -3.154115     -4.783327      6.987670
  H      -3.946747     -5.842921      8.179833
  H      -6.175842     -5.396328      7.128314
  H      -5.423605     -3.885423      7.653457
  H      -6.451865     -5.909650      4.743291
  H      -6.614489     -5.030529      2.427491
  H      -5.710065     -2.760728      1.888046
  H      -2.232987     -0.887473      5.218445
  H      -4.523699     -2.284005      6.002064
  H      -0.166283      7.446600     -0.442794
  H      -1.568058      6.484128      0.087962
  H      -1.810054      8.122689     -0.551560
  H      -0.306551      7.445577      2.058056
  H      -0.553508      9.077329      1.421272
  H      -2.747508     10.173126      1.558966
  H      -4.985625     10.263187      2.628480
  H      -5.861330      8.269473      3.862823
  H      -2.246089      6.346404      5.603561
  H      -2.216956      6.149255      2.959764
  H     -10.408061     -2.270561      7.128674
  H      -9.458113     -0.872379      7.668764
  H      -9.271221     -2.444362      8.487601
  H      -8.280819     -3.431946      6.405217
  H      -7.334559     -2.040384      6.941629
  H      -9.746559     -3.258116      4.390797
  H     -10.138519     -2.133314      2.212407
  H      -9.118684      0.111933      1.764439
  H      -7.514172      2.941006      5.711722
  H      -7.250874      0.006359      5.640084
  N      -3.664107      2.439868      3.694218
  N      -3.726619      1.967736      2.510748
  H      -4.144314      0.995392      2.377661
  H      -3.057864      2.324794      1.824448
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389876607192
  N      -2.762614      1.037536      5.914953
  Mo     -3.546360      2.845372      5.404170
  N      -5.431298      2.907886      6.002066
  C      -5.614022      3.649477      7.261110
  C      -4.708872      3.037646      8.319302
  N      -3.312231      2.907860      7.789635
  C      -2.657156      1.631856      8.232081
  C      -1.890831      0.973668      7.088006
  C      -2.476298      4.092495      8.152340
  C      -1.338370      4.267305      7.143127
  N      -1.955114      4.223713      5.817882
  H      -0.932303      1.476719      6.890454
  H      -1.659831     -0.067851      7.360194
  H      -2.005329      1.817488      9.100031
  H      -3.451300      0.944449      8.547213
  H      -0.835932      5.234944      7.308249
  H      -0.577706      3.482505      7.234500
  H      -3.123843      4.980220      8.101988
  H      -2.108175      3.998219      9.187658
  H      -6.662822      3.591060      7.590903
  H      -5.388343      4.716787      7.096127
  H      -5.074087      2.029117      8.547060
  H      -4.723438      3.625167      9.251014
  C      -3.986509     -5.449311      7.149922
  C      -5.313228     -4.707278      6.937312
  C      -5.446327     -4.161124      5.538709
  C      -6.046044     -4.917049      4.521164
  C      -6.147532     -4.424254      3.217052
  C      -5.646626     -3.165197      2.904569
  C      -5.040619     -2.393071      3.908468
  C      -4.507545     -1.059608      3.548957
  O      -4.533354     -0.637567      2.372466
  N      -4.095523     -0.203734      4.533397
  C      -3.001284     -0.100655      5.195879
  C      -4.950454     -2.894935      5.215284
  C      -1.150694      7.498265      0.054867
  C      -1.005489      8.069079      1.472833
  C      -2.329439      8.150876      2.189320
  C      -3.127043      9.300654      2.105800
  C      -4.388414      9.351804      2.706681
  C      -4.877128      8.251041      3.402637
  C      -4.085166      7.097431      3.521150
  C      -4.653271      5.933137      4.254530
  O      -5.857006      5.736690      4.371709
  N      -3.754013      5.020173      4.839249
  C      -2.605405      5.322585      5.410292
  C      -2.820835      7.056749      2.911222
  C      -9.450997     -1.945842      7.503284
  C      -8.332131     -2.328751      6.525172
  C      -8.508017     -1.680290      5.175544
  C      -9.305905     -2.273868      4.187983
  C      -9.519165     -1.643400      2.958840
  C      -8.945332     -0.401904      2.699836
  C      -8.133030      0.204138      3.669604
  C      -7.549464      1.547841      3.364862
  O      -7.889833      2.219316      2.394553
  N      -6.492346      1.939889      4.176376
  C      -6.560877      2.596711      5.264788
  C      -7.912557     -0.446592      4.892299
  H      -3.896153     -6.296751      6.455242
  H      -3.130260     -4.781369      6.974261
  H      -3.913536     -5.838382      8.175364
  H      -6.152051     -5.389816      7.143452
  H      -5.392411     -3.879752      7.660232
  H      -6.449276     -5.904398      4.759450
  H      -6.628841     -5.025711      2.444537
  H      -5.724061     -2.757900      1.896880
  H      -2.226808     -0.888529      5.211294
  H      -4.504061     -2.282237      6.001153
  H      -0.175059      7.446996     -0.448497
  H      -1.577380      6.484852      0.081619
  H      -1.818139      8.125403     -0.553295
  H      -0.312157      7.439504      2.052606
  H      -0.557815      9.073276      1.420330
  H      -2.754718     10.167870      1.555223
  H      -4.991648     10.257437      2.627220
  H      -5.863985      8.264841      3.865664
  H      -2.245752      6.343991      5.611324
  H      -2.219004      6.146465      2.960944
  H     -10.432642     -2.253351      7.115047
  H      -9.481198     -0.857145      7.657662
  H      -9.303607     -2.428237      8.480366
  H      -8.305285     -3.422802      6.405519
  H      -7.357468     -2.033198      6.943965
  H      -9.762164     -3.247440      4.383835
  H     -10.138939     -2.125722      2.201133
  H      -9.107987      0.114561      1.753496
  H      -7.510722      2.938577      5.707960
  H      -7.258435      0.009065      5.637812
  N      -3.659895      2.440174      3.695008
  N      -3.723235      1.970161      2.510662
  H      -4.146570      1.000267      2.376169
  H      -3.048761      2.323388      1.827901
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389879559611
  N      -2.758110      1.038638      5.918012
  Mo     -3.543449      2.845609      5.406925
  N      -5.428100      2.907334      6.005465
  C      -5.610526      3.648590      7.264708
  C      -4.704335      3.037452      8.322471
  N      -3.307870      2.908840      7.791974
  C      -2.651065      1.633927      8.234765
  C      -1.884925      0.976255      7.090373
  C      -2.472777      4.094529      8.153507
  C      -1.335750      4.269965      7.143290
  N      -1.953428      4.225637      5.818583
  H      -0.927110      1.480182      6.891603
  H      -1.652722     -0.064876      7.362680
  H      -1.998904      1.820853      9.102182
  H      -3.444180      0.945744      8.550808
  H      -0.833843      5.237963      7.307896
  H      -0.574541      3.485656      7.234357
  H      -3.121185      4.981635      8.103525
  H      -2.103568      4.001013      9.188502
  H      -6.659087      3.589476      7.595156
  H      -5.385714      4.716067      7.099600
  H      -5.068709      2.028654      8.550402
  H      -4.718716      3.624978      9.254165
  C      -4.002233     -5.458359      7.154719
  C      -5.324064     -4.709213      6.936837
  C      -5.449077     -4.162623      5.537685
  C      -6.045859     -4.917280      4.517457
  C      -6.141332     -4.423971      3.213160
  C      -5.637418     -3.165523      2.903149
  C      -5.033984     -2.394699      3.909613
  C      -4.499159     -1.061425      3.552463
  O      -4.524994     -0.637718      2.376560
  N      -4.090568     -0.205451      4.538442
  C      -2.994980     -0.099601      5.198731
  C      -4.949440     -2.897294      5.216615
  C      -1.156121      7.503468      0.049033
  C      -1.010049      8.069593      1.468799
  C      -2.333725      8.150235      2.185911
  C      -3.132826      9.298928      2.101415
  C      -4.393943      9.349219      2.702830
  C      -4.880846      8.248712      3.400491
  C      -4.087344      7.096311      3.520189
  C      -4.653597      5.932542      4.255949
  O      -5.857081      5.734741      4.373676
  N      -3.753210      5.020436      4.840185
  C      -2.604605      5.323782      5.410712
  C      -2.823379      7.056354      2.909327
  C      -9.453929     -1.949500      7.500200
  C      -8.334323     -2.330856      6.522319
  C      -8.508885     -1.679969      5.173645
  C      -9.306964     -2.271405      4.184938
  C      -9.519337     -1.638985      2.956673
  C      -8.944255     -0.397682      2.699569
  C      -8.131734      0.206315      3.670446
  C      -7.547305      1.550077      3.367705
  O      -7.887751      2.223411      2.398628
  N      -6.489910      1.940154      4.179631
  C      -6.557938      2.596149      5.268578
  C      -7.912275     -0.446285      4.892381
  H      -3.913760     -6.306562      6.460732
  H      -3.141736     -4.795249      6.982117
  H      -3.935298     -5.847397      8.180584
  H      -6.167363     -5.387110      7.139961
  H      -5.401637     -3.881032      7.659178
  H      -6.451908     -5.903935      4.753834
  H      -6.620736     -5.024318      2.438604
  H      -5.710585     -2.757721      1.895339
  H      -2.218482     -0.885557      5.210692
  H      -4.505679     -2.285358      6.004524
  H      -0.180681      7.453070     -0.454790
  H      -1.583613      6.490335      0.072685
  H      -1.823250      8.133101     -0.556897
  H      -0.317105      7.437589      2.046366
  H      -0.561556      9.073595      1.419330
  H      -2.761889     10.165943      1.549581
  H      -4.998384     10.253978      2.622605
  H      -5.867410      8.261880      3.864153
  H      -2.245513      6.345513      5.611098
  H      -2.220473      6.146844      2.959653
  H     -10.435312     -2.255889      7.110425
  H      -9.483886     -0.861109      7.656746
  H      -9.307553     -2.433943      8.476411
  H      -8.307718     -3.424699      6.400729
  H      -7.359898     -2.036405      6.942495
  H      -9.764171     -3.244836      4.379274
  H     -10.139324     -2.119646      2.198082
  H      -9.106189      0.120229      1.753899
  H      -7.507620      2.937858      5.712199
  H      -7.258224      0.007984      5.638838
  N      -3.656918      2.440358      3.697689
  N      -3.719559      1.970673      2.513217
  H      -4.145033      1.001617      2.377538
  H      -3.043386      2.323160      1.831709
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389884196340
  N      -2.757466      1.039464      5.917524
  Mo     -3.543531      2.846500      5.408574
  N      -5.427435      2.909677      6.008410
  C      -5.608674      3.650269      7.268196
  C      -4.702161      3.038050      8.325082
  N      -3.306210      2.908624      7.793577
  C      -2.650305      1.632699      8.234694
  C      -1.884006      0.976197      7.089638
  C      -2.470202      4.093641      8.155501
  C      -1.334284      4.270410      7.144225
  N      -1.953239      4.226751      5.820299
  H      -0.926401      1.480562      6.891183
  H      -1.651707     -0.065188      7.361091
  H      -1.998363      1.817798      9.102685
  H      -3.443977      0.944432      8.549176
  H      -0.832658      5.238454      7.309409
  H      -0.572721      3.486285      7.233945
  H      -3.118485      4.980947      8.107437
  H      -2.099698      3.998777      9.189906
  H      -6.657033      3.591346      7.599333
  H      -5.383416      4.717756      7.103694
  H      -5.067058      2.029511      8.553344
  H      -4.715612      3.625653      9.256758
  C      -4.001528     -5.462717      7.155158
  C      -5.321610     -4.709936      6.939407
  C      -5.447651     -4.163367      5.540352
  C      -6.043067     -4.919126      4.520043
  C      -6.139334     -4.426111      3.215732
  C      -5.637211     -3.166927      2.905531
  C      -5.035107     -2.395124      3.912036
  C      -4.501084     -1.061673      3.555120
  O      -4.524129     -0.638253      2.379114
  N      -4.093729     -0.205975      4.542389
  C      -2.995445     -0.098304      5.197952
  C      -4.950104     -2.897324      5.219194
  C      -1.155940      7.511919      0.043633
  C      -1.009086      8.068314      1.467180
  C      -2.333142      8.148911      2.183584
  C      -3.132966      9.297002      2.096828
  C      -4.394475      9.347338      2.697333
  C      -4.881093      8.247504      3.396347
  C      -4.086957      7.095826      3.518310
  C      -4.652940      5.932740      4.255427
  O      -5.856400      5.735446      4.374380
  N      -3.752309      5.021279      4.840031
  C      -2.604230      5.324767      5.412018
  C      -2.822538      7.055851      2.908273
  C      -9.460429     -1.955932      7.495310
  C      -8.337396     -2.332465      6.519430
  C      -8.510634     -1.679847      5.171494
  C      -9.307144     -2.270376      4.180940
  C      -9.518465     -1.636264      2.953362
  C      -8.944040     -0.394111      2.698835
  C      -8.133025      0.208872      3.671622
  C      -7.549200      1.553585      3.372198
  O      -7.890760      2.229775      2.405519
  N      -6.491176      1.940959      4.184612
  C      -6.558095      2.598988      5.272406
  C      -7.914500     -0.445429      4.892701
  H      -3.916663     -6.311765      6.461754
  H      -3.139447     -4.802140      6.980371
  H      -3.933739     -5.851103      8.181212
  H      -6.166488     -5.385422      7.144286
  H      -5.395472     -3.881376      7.661680
  H      -6.447334     -5.906500      4.756507
  H      -6.617758     -5.027254      2.441184
  H      -5.710767     -2.759324      1.897670
  H      -2.218735     -0.884092      5.206903
  H      -4.507159     -2.284564      6.006929
  H      -0.180252      7.461245     -0.459680
  H      -1.587190      6.500249      0.060517
  H      -1.820254      8.147875     -0.558776
  H      -0.318988      7.430115      2.041289
  H      -0.556964      9.071032      1.424594
  H      -2.762344     10.163508      1.543975
  H      -4.999452     10.251588      2.615432
  H      -5.867956      8.260704      3.859369
  H      -2.245832      6.346616      5.613096
  H      -2.218977      6.146894      2.960222
  H     -10.439971     -2.264124      7.102347
  H      -9.493595     -0.867933      7.653866
  H      -9.315277     -2.441927      8.470919
  H      -8.307547     -3.426038      6.396117
  H      -7.364780     -2.036007      6.942392
  H      -9.763971     -3.244368      4.373341
  H     -10.137121     -2.116248      2.193251
  H      -9.105308      0.125182      1.753806
  H      -7.507150      2.942934      5.715560
  H      -7.261736      0.008244      5.640687
  N      -3.658952      2.440950      3.699786
  N      -3.723035      1.970668      2.515528
  H      -4.145145      1.000027      2.381468
  H      -3.047963      2.323595      1.833125
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389885790771
  N      -2.758421      1.039550      5.913877
  Mo     -3.544508      2.846706      5.406159
  N      -5.427730      2.910867      6.007424
  C      -5.607534      3.651606      7.267373
  C      -4.700307      3.039065      8.323558
  N      -3.304822      2.908821      7.790807
  C      -2.649239      1.632358      8.230946
  C      -1.883763      0.976003      7.085217
  C      -2.467869      4.093336      8.152394
  C      -1.332937      4.269877      7.139973
  N      -1.953022      4.226558      5.816672
  H      -0.926293      1.480248      6.885841
  H      -1.651284     -0.065491      7.356188
  H      -1.996869      1.816705      9.098795
  H      -3.443111      0.944346      8.545479
  H      -0.830934      5.237766      7.304984
  H      -0.571479      3.485567      7.228939
  H      -3.115772      4.980961      8.105443
  H      -2.096304      3.997799      9.186352
  H      -6.655587      3.592913      7.599476
  H      -5.381955      4.718958      7.102498
  H      -5.065566      2.030818      8.552522
  H      -4.712489      3.627060      9.254990
  C      -4.006041     -5.465675      7.159012
  C      -5.323393     -4.708046      6.943693
  C      -5.449321     -4.163757      5.543738
  C      -6.044411     -4.921313      4.524495
  C      -6.140599     -4.430361      3.219385
  C      -5.638868     -3.171401      2.907318
  C      -5.037126     -2.397987      3.912768
  C      -4.503194     -1.064901      3.554602
  O      -4.525303     -0.642432      2.378337
  N      -4.096517     -0.208655      4.541913
  C      -2.996834     -0.098687      5.194894
  C      -4.952148     -2.898210      5.220663
  C      -1.147924      7.528928      0.045522
  C      -1.004795      8.075560      1.473233
  C      -2.330933      8.153234      2.186087
  C      -3.132445      9.300080      2.097783
  C      -4.395512      9.348098      2.695122
  C      -4.882041      8.247195      3.392543
  C      -4.086477      7.096673      3.515797
  C      -4.652146      5.932734      4.251715
  O      -5.855643      5.735046      4.370237
  N      -3.751522      5.021449      4.836223
  C      -2.603711      5.324566      5.408535
  C      -2.820402      7.059051      2.908983
  C      -9.463255     -1.960605      7.495382
  C      -8.338239     -2.335431      6.521146
  C      -8.510555     -1.683194      5.172928
  C      -9.305483     -2.274669      4.181634
  C      -9.516502     -1.640760      2.953908
  C      -8.943632     -0.397752      2.700078
  C      -8.134047      0.206110      3.673542
  C      -7.551827      1.551646      3.374896
  O      -7.894683      2.228508      2.409175
  N      -6.493082      1.938733      4.186652
  C      -6.559050      2.599967      5.272556
  C      -7.915558     -0.448126      4.894647
  H      -3.925429     -6.316489      6.467261
  H      -3.141645     -4.808774      6.981620
  H      -3.938256     -5.852225      8.185767
  H      -6.170746     -5.379615      7.151200
  H      -5.392814     -3.877756      7.664409
  H      -6.448395     -5.908468      4.762356
  H      -6.618645     -5.032895      2.445685
  H      -5.712638     -2.765284      1.898868
  H      -2.219090     -0.883463      5.203375
  H      -4.509211     -2.284107      6.007376
  H      -0.170754      7.480270     -0.455104
  H      -1.580653      6.517804      0.054325
  H      -1.809461      8.169858     -0.554674
  H      -0.317394      7.432621      2.045264
  H      -0.551126      9.077916      1.438752
  H      -2.761813     10.167498      1.546356
  H      -5.001757     10.251399      2.612131
  H      -5.869980      8.258670      3.853315
  H      -2.245325      6.346389      5.609858
  H      -2.215347      6.151134      2.962189
  H     -10.441768     -2.270174      7.100930
  H      -9.498247     -0.872675      7.654038
  H      -9.318862     -2.446504      8.471155
  H      -8.306546     -3.428981      6.398048
  H      -7.366675     -2.037483      6.945440
  H      -9.761352     -3.249184      4.373672
  H     -10.133975     -2.121417      2.193259
  H      -9.104887      0.121466      1.755004
  H      -7.507566      2.945441      5.715665
  H      -7.264155      0.006439      5.643277
  N      -3.662079      2.440041      3.697854
  N      -3.726911      1.969376      2.513706
  H      -4.147676      0.998284      2.380222
  H      -3.052713      2.322548      1.830564
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389887173109
  N      -2.757648      1.039105      5.914190
  Mo     -3.543679      2.846086      5.405748
  N      -5.426657      2.911153      6.007468
  C      -5.605749      3.652528      7.267192
  C      -4.698342      3.040179      8.323350
  N      -3.303076      2.909271      7.790147
  C      -2.647752      1.632777      8.230808
  C      -1.882552      0.975834      7.085322
  C      -2.465610      4.093669      8.150893
  C      -1.330944      4.269423      7.137987
  N      -1.951394      4.225619      5.814920
  H      -0.925026      1.479755      6.885395
  H      -1.650193     -0.065639      7.356408
  H      -1.995501      1.817365      9.098698
  H      -3.441821      0.945105      8.545578
  H      -0.828629      5.237250      7.302450
  H      -0.569717      3.484917      7.227169
  H      -3.113223      4.981503      8.103912
  H      -2.093616      3.998389      9.184720
  H      -6.653685      3.594286      7.599745
  H      -5.379826      4.719726      7.101775
  H      -5.063867      2.032188      8.552951
  H      -4.709992      3.628716      9.254456
  C      -4.010845     -5.467632      7.164417
  C      -5.326991     -4.708724      6.946476
  C      -5.450257     -4.165460      5.545853
  C      -6.041999     -4.924483      4.525739
  C      -6.135643     -4.434591      3.220060
  C      -5.634679     -3.175257      2.908235
  C      -5.036146     -2.400402      3.914448
  C      -4.502647     -1.067053      3.556450
  O      -4.524053     -0.644845      2.380128
  N      -4.096512     -0.210536      4.543914
  C      -2.996333     -0.099599      5.195741
  C      -4.953804     -2.899562      5.222981
  C      -1.147605      7.540882      0.042829
  C      -1.004631      8.079785      1.473493
  C      -2.331022      8.155336      2.186088
  C      -3.133444      9.301655      2.098815
  C      -4.396690      9.347991      2.695834
  C      -4.882422      8.245989      3.392098
  C      -4.085958      7.095998      3.514412
  C      -4.650844      5.931189      4.249588
  O      -5.854269      5.732632      4.367823
  N      -3.749857      5.020422      4.834059
  C      -2.602014      5.323517      5.406367
  C      -2.819769      7.059994      2.907668
  C      -9.464358     -1.963410      7.493872
  C      -8.340066     -2.337894      6.518664
  C      -8.512617     -1.684090      5.171249
  C      -9.308359     -2.274031      4.179674
  C      -9.519748     -1.638587      2.952803
  C      -8.946393     -0.395562      2.700133
  C      -8.135939      0.206724      3.673844
  C      -7.553309      1.552356      3.376790
  O      -7.896816      2.231076      2.412651
  N      -6.493387      1.937682      4.188131
  C      -6.558435      2.600290      5.273289
  C      -7.917133     -0.449006      4.894096
  H      -3.929860     -6.318844      6.473205
  H      -3.145576     -4.811627      6.988225
  H      -3.945189     -5.853755      8.191472
  H      -6.175434     -5.379127      7.153322
  H      -5.396555     -3.877716      7.666335
  H      -6.445432     -5.911953      4.763226
  H      -6.610963     -5.038365      2.445651
  H      -5.706376     -2.770180      1.899208
  H      -2.218080     -0.883883      5.203733
  H      -4.513282     -2.284328      6.010150
  H      -0.170223      7.493770     -0.457527
  H      -1.581493      6.530231      0.046076
  H      -1.808061      8.185749     -0.554331
  H      -0.318312      7.433053      2.042517
  H      -0.549718      9.081772      1.444511
  H      -2.763353     10.169955      1.548407
  H      -5.003728     10.250826      2.613583
  H      -5.870425      8.256190      3.852761
  H      -2.243718      6.345411      5.607538
  H      -2.214136      6.152394      2.959646
  H     -10.443283     -2.271875      7.099580
  H      -9.498544     -0.875643      7.653809
  H      -9.319747     -2.450542      8.468998
  H      -8.309114     -3.431339      6.394420
  H      -7.368128     -2.040988      6.942813
  H      -9.764609     -3.248532      4.370869
  H     -10.137861     -2.118020      2.191906
  H      -9.107950      0.124852      1.755767
  H      -7.506521      2.947196      5.716188
  H      -7.265134      0.004407      5.642909
  N      -3.661942      2.438306      3.697632
  N      -3.727269      1.966266      2.514078
  H      -4.147138      0.994688      2.381817
  H      -3.054254      2.319323      1.829719
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389887859666
  N      -2.756933      1.037827      5.912792
  Mo     -3.543018      2.844508      5.403333
  N      -5.425872      2.910228      6.005357
  C      -5.604527      3.652498      7.264672
  C      -4.697175      3.040373      8.320996
  N      -3.302007      2.908966      7.787664
  C      -2.646903      1.632579      8.229084
  C      -1.881824      0.974902      7.084033
  C      -2.464126      4.093299      8.147572
  C      -1.329348      4.267793      7.134559
  N      -1.949748      4.223409      5.811460
  H      -0.924125      1.478385      6.883830
  H      -1.649701     -0.066542      7.355377
  H      -1.994866      1.817625      9.097037
  H      -3.441148      0.945245      8.544157
  H      -0.826601      5.235523      7.298304
  H      -0.568456      3.483051      7.224346
  H      -3.111371      4.981370      8.099992
  H      -2.092183      3.998548      9.181466
  H      -6.652423      3.594832      7.597432
  H      -5.378187      4.719501      7.098592
  H      -5.062909      2.032509      8.550797
  H      -4.708548      3.629142      9.251957
  C      -4.014512     -5.467673      7.170926
  C      -5.329698     -4.707750      6.950823
  C      -5.451285     -4.166519      5.549247
  C      -6.041343     -4.927198      4.529399
  C      -6.133459     -4.439069      3.222939
  C      -5.632756     -3.179879      2.910083
  C      -5.035826     -2.403434      3.915962
  C      -4.502490     -1.070204      3.557042
  O      -4.524356     -0.648733      2.380509
  N      -4.096043     -0.213173      4.543910
  C      -2.995669     -0.101459      5.195159
  C      -4.954889     -2.900884      5.225258
  C      -1.146160      7.556626      0.042105
  C      -1.003706      8.086516      1.476185
  C      -2.330500      8.159239      2.188294
  C      -3.133739      9.305183      2.103275
  C      -4.397258      9.349210      2.699820
  C      -4.882408      8.245309      3.393492
  C      -4.085142      7.095644      3.513601
  C      -4.649438      5.929124      4.246510
  O      -5.852812      5.729322      4.363523
  N      -3.748215      5.018523      4.830660
  C      -2.600191      5.321382      5.402773
  C      -2.818723      7.061902      2.907172
  C      -9.465829     -1.963358      7.493749
  C      -8.342264     -2.339112      6.518217
  C      -8.514615     -1.685290      5.170776
  C      -9.310789     -2.274857      4.179310
  C      -9.522083     -1.639329      2.952466
  C      -8.948197     -0.396548      2.699748
  C      -8.137264      0.205290      3.673298
  C      -7.553958      1.550550      3.376337
  O      -7.897484      2.229916      2.412691
  N      -6.493244      1.935096      4.187296
  C      -6.557859      2.599140      5.271622
  C      -7.918551     -0.450513      4.893553
  H      -3.933516     -6.319559      6.480548
  H      -3.148554     -4.812497      6.995084
  H      -3.950267     -5.852940      8.198391
  H      -6.179067     -5.376865      7.158067
  H      -5.398940     -3.875523      7.669299
  H      -6.444789     -5.914500      4.767545
  H      -6.607383     -5.044187      2.448723
  H      -5.703444     -2.776299      1.900376
  H      -2.216762     -0.885115      5.202943
  H      -4.515538     -2.284373      6.012078
  H      -0.168453      7.511590     -0.457814
  H      -1.581110      6.546442      0.038781
  H      -1.805460      8.205889     -0.551566
  H      -0.318556      7.435549      2.041765
  H      -0.547574      9.088139      1.453691
  H      -2.763991     10.174986      1.555011
  H      -5.005004     10.251725      2.619289
  H      -5.870554      8.253772      3.853883
  H      -2.241728      6.343224      5.603937
  H      -2.212531      6.154550      2.957083
  H     -10.445242     -2.270919      7.099958
  H      -9.498908     -0.875541      7.653579
  H      -9.321272     -2.450492      8.468888
  H      -8.312405     -3.432607      6.394142
  H      -7.369909     -2.043105      6.942007
  H      -9.767459     -3.249145      4.370592
  H     -10.140538     -2.118457      2.191661
  H      -9.109684      0.123953      1.755413
  H      -7.505700      2.947207      5.714151
  H      -7.266140      0.002629      5.642175
  N      -3.661488      2.435619      3.695338
  N      -3.726875      1.962385      2.512294
  H      -4.147428      0.991040      2.380895
  H      -3.053873      2.314541      1.827464
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389889102598
  N      -2.756617      1.036261      5.911259
  Mo     -3.542576      2.842642      5.400514
  N      -5.425398      2.909257      6.002645
  C      -5.603771      3.652649      7.261378
  C      -4.696728      3.040730      8.318039
  N      -3.301608      2.908597      7.784824
  C      -2.646936      1.632293      8.227248
  C      -1.881880      0.973672      7.082812
  C      -2.463251      4.092809      8.143884
  C      -1.328062      4.265761      7.131089
  N      -1.948113      4.220627      5.807771
  H      -0.923889      1.476626      6.882627
  H      -1.650160     -0.067732      7.354659
  H      -1.995129      1.817819      9.095271
  H      -3.441446      0.945393      8.542604
  H      -0.824825      5.233378      7.294023
  H      -0.567568      3.480747      7.221755
  H      -3.110023      4.981173      8.095260
  H      -2.091729      3.998783      9.177998
  H      -6.651708      3.595807      7.594155
  H      -5.376849      4.719415      7.094561
  H      -5.062785      2.033018      8.547976
  H      -4.707973      3.629688      9.248888
  C      -4.016344     -5.467728      7.176781
  C      -5.331020     -4.707200      6.955689
  C      -5.452136     -4.167752      5.553377
  C      -6.041467     -4.929878      4.534204
  C      -6.133173     -4.443311      3.227119
  C      -5.632834     -3.184295      2.912971
  C      -5.036530     -2.406489      3.918113
  C      -4.503300     -1.073507      3.557850
  O      -4.526193     -0.652887      2.381054
  N      -4.096017     -0.215942      4.543798
  C      -2.995440     -0.103589      5.194440
  C      -4.955941     -2.902369      5.228036
  C      -1.146048      7.574273      0.040326
  C      -1.002608      8.092766      1.478472
  C      -2.329316      8.163143      2.190940
  C      -3.132673      9.309291      2.109375
  C      -4.396112      9.351417      2.706152
  C      -4.881068      8.245427      3.396664
  C      -4.083652      7.095528      3.513398
  C      -4.647743      5.927007      4.243266
  O      -5.851083      5.725906      4.358468
  N      -3.746418      5.016255      4.826936
  C      -2.598194      5.318811      5.398922
  C      -2.817321      7.063674      2.906671
  C      -9.468246     -1.962137      7.493435
  C      -8.344558     -2.339276      6.518601
  C      -8.516122     -1.686373      5.170609
  C      -9.311812     -2.276483      4.179071
  C      -9.522442     -1.641694      2.951727
  C      -8.948340     -0.399084      2.698580
  C      -8.137815      0.203187      3.672150
  C      -7.554019      1.548077      3.374886
  O      -7.897165      2.227490      2.411161
  N      -6.492923      1.932318      4.185718
  C      -6.557427      2.597969      5.269079
  C      -7.919761     -0.451857      4.892954
  H      -3.935527     -6.319988      6.486846
  H      -3.150033     -4.813010      7.000942
  H      -3.952687     -5.852521      8.204458
  H      -6.180894     -5.375430      7.163779
  H      -5.399693     -3.873970      7.673050
  H      -6.444770     -5.917018      4.773248
  H      -6.606479     -5.049590      2.453431
  H      -5.703349     -2.782012      1.902728
  H      -2.215880     -0.886611      5.201827
  H      -4.517059     -2.284747      6.014241
  H      -0.168373      7.530889     -0.459808
  H      -1.583296      6.565149      0.029184
  H      -1.803761      8.229600     -0.548433
  H      -0.319118      7.435882      2.039179
  H      -0.544025      9.093440      1.463716
  H      -2.763002     10.180724      1.563650
  H      -5.003999     10.254073      2.628307
  H      -5.869157      8.252457      3.857200
  H      -2.239399      6.340526      5.600129
  H      -2.211053      6.156208      2.953717
  H     -10.447718     -2.269582      7.099703
  H      -9.500883     -0.874170      7.652328
  H      -9.324180     -2.448469      8.469051
  H      -8.315180     -3.432875      6.395380
  H      -7.372221     -2.043397      6.942499
  H      -9.768656     -3.250621      4.370702
  H     -10.140519     -2.121252      2.190891
  H      -9.109317      0.120876      1.753858
  H      -7.505142      2.947266      5.710899
  H      -7.267601      0.001724      5.641520
  N      -3.661219      2.432433      3.692712
  N      -3.726606      1.957868      2.510229
  H      -4.148542      0.987018      2.379756
  H      -3.053276      2.308701      1.825060
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389889746513
  N      -2.756575      1.035406      5.910098
  Mo     -3.542533      2.841486      5.398458
  N      -5.425268      2.908810      6.000818
  C      -5.603430      3.652996      7.259108
  C      -4.696596      3.041236      8.316006
  N      -3.301533      2.908561      7.782871
  C      -2.647146      1.632362      8.225929
  C      -1.882113      0.973162      7.081838
  C      -2.462855      4.092687      8.141347
  C      -1.327402      4.264638      7.128707
  N      -1.947268      4.218885      5.805257
  H      -0.923985      1.475879      6.881707
  H      -1.650600     -0.068155      7.354185
  H      -1.995349      1.818182      9.093895
  H      -3.441791      0.945724      8.541519
  H      -0.823906      5.232215      7.291061
  H      -0.567113      3.479495      7.219948
  H      -3.109333      4.981232      8.091963
  H      -2.091615      3.999220      9.175619
  H      -6.651402      3.596812      7.591886
  H      -5.376102      4.719594      7.091771
  H      -5.062868      2.033630      8.546085
  H      -4.707779      3.630326      9.246773
  C      -4.016877     -5.468448      7.180599
  C      -5.331283     -4.707460      6.959364
  C      -5.452524     -4.168945      5.556714
  C      -6.041972     -4.931786      4.538141
  C      -6.134017     -4.446054      3.230774
  C      -5.633885     -3.187186      2.915716
  C      -5.037378     -2.408726      3.920223
  C      -4.504288     -1.075970      3.558890
  O      -4.527998     -0.655990      2.381866
  N      -4.096310     -0.217940      4.544060
  C      -2.995401     -0.104888      5.193966
  C      -4.956395     -2.903760      5.230444
  C      -1.146748      7.587803      0.037992
  C      -1.001543      8.096224      1.479561
  C      -2.327911      8.165527      2.192749
  C      -3.130777      9.312264      2.114093
  C      -4.393963      9.353580      2.711395
  C      -4.879219      8.246187      3.399500
  C      -4.082252      7.095720      3.513404
  C      -4.646574      5.925737      4.240769
  O      -5.849909      5.723822      4.354349
  N      -3.745291      5.014722      4.824151
  C      -2.597028      5.317181      5.396245
  C      -2.816124      7.064693      2.906201
  C      -9.470594     -1.962013      7.492724
  C      -8.346211     -2.339458      6.518806
  C      -8.517046     -1.687218      5.170392
  C      -9.311917     -2.277941      4.178568
  C      -9.521775     -1.643800      2.950761
  C      -8.947694     -0.401217      2.697393
  C      -8.137946      0.201622      3.671234
  C      -7.553961      1.546366      3.373760
  O      -7.896827      2.225663      2.409849
  N      -6.492941      1.930561      4.184739
  C      -6.557375      2.597370      5.267398
  C      -7.920671     -0.452756      4.892547
  H      -3.936437     -6.320888      6.490847
  H      -3.150318     -4.814106      7.004571
  H      -3.953338     -5.853044      8.208349
  H      -6.181400     -5.375179      7.168125
  H      -5.399373     -3.873717      7.676177
  H      -6.445154     -5.918808      4.777887
  H      -6.607474     -5.052858      2.457590
  H      -5.704776     -2.785504      1.905265
  H      -2.215277     -0.887358      5.201030
  H      -4.517469     -2.285558      6.016173
  H      -0.169314      7.545084     -0.462660
  H      -1.586822      6.580012      0.020219
  H      -1.802752      8.248896     -0.546197
  H      -0.319854      7.433667      2.035745
  H      -0.540066      9.095661      1.471385
  H      -2.760879     10.184791      1.570270
  H      -5.001455     10.256700      2.635870
  H      -5.867189      8.252612      3.860310
  H      -2.238034      6.338807      5.597478
  H      -2.210169      6.156900      2.951079
  H     -10.449761     -2.269889      7.098564
  H      -9.503560     -0.873961      7.650966
  H      -9.327054     -2.447740      8.468723
  H      -8.316557     -3.433104      6.396096
  H      -7.374199     -2.043179      6.943184
  H      -9.768724     -3.252072      4.370319
  H     -10.139196     -2.123874      2.189719
  H      -9.108083      0.118246      1.752297
  H      -7.504998      2.947599      5.708652
  H      -7.269088      0.001341      5.641296
  N      -3.661440      2.430052      3.690935
  N      -3.726841      1.954377      2.508905
  H      -4.149503      0.983698      2.379285
  H      -3.053157      2.304202      1.823568
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389889819994
  N      -2.757120      1.034643      5.909548
  Mo     -3.542766      2.840508      5.396747
  N      -5.425498      2.908751      5.999100
  C      -5.603590      3.653714      7.256914
  C      -4.697013      3.042330      8.314231
  N      -3.301970      2.908900      7.781317
  C      -2.648013      1.632750      8.225104
  C      -1.882952      0.972785      7.081439
  C      -2.462961      4.092958      8.139227
  C      -1.327163      4.263892      7.126839
  N      -1.946763      4.217428      5.803209
  H      -0.924646      1.475193      6.881379
  H      -1.651766     -0.068414      7.354541
  H      -1.996161      1.818786      9.092982
  H      -3.442853      0.946459      8.540948
  H      -0.823446      5.231438      7.288664
  H      -0.567069      3.478633      7.218721
  H      -3.109134      4.981682      8.088931
  H      -2.092120      4.000138      9.173700
  H      -6.651612      3.598054      7.589638
  H      -5.375995      4.720175      7.089010
  H      -5.063565      2.034952      8.544884
  H      -4.708187      3.631918      9.244689
  C      -4.016817     -5.469791      7.182740
  C      -5.331111     -4.708388      6.962135
  C      -5.453044     -4.170197      5.559439
  C      -6.043180     -4.933282      4.541433
  C      -6.135997     -4.447952      3.233982
  C      -5.635916     -3.189233      2.918248
  C      -5.038712     -2.410562      3.922196
  C      -4.505617     -1.078094      3.559958
  O      -4.529856     -0.658653      2.382717
  N      -4.097099     -0.219702      4.544536
  C      -2.995914     -0.106016      5.193780
  C      -4.956972     -2.905158      5.232520
  C      -1.147491      7.600977      0.034999
  C      -1.000095      8.098544      1.480133
  C      -2.326024      8.167251      2.194186
  C      -3.127981      9.314868      2.118522
  C      -4.390832      9.355857      2.716491
  C      -4.876736      8.247250      3.402249
  C      -4.080631      7.095951      3.513261
  C      -4.645457      5.924661      4.238170
  O      -5.848812      5.722189      4.350127
  N      -3.744348      5.013271      4.821356
  C      -2.596205      5.315785      5.393777
  C      -2.814774      7.065268      2.905451
  C      -9.472484     -1.962156      7.492413
  C      -8.346975     -2.339458      6.519726
  C      -8.517115     -1.688195      5.170752
  C      -9.310880     -2.279958      4.178676
  C      -9.520028     -1.646741      2.950273
  C      -8.946295     -0.404078      2.696494
  C      -8.137610      0.199778      3.670593
  C      -7.553880      1.544571      3.372702
  O      -7.896666      2.223361      2.408402
  N      -6.493111      1.929079      4.183784
  C      -6.557577      2.597097      5.265698
  C      -7.921081     -0.453652      4.892533
  H      -3.937040     -6.322293      6.492984
  H      -3.150078     -4.815804      7.006246
  H      -3.952933     -5.854374      8.210472
  H      -6.181269     -5.375855      7.171537
  H      -5.398493     -3.874489      7.678829
  H      -6.446227     -5.920217      4.781772
  H      -6.610027     -5.054910      2.461268
  H      -5.707349     -2.787758      1.907761
  H      -2.215374     -0.888075      5.200419
  H      -4.517566     -2.286767      6.017837
  H      -0.170370      7.558563     -0.466286
  H      -1.591015      6.594860      0.010189
  H      -1.801427      8.268475     -0.544205
  H      -0.320593      7.429682      2.031401
  H      -0.535119      9.096413      1.478929
  H      -2.757632     10.188360      1.576554
  H      -4.997569     10.259678      2.643362
  H      -5.864554      8.253455      3.863397
  H      -2.237102      6.337378      5.594920
  H      -2.209427      6.156960      2.948206
  H     -10.451066     -2.271015      7.097572
  H      -9.506354     -0.874010      7.649820
  H      -9.329506     -2.447060      8.468902
  H      -8.316460     -3.433150      6.397683
  H      -7.375536     -2.042204      6.944744
  H      -9.767398     -3.254173      4.370686
  H     -10.136586     -2.127654      2.189058
  H      -9.106147      0.114660      1.750910
  H      -7.505191      2.948086      5.706336
  H      -7.270375      0.001302      5.641526
  N      -3.661979      2.427805      3.689606
  N      -3.727346      1.951084      2.507997
  H      -4.150765      0.980568      2.379053
  H      -3.053341      2.299992      1.822511
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389890426494
  N      -2.757382      1.034371      5.909107
  Mo     -3.543050      2.839991      5.395593
  N      -5.425694      2.908772      5.998095
  C      -5.603696      3.654082      7.255676
  C      -4.697138      3.042994      8.313196
  N      -3.302127      2.909200      7.780331
  C      -2.648284      1.633202      8.224476
  C      -1.883198      0.972908      7.080969
  C      -2.462979      4.093240      8.137944
  C      -1.327097      4.263698      7.125578
  N      -1.946717      4.216834      5.801975
  H      -0.924899      1.475271      6.880802
  H      -1.652097     -0.068174      7.354582
  H      -1.996312      1.819389      9.092238
  H      -3.443148      0.947026      8.540514
  H      -0.823324      5.231260      7.287115
  H      -0.567068      3.478415      7.217719
  H      -3.109016      4.982040      8.087283
  H      -2.092211      4.000750      9.172472
  H      -6.651719      3.598640      7.588431
  H      -5.376052      4.720483      7.087459
  H      -5.063812      2.035758      8.544315
  H      -4.708254      3.632958      9.243413
  C      -4.016674     -5.470629      7.184531
  C      -5.331021     -4.709263      6.964029
  C      -5.453247     -4.171216      5.561315
  C      -6.043938     -4.934335      4.543646
  C      -6.137223     -4.449209      3.236170
  C      -5.637022     -3.190634      2.920050
  C      -5.039244     -2.411932      3.923672
  C      -4.506167     -1.079657      3.560901
  O      -4.530535     -0.660612      2.383478
  N      -4.097472     -0.220892      4.545059
  C      -2.996048     -0.106600      5.193818
  C      -4.957047     -2.906325      5.234034
  C      -1.147699      7.609774      0.032906
  C      -0.998949      8.099727      1.480511
  C      -2.324661      8.168154      2.194995
  C      -3.125930      9.316396      2.121109
  C      -4.388602      9.357345      2.719412
  C      -4.875074      8.248067      3.403736
  C      -4.079635      7.096191      3.513036
  C      -4.644882      5.924134      4.236438
  O      -5.848266      5.721427      4.347353
  N      -3.743953      5.012445      4.819527
  C      -2.595960      5.315095      5.392277
  C      -2.813906      7.065542      2.904911
  C      -9.473556     -1.963245      7.492005
  C      -8.347536     -2.340052      6.519705
  C      -8.517487     -1.688908      5.170647
  C      -9.310930     -2.280914      4.178466
  C      -9.519788     -1.647934      2.949896
  C      -8.946088     -0.405282      2.696013
  C      -8.137741      0.198853      3.670238
  C      -7.554088      1.543684      3.372123
  O      -7.896917      2.222183      2.407612
  N      -6.493584      1.928396      4.183295
  C      -6.557884      2.596914      5.264891
  C      -7.921521     -0.454338      4.892352
  H      -3.937102     -6.323356      6.495025
  H      -3.149882     -4.816815      7.007647
  H      -3.952611     -5.854904      8.212372
  H      -6.181087     -5.376779      7.173624
  H      -5.398336     -3.875310      7.680671
  H      -6.447030     -5.921155      4.784389
  H      -6.611770     -5.056133      2.463744
  H      -5.708791     -2.789191      1.909578
  H      -2.215266     -0.888417      5.200640
  H      -4.517283     -2.287914      6.019136
  H      -0.170728      7.567501     -0.468686
  H      -1.593713      6.604899      0.003106
  H      -1.800044      8.281789     -0.542867
  H      -0.321129      7.426421      2.028416
  H      -0.531456      9.096425      1.484213
  H      -2.755205     10.190445      1.580291
  H      -4.994761     10.261671      2.647710
  H      -5.862828      8.254284      3.865027
  H      -2.236912      6.336708      5.593366
  H      -2.209052      6.156855      2.946464
  H     -10.451837     -2.272516      7.096741
  H      -9.507922     -0.875109      7.649374
  H      -9.330772     -2.448086      8.468550
  H      -8.316532     -3.433727      6.397642
  H      -7.376350     -2.042405      6.945039
  H      -9.767408     -3.255144      4.370503
  H     -10.136101     -2.129053      2.188608
  H      -9.105714      0.113243      1.750275
  H      -7.505436      2.948284      5.705362
  H      -7.271140      0.000846      5.641496
  N      -3.662517      2.426377      3.688783
  N      -3.727879      1.948922      2.507463
  H      -4.151061      0.978167      2.379140
  H      -3.053695      2.297397      1.821926
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389891126995
  N      -2.757847      1.033989      5.909270
  Mo     -3.543228      2.839566      5.394985
  N      -5.425919      2.908795      5.997258
  C      -5.604010      3.654313      7.254689
  C      -4.697526      3.043591      8.312507
  N      -3.302472      2.909468      7.779827
  C      -2.648805      1.633521      8.224364
  C      -1.883643      0.972809      7.081106
  C      -2.463251      4.093528      8.137252
  C      -1.327220      4.263625      7.124976
  N      -1.946740      4.216460      5.801356
  H      -0.925290      1.475009      6.880815
  H      -1.652719     -0.068202      7.355159
  H      -1.996846      1.819812      9.092120
  H      -3.443759      0.947503      8.540514
  H      -0.823412      5.231193      7.286366
  H      -0.567264      3.478307      7.217399
  H      -3.109176      4.982387      8.086257
  H      -2.092626      4.001288      9.171852
  H      -6.652045      3.598841      7.587407
  H      -5.376440      4.720699      7.086246
  H      -5.064319      2.036533      8.544214
  H      -4.708665      3.634090      9.242388
  C      -4.016574     -5.470971      7.184819
  C      -5.331117     -4.709900      6.964510
  C      -5.453666     -4.171777      5.561854
  C      -6.044823     -4.934761      4.544343
  C      -6.138327     -4.449655      3.236881
  C      -5.637878     -3.191215      2.920617
  C      -5.039696     -2.412614      3.924103
  C      -4.506415     -1.080503      3.561149
  O      -4.530506     -0.661683      2.383622
  N      -4.097798     -0.221604      4.545236
  C      -2.996427     -0.107128      5.194028
  C      -4.957318     -2.906986      5.234452
  C      -1.147003      7.615374      0.031913
  C      -0.997973      8.100615      1.481075
  C      -2.323754      8.168635      2.195470
  C      -3.124752      9.317135      2.122434
  C      -4.387451      9.357921      2.720662
  C      -4.874237      8.248227      3.404118
  C      -4.079073      7.096115      3.512596
  C      -4.644538      5.923626      4.235170
  O      -5.847952      5.720833      4.345545
  N      -3.743748      5.011765      4.818223
  C      -2.595936      5.314591      5.391272
  C      -2.813305      7.065610      2.904506
  C      -9.473381     -1.963423      7.492603
  C      -8.347273     -2.340192      6.520389
  C      -8.517326     -1.689399      5.171179
  C      -9.310857     -2.281691      4.179237
  C      -9.519820     -1.649042      2.950511
  C      -8.946129     -0.406478      2.696219
  C      -8.137709      0.197962      3.670222
  C      -7.554164      1.542770      3.371630
  O      -7.897046      2.220790      2.406802
  N      -6.493810      1.927861      4.182719
  C      -6.558072      2.596707      5.264099
  C      -7.921417     -0.454888      4.892483
  H      -3.937078     -6.323891      6.495541
  H      -3.149896     -4.817126      7.007500
  H      -3.952176     -5.854936      8.212756
  H      -6.180959     -5.377679      7.174149
  H      -5.398573     -3.876028      7.681236
  H      -6.448034     -5.921485      4.785275
  H      -6.613209     -5.056460      2.464571
  H      -5.709684     -2.789739      1.910162
  H      -2.215721     -0.889017      5.201038
  H      -4.517181     -2.288708      6.019455
  H      -0.169966      7.573433     -0.469576
  H      -1.594300      6.611181     -0.001150
  H      -1.798340      8.290037     -0.541908
  H      -0.321214      7.424719      2.027088
  H      -0.529138      9.096673      1.487945
  H      -2.753820     10.191552      1.582349
  H      -4.993382     10.262452      2.649615
  H      -5.862033      8.254358      3.865324
  H      -2.237061      6.336284      5.592257
  H      -2.208690      6.156739      2.945433
  H     -10.451577     -2.272927      7.097316
  H      -9.507928     -0.875266      7.649777
  H      -9.330561     -2.448080      8.469226
  H      -8.316060     -3.433886      6.398544
  H      -7.376139     -2.042280      6.945651
  H      -9.767327     -3.255861      4.371593
  H     -10.136222     -2.130360      2.189419
  H      -9.105820      0.111768      1.750341
  H      -7.505645      2.948150      5.704471
  H      -7.271042      0.000501      5.641514
  N      -3.662768      2.425426      3.688399
  N      -3.728006      1.947651      2.507195
  H      -4.151186      0.976835      2.379007
  H      -3.053679      2.295889      1.821676
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658583-Tpp6/orca E -6204.389890711468
  N      -2.757967      1.033579      5.909245
  Mo     -3.543236      2.839100      5.394391
  N      -5.425932      2.908583      5.996490
  C      -5.604079      3.654202      7.253858
  C      -4.697642      3.043697      8.311864
  N      -3.302540      2.909456      7.779325
  C      -2.648921      1.633598      8.224131
  C      -1.883679      0.972667      7.081048
  C      -2.463312      4.093534      8.136665
  C      -1.327208      4.263432      7.124404
  N      -1.946692      4.216119      5.800827
  H      -0.925336      1.474798      6.880580
  H      -1.652804     -0.068294      7.355324
  H      -1.997061      1.820009      9.091937
  H      -3.443910      0.947633      8.540313
  H      -0.823388      5.231010      7.285712
  H      -0.567306      3.478091      7.217005
  H      -3.109168      4.982432      8.085553
  H      -2.092725      4.001387      9.171287
  H      -6.652121      3.598677      7.586541
  H      -5.376545      4.720574      7.085300
  H      -5.064493      2.036733      8.543880
  H      -4.708810      3.634510      9.241543
  C      -4.016770     -5.470617      7.185779
  C      -5.331568     -4.710130      6.965059
  C      -5.454025     -4.172209      5.562311
  C      -6.045280     -4.935238      4.544894
  C      -6.138616     -4.450320      3.237346
  C      -5.637921     -3.192021      2.920921
  C      -5.039674     -2.413345      3.924316
  C      -4.506176     -1.081355      3.561235
  O      -4.529908     -0.662798      2.383606
  N      -4.097729     -0.222284      4.545247
  C      -2.996461     -0.107685      5.194222
  C      -4.957468     -2.907544      5.234743
  C      -1.146119      7.619977      0.031526
  C      -0.997336      8.101802      1.481851
  C      -2.323316      8.169196      2.195930
  C      -3.124395      9.317676      2.123311
  C      -4.387224      9.358064      2.721268
  C      -4.874052      8.248001      3.404115
  C      -4.078823      7.095915      3.512188
  C      -4.644288      5.923088      4.234236
  O      -5.847721      5.720150      4.344265
  N      -3.743562      5.011155      4.817227
  C      -2.595887      5.314095      5.390519
  C      -2.812936      7.065781      2.904289
  C      -9.472954     -1.963403      7.493174
  C      -8.347249     -2.340403      6.520589
  C      -8.517602     -1.689651      5.171399
  C      -9.311699     -2.281809      4.179824
  C      -9.520933     -1.649222      2.951110
  C      -8.946957     -0.406863      2.696476
  C      -8.138007      0.197460      3.670119
  C      -7.554247      1.542086      3.371121
  O      -7.897011      2.219818      2.406044
  N      -6.493944      1.927387      4.182127
  C      -6.558105      2.596311      5.263444
  C      -7.921455     -0.455332      4.892359
  H      -3.936939     -6.323842      6.496918
  H      -3.150303     -4.816568      7.008190
  H      -3.952282     -5.854058      8.213908
  H      -6.181178     -5.378236      7.174583
  H      -5.399565     -3.876196      7.681667
  H      -6.448692     -5.921842      4.785986
  H      -6.613552     -5.057154      2.465092
  H      -5.709557     -2.790692      1.910396
  H      -2.215909     -0.889721      5.201750
  H      -4.517235     -2.289247      6.019675
  H      -0.168914      7.578584     -0.469686
  H      -1.594031      6.616143     -0.004049
  H      -1.796795      8.296380     -0.540995
  H      -0.321271      7.424210      2.026612
  H      -0.527795      9.097517      1.491126
  H      -2.753436     10.192416      1.583765
  H      -4.993224     10.262570      2.650521
  H      -5.861928      8.253866      3.865156
  H      -2.237234      6.335863      5.591531
  H      -2.208333      6.156885      2.944823
  H     -10.451344     -2.272668      7.098180
  H      -9.507201     -0.875245      7.650413
  H      -9.329915     -2.448148      8.469722
  H      -8.316291     -3.434111      6.398780
  H      -7.375904     -2.042694      6.945507
  H      -9.768383     -3.255823      4.372462
  H     -10.137788     -2.130410      2.190302
  H      -9.106831      0.111321      1.750596
  H      -7.505660      2.947775      5.703856
  H      -7.270670     -0.000086      5.641129
  N      -3.662712      2.424599      3.687945
  N      -3.727774      1.946630      2.506801
  H      -4.150709      0.975696      2.378748
  H      -3.053256      2.294702      1.821384
