77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.702753634389
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  H      -1.104179     -3.711454      5.232097
  H      -1.500343     -2.614918      4.045893
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.733859209219
  N      -2.959184     -3.464051      2.511908
  C      -2.349178     -4.227110      1.415985
  C      -1.863072     -5.574439      1.943668
  N      -2.906342     -6.177339      2.821948
  C      -4.027068     -6.708566      1.982515
  C      -5.364880     -6.278070      2.596437
  N      -5.221714     -4.927196      3.131863
  Mo     -3.555381     -4.532447      4.120230
  N      -2.257585     -5.609612      5.274398
  C      -1.469827     -6.706531      4.726973
  C      -2.321141     -7.291785      3.614957
  H      -1.284910     -7.469389      5.496034
  H      -0.489135     -6.368847      4.350932
  H      -3.150547     -7.847336      4.072225
  H      -1.743126     -7.967345      2.966551
  H      -6.162969     -6.341640      1.846449
  H      -5.637033     -6.940592      3.438553
  H      -3.961124     -6.287677      0.976959
  H      -3.962827     -7.801630      1.904421
  H      -1.490557     -3.682822      0.997653
  H      -3.089063     -4.369069      0.614711
  H      -0.951548     -5.421546      2.531481
  H      -1.631039     -6.248620      1.105951
  C      -3.282306     -2.178003      2.243834
  C      -3.160681     -1.622277      0.942242
  C      -3.403044     -0.294744      0.646181
  C      -3.296511      0.096142     -0.783673
  O      -2.832359     -0.638602     -1.641757
  C      -3.780974      0.615562      1.691178
  C      -3.976989      2.062154      1.527138
  O      -3.734561      2.733988      0.537424
  C      -3.954490      0.095244      2.960222
  C      -3.751250     -1.266144      3.280358
  C      -4.031986     -1.669737      4.602816
  O      -4.023337     -2.887337      4.984855
  C      -6.252226     -4.015165      2.970736
  C      -6.754478     -3.380407      4.125471
  C      -7.808663     -2.473556      4.110516
  C      -8.169328     -1.881996      5.417675
  O      -8.832370     -0.879145      5.607079
  C      -8.453798     -2.174779      2.877187
  C      -9.632999     -1.291662      2.741870
  O     -10.103166     -0.962737      1.662504
  C      -7.967532     -2.790825      1.727048
  C      -6.882435     -3.672315      1.721123
  C      -6.380173     -4.035736      0.392693
  O      -5.321883     -4.594168      0.141218
  C      -2.035576     -5.283086      6.580974
  C      -0.759572     -5.380634      7.173784
  C      -0.522055     -5.017770      8.495182
  C       0.878758     -5.144699      8.978570
  O       1.831869     -5.245481      8.223712
  C      -1.604198     -4.590701      9.321941
  C      -1.459168     -4.139196     10.713939
  O      -0.417814     -3.872684     11.291415
  C      -2.887035     -4.591493      8.779398
  C      -3.130047     -4.914793      7.438438
  C      -4.458041     -5.062654      6.940215
  O      -4.720057     -5.215426      5.716730
  H      -2.889244     -2.243471      0.093332
  H      -3.683389      1.099902     -1.036220
  H      -4.376716      2.548403      2.449851
  H      -4.267403      0.760467      3.765749
  H      -4.314583     -0.912856      5.344472
  H      -6.321622     -3.653718      5.084491
  H      -7.730620     -2.440276      6.280005
  H     -10.087835     -0.947322      3.689503
  H      -8.459006     -2.544070      0.785150
  H      -7.045676     -3.696142     -0.432476
  H       0.097094     -5.715231      6.591885
  H       1.009852     -5.161584     10.076127
  H      -2.438113     -4.031896     11.239732
  H      -3.732928     -4.322191      9.412729
  H      -5.287401     -5.103219      7.663636
  N      -1.730909     -3.450478      4.524484
  H      -1.025037     -3.687238      5.225298
  H      -1.429242     -2.603513      4.036240
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.752030374728
  N      -2.970551     -3.419606      2.498190
  C      -2.373753     -4.202501      1.405694
  C      -1.858986     -5.539799      1.939407
  N      -2.881995     -6.158767      2.838082
  C      -4.024401     -6.683179      2.008412
  C      -5.359420     -6.257198      2.628576
  N      -5.232217     -4.897053      3.162439
  Mo     -3.527456     -4.501040      4.156491
  N      -2.225207     -5.635870      5.330613
  C      -1.447832     -6.726097      4.747892
  C      -2.295416     -7.282135      3.625777
  H      -1.266843     -7.507980      5.500554
  H      -0.462603     -6.386558      4.376482
  H      -3.130806     -7.837611      4.073909
  H      -1.726105     -7.953803      2.962195
  H      -6.156593     -6.325447      1.875009
  H      -5.629576     -6.924570      3.469010
  H      -3.965031     -6.253845      1.003730
  H      -3.954198     -7.777552      1.926104
  H      -1.526598     -3.654728      0.963986
  H      -3.125730     -4.365875      0.615811
  H      -0.939682     -5.380610      2.515430
  H      -1.637761     -6.217294      1.098305
  C      -3.310791     -2.142189      2.237555
  C      -3.218131     -1.597959      0.922941
  C      -3.480231     -0.276137      0.619643
  C      -3.412182      0.104803     -0.821500
  O      -2.958503     -0.640380     -1.684737
  C      -3.847394      0.642145      1.666018
  C      -4.063191      2.084951      1.501528
  O      -3.850888      2.757024      0.496011
  C      -3.991021      0.132816      2.947125
  C      -3.769763     -1.222690      3.280388
  C      -4.028012     -1.603125      4.618599
  O      -4.010918     -2.811417      5.037786
  C      -6.267829     -3.995278      2.976304
  C      -6.795818     -3.324371      4.102075
  C      -7.852185     -2.418606      4.033429
  C      -8.224950     -1.793179      5.321871
  O      -8.897986     -0.782645      5.478127
  C      -8.476550     -2.155754      2.776448
  C      -9.654276     -1.275959      2.591471
  O     -10.104943     -0.981708      1.485703
  C      -7.962678     -2.810384      1.656895
  C      -6.874284     -3.692842      1.703339
  C      -6.349341     -4.094776      0.393317
  O      -5.284178     -4.669677      0.164795
  C      -1.998228     -5.331739      6.635863
  C      -0.717800     -5.476605      7.229359
  C      -0.468478     -5.129364      8.551090
  C       0.932385     -5.307803      9.039545
  O       1.885216     -5.437526      8.280128
  C      -1.537229     -4.668809      9.386881
  C      -1.381426     -4.228258     10.780028
  O      -0.325693     -4.002350     11.364413
  C      -2.822268     -4.622323      8.847654
  C      -3.080016     -4.928560      7.504158
  C      -4.414996     -5.031324      7.018828
  O      -4.696344     -5.179119      5.793473
  H      -2.958517     -2.232570      0.075599
  H      -3.815404      1.105223     -1.077469
  H      -4.449811      2.572478      2.434408
  H      -4.296890      0.808743      3.752880
  H      -4.302554     -0.830332      5.349431
  H      -6.381038     -3.564990      5.079626
  H      -7.790294     -2.328731      6.206210
  H     -10.128294     -0.897060      3.520441
  H      -8.432521     -2.595687      0.691627
  H      -7.003398     -3.770965     -0.453693
  H       0.128201     -5.836102      6.640174
  H       1.063114     -5.334859     10.140363
  H      -2.361307     -4.088502     11.305911
  H      -3.659654     -4.328380      9.489599
  H      -5.241724     -5.054116      7.749702
  N      -1.660942     -3.444799      4.542355
  H      -0.946239     -3.686548      5.230741
  H      -1.365553     -2.605522      4.040473
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.762496750026
  N      -2.961310     -3.385139      2.464472
  C      -2.352638     -4.180658      1.389794
  C      -1.816197     -5.501619      1.938850
  N      -2.829926     -6.138087      2.836784
  C      -3.977504     -6.664722      2.006142
  C      -5.318324     -6.249611      2.616362
  N      -5.222581     -4.882062      3.145401
  Mo     -3.496819     -4.475271      4.161324
  N      -2.205302     -5.653251      5.374777
  C      -1.417883     -6.722519      4.767157
  C      -2.245279     -7.261783      3.624744
  H      -1.239621     -7.520343      5.504058
  H      -0.430402     -6.368184      4.414113
  H      -3.087264     -7.825211      4.050671
  H      -1.669085     -7.923118      2.956359
  H      -6.107120     -6.333355      1.855494
  H      -5.587123     -6.918496      3.455687
  H      -3.914878     -6.233054      1.004432
  H      -3.894152     -7.758628      1.925466
  H      -1.511900     -3.626784      0.941726
  H      -3.097505     -4.368131      0.599331
  H      -0.902527     -5.330170      2.521179
  H      -1.585351     -6.181015      1.101016
  C      -3.318629     -2.120156      2.200773
  C      -3.233621     -1.588674      0.876678
  C      -3.516545     -0.276361      0.559806
  C      -3.463049      0.092179     -0.887433
  O      -3.000582     -0.657808     -1.742280
  C      -3.897615      0.648033      1.595351
  C      -4.136059      2.083379      1.418789
  O      -3.936114      2.747906      0.403430
  C      -4.032080      0.150360      2.883511
  C      -3.790680     -1.196663      3.234680
  C      -4.047074     -1.553548      4.581098
  O      -4.020548     -2.743561      5.044326
  C      -6.261816     -3.991605      2.955798
  C      -6.758227     -3.308058      4.088954
  C      -7.814839     -2.401493      4.041636
  C      -8.138770     -1.765894      5.337365
  O      -8.809374     -0.754309      5.507954
  C      -8.477594     -2.147003      2.803024
  C      -9.657400     -1.266366      2.651240
  O     -10.144647     -0.982890      1.556566
  C      -7.995893     -2.812202      1.675829
  C      -6.905371     -3.696105      1.694418
  C      -6.444002     -4.091478      0.360372
  O      -5.396922     -4.671921      0.063782
  C      -1.996403     -5.367086      6.677218
  C      -0.726284     -5.553082      7.293855
  C      -0.488730     -5.213745      8.616078
  C       0.898489     -5.437813      9.132606
  O       1.858658     -5.600225      8.388559
  C      -1.554819     -4.719089      9.439567
  C      -1.408245     -4.281308     10.831614
  O      -0.352826     -4.090496     11.432964
  C      -2.829375     -4.633028      8.881858
  C      -3.078163     -4.929551      7.533774
  C      -4.410866     -4.997551      7.041099
  O      -4.695435     -5.147397      5.816863
  H      -2.967494     -2.234724      0.039777
  H      -3.883357      1.082764     -1.154031
  H      -4.526540      2.575466      2.347664
  H      -4.348664      0.833217      3.679960
  H      -4.329425     -0.763222      5.291063
  H      -6.311704     -3.538522      5.056966
  H      -7.667990     -2.289612      6.210069
  H     -10.099843     -0.876349      3.591218
  H      -8.491696     -2.604899      0.721465
  H      -7.136326     -3.753053     -0.449830
  H       0.116608     -5.936784      6.715378
  H       1.008468     -5.472521     10.235431
  H      -2.390767     -4.104975     11.341535
  H      -3.666193     -4.315326      9.514045
  H      -5.243018     -5.001717      7.766552
  N      -1.615337     -3.442128      4.549605
  H      -0.901412     -3.686124      5.236778
  H      -1.325670     -2.608625      4.036320
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.769317735626
  N      -2.977951     -3.356870      2.460013
  C      -2.377798     -4.156686      1.388107
  C      -1.814826     -5.461148      1.939601
  N      -2.809120     -6.111094      2.846288
  C      -3.967734     -6.630136      2.023856
  C      -5.301541     -6.227253      2.643687
  N      -5.221826     -4.862187      3.175786
  Mo     -3.469996     -4.452157      4.192150
  N      -2.185063     -5.673472      5.418894
  C      -1.391309     -6.713827      4.773243
  C      -2.216591     -7.237672      3.620770
  H      -1.200407     -7.529700      5.487159
  H      -0.409663     -6.338571      4.426797
  H      -3.056915     -7.812611      4.034420
  H      -1.639260     -7.886119      2.940958
  H      -6.089234     -6.315832      1.881890
  H      -5.565305     -6.902036      3.479683
  H      -3.912101     -6.187860      1.025669
  H      -3.878903     -7.722470      1.932840
  H      -1.550779     -3.597379      0.921078
  H      -3.129903     -4.362282      0.608215
  H      -0.899268     -5.278041      2.515119
  H      -1.585220     -6.140766      1.101114
  C      -3.352164     -2.100216      2.196378
  C      -3.294339     -1.578190      0.864458
  C      -3.601057     -0.274380      0.541127
  C      -3.585205      0.081465     -0.911491
  O      -3.130452     -0.670317     -1.766252
  C      -3.979096      0.654075      1.573190
  C      -4.239541      2.083624      1.389672
  O      -4.065658      2.741159      0.366066
  C      -4.086083      0.164473      2.867049
  C      -3.820534     -1.175295      3.226818
  C      -4.055709     -1.515355      4.581381
  O      -4.014835     -2.686223      5.080474
  C      -6.254520     -3.979590      2.965003
  C      -6.757713     -3.260888      4.074512
  C      -7.806182     -2.348465      3.988987
  C      -8.133285     -1.672309      5.263399
  O      -8.799881     -0.654340      5.399761
  C      -8.453378     -2.123065      2.736040
  C      -9.622880     -1.238451      2.548725
  O     -10.098313     -0.984585      1.442749
  C      -7.963107     -2.822850      1.634242
  C      -6.879896     -3.714941      1.690782
  C      -6.398496     -4.150464      0.377876
  O      -5.356713     -4.755745      0.117926
  C      -1.975402     -5.409495      6.718143
  C      -0.713579     -5.642926      7.342691
  C      -0.470169     -5.314008      8.663506
  C       0.905276     -5.592256      9.188276
  O       1.861135     -5.787656      8.449237
  C      -1.519799     -4.782049      9.486448
  C      -1.362332     -4.347435     10.876595
  O      -0.303427     -4.196904     11.481633
  C      -2.787481     -4.651728      8.923991
  C      -3.042865     -4.935940      7.574043
  C      -4.378143     -4.966426      7.087475
  O      -4.682142     -5.114767      5.869699
  H      -3.036301     -2.232675      0.032260
  H      -4.028110      1.060994     -1.179343
  H      -4.620342      2.579371      2.319801
  H      -4.400795      0.850455      3.660992
  H      -4.336283     -0.709355      5.275844
  H      -6.321746     -3.467594      5.051677
  H      -7.666466     -2.167801      6.153641
  H     -10.069667     -0.815834      3.471616
  H      -8.443219     -2.638103      0.667871
  H      -7.069525     -3.826103     -0.455033
  H       0.116708     -6.053166      6.765162
  H       1.007094     -5.636335     10.290954
  H      -2.338102     -4.130744     11.382665
  H      -3.614690     -4.308115      9.554540
  H      -5.205503     -4.948539      7.818619
  N      -1.579399     -3.455827      4.555219
  H      -0.859896     -3.707092      5.232333
  H      -1.297576     -2.627861      4.030263
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.774144651732
  N      -2.980761     -3.339058      2.443947
  C      -2.377157     -4.138585      1.377553
  C      -1.794809     -5.427061      1.936670
  N      -2.779274     -6.086046      2.844150
  C      -3.940256     -6.606303      2.027100
  C      -5.270429     -6.214715      2.651799
  N      -5.208747     -4.850717      3.181811
  Mo     -3.440776     -4.433061      4.201719
  N      -2.176278     -5.685997      5.448197
  C      -1.362063     -6.689613      4.774454
  C      -2.177588     -7.209870      3.611570
  H      -1.152176     -7.519634      5.466718
  H      -0.389950     -6.283835      4.438374
  H      -3.012758     -7.800991      4.012044
  H      -1.589091     -7.844732      2.928841
  H      -6.057692     -6.317599      1.891933
  H      -5.525704     -6.890483      3.489520
  H      -3.890011     -6.161416      1.031018
  H      -3.844477     -7.697502      1.932189
  H      -1.559963     -3.573842      0.899658
  H      -3.128847     -4.359812      0.601431
  H      -0.883787     -5.228656      2.514053
  H      -1.554969     -6.108566      1.102389
  C      -3.367456     -2.088260      2.172304
  C      -3.317707     -1.574676      0.835190
  C      -3.639735     -0.277551      0.502957
  C      -3.634830      0.069791     -0.952554
  O      -3.167546     -0.675400     -1.803151
  C      -4.029166      0.653622      1.526598
  C      -4.304833      2.078370      1.330311
  O      -4.140556      2.726260      0.301222
  C      -4.127485      0.171685      2.823197
  C      -3.842638     -1.161280      3.192418
  C      -4.069856     -1.487120      4.551542
  O      -4.015662     -2.639538      5.081670
  C      -6.241603     -3.975960      2.966497
  C      -6.730548     -3.242180      4.074660
  C      -7.778604     -2.331117      3.994231
  C      -8.083795     -1.635417      5.264080
  O      -8.754747     -0.622371      5.398212
  C      -8.443626     -2.120023      2.748853
  C      -9.614217     -1.237052      2.569680
  O     -10.109337     -0.998113      1.470875
  C      -7.968673     -2.831116      1.649032
  C      -6.884308     -3.722156      1.697863
  C      -6.420169     -4.160415      0.380576
  O      -5.381574     -4.761007      0.106469
  C      -1.973796     -5.439057      6.747558
  C      -0.728165     -5.715183      7.390398
  C      -0.489775     -5.391287      8.711705
  C       0.867066     -5.719549      9.255716
  O       1.825049     -5.947485      8.531850
  C      -1.528732     -4.821594      9.522226
  C      -1.369250     -4.384806     10.910665
  O      -0.313458     -4.273126     11.525998
  C      -2.783485     -4.651636      8.943917
  C      -3.033120     -4.929379      7.591311
  C      -4.366319     -4.928836      7.098429
  O      -4.679663     -5.078814      5.885391
  H      -3.055917     -2.235251      0.010017
  H      -4.091495      1.041757     -1.223199
  H      -4.689524      2.579390      2.254961
  H      -4.449253      0.859400      3.611546
  H      -4.358333     -0.666728      5.227272
  H      -6.280064     -3.438568      5.046710
  H      -7.596447     -2.112874      6.152173
  H     -10.042246     -0.798804      3.493690
  H      -8.459642     -2.654455      0.687501
  H      -7.096258     -3.828625     -0.444288
  H       0.094146     -6.152343      6.823007
  H       0.950353     -5.767436     10.359412
  H      -2.340003     -4.126459     11.405025
  H      -3.606196     -4.281295      9.563549
  H      -5.193020     -4.885420      7.829555
  N      -1.559039     -3.473621      4.545203
  H      -0.838914     -3.730618      5.218854
  H      -1.280770     -2.651135      4.011001
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.777705529451
  N      -2.983767     -3.322385      2.438969
  C      -2.378386     -4.116650      1.371181
  C      -1.779335     -5.392968      1.933605
  N      -2.756377     -6.057690      2.842923
  C      -3.918992     -6.579184      2.032209
  C      -5.243921     -6.199211      2.668688
  N      -5.193376     -4.837829      3.199317
  Mo     -3.409919     -4.413575      4.214682
  N      -2.170580     -5.693934      5.470688
  C      -1.333857     -6.658490      4.771042
  C      -2.141948     -7.179023      3.601997
  H      -1.098110     -7.500775      5.440229
  H      -0.375182     -6.218071      4.442480
  H      -2.968076     -7.787961      3.993783
  H      -1.541147     -7.800050      2.917272
  H      -6.035734     -6.314397      1.915033
  H      -5.486596     -6.877535      3.508392
  H      -3.877721     -6.130749      1.037797
  H      -3.818402     -7.669284      1.930596
  H      -1.571297     -3.546173      0.882865
  H      -3.131653     -4.348130      0.599884
  H      -0.872535     -5.179579      2.511998
  H      -1.528986     -6.076206      1.103750
  C      -3.381818     -2.076022      2.158652
  C      -3.344038     -1.572732      0.817127
  C      -3.682106     -0.282248      0.475976
  C      -3.692251      0.051083     -0.982966
  O      -3.226716     -0.696762     -1.830464
  C      -4.079348      0.652861      1.492482
  C      -4.369871      2.073611      1.283662
  O      -4.213163      2.713769      0.250183
  C      -4.166375      0.179871      2.792480
  C      -3.861852     -1.146492      3.169639
  C      -4.078898     -1.462252      4.533059
  O      -4.009745     -2.601347      5.083995
  C      -6.225756     -3.968425      2.974337
  C      -6.707962     -3.215894      4.074965
  C      -7.755004     -2.306114      3.990081
  C      -8.047853     -1.587228      5.250584
  O      -8.719826     -0.575192      5.375609
  C      -8.429421     -2.113248      2.746695
  C      -9.600586     -1.232418      2.562093
  O     -10.109645     -1.015938      1.466053
  C      -7.963335     -2.840673      1.654791
  C      -6.879237     -3.731337      1.707341
  C      -6.421389     -4.183191      0.392505
  O      -5.392429     -4.799512      0.122222
  C      -1.970593     -5.464817      6.772488
  C      -0.742317     -5.783973      7.429113
  C      -0.506472     -5.468227      8.752668
  C       0.830658     -5.848273      9.310703
  O       1.787924     -6.110034      8.598884
  C      -1.532636     -4.863294      9.553060
  C      -1.368429     -4.426951     10.941305
  O      -0.315712     -4.351815     11.564982
  C      -2.774626     -4.653374      8.961719
  C      -3.019909     -4.922623      7.606620
  C      -4.350933     -4.890435      7.107750
  O      -4.673237     -5.038863      5.898001
  H      -3.081375     -2.238632     -0.002928
  H      -4.175809      1.008308     -1.258773
  H      -4.754108      2.579680      2.205390
  H      -4.493358      0.869012      3.576751
  H      -4.377537     -0.631812      5.193356
  H      -6.250552     -3.399535      5.045824
  H      -7.540022     -2.041601      6.139128
  H     -10.017599     -0.775937      3.482144
  H      -8.460254     -2.676470      0.694501
  H      -7.104343     -3.865711     -0.432022
  H       0.070754     -6.247347      6.870242
  H       0.895909     -5.908001     10.414920
  H      -2.332325     -4.127124     11.424974
  H      -3.591610     -4.257343      9.572156
  H      -5.174961     -4.821048      7.840304
  N      -1.544299     -3.492150      4.531393
  H      -0.823035     -3.754851      5.201023
  H      -1.267177     -2.674032      3.990869
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.780072659016
  N      -2.985860     -3.310046      2.433116
  C      -2.381131     -4.100976      1.361120
  C      -1.769279     -5.368506      1.926210
  N      -2.740427     -6.033500      2.841312
  C      -3.904642     -6.559772      2.040131
  C      -5.223080     -6.188408      2.691873
  N      -5.178972     -4.826926      3.218949
  Mo     -3.379555     -4.394043      4.223670
  N      -2.170450     -5.696425      5.485405
  C      -1.309999     -6.624323      4.766294
  C      -2.111477     -7.150596      3.595295
  H      -1.044545     -7.474258      5.414774
  H      -0.367190     -6.149103      4.442011
  H      -2.927335     -7.775440      3.983072
  H      -1.498915     -7.760327      2.910651
  H      -6.024070     -6.318626      1.950353
  H      -5.447457     -6.866355      3.537428
  H      -3.875505     -6.111326      1.045693
  H      -3.800165     -7.649348      1.935196
  H      -1.583215     -3.526994      0.861994
  H      -3.138169     -4.340020      0.595588
  H      -0.865749     -5.140481      2.503882
  H      -1.510243     -6.055971      1.102607
  C      -3.390245     -2.065898      2.142869
  C      -3.357980     -1.571999      0.797926
  C      -3.703647     -0.285202      0.448506
  C      -3.719748      0.037213     -1.012916
  O      -3.222882     -0.696682     -1.854728
  C      -4.107514      0.654096      1.458040
  C      -4.403904      2.072553      1.237138
  O      -4.252933      2.703646      0.197715
  C      -4.190431      0.189947      2.761085
  C      -3.872915     -1.131204      3.145691
  C      -4.083244     -1.438340      4.512625
  O      -4.000470     -2.568966      5.076681
  C      -6.214509     -3.964197      2.985830
  C      -6.695018     -3.200854      4.081596
  C      -7.747188     -2.298488      3.997012
  C      -8.031508     -1.565142      5.251453
  O      -8.723249     -0.566607      5.375909
  C      -8.433168     -2.122547      2.757054
  C      -9.610805     -1.250369      2.570654
  O     -10.132317     -1.051340      1.477112
  C      -7.971186     -2.858683      1.669730
  C      -6.881759     -3.742890      1.721616
  C      -6.429936     -4.198028      0.405594
  O      -5.388851     -4.790432      0.128883
  C      -1.970809     -5.482029      6.790476
  C      -0.760192     -5.841602      7.457766
  C      -0.525983     -5.533924      8.784254
  C       0.790189     -5.964375      9.354370
  O       1.749190     -6.248165      8.653268
  C      -1.538145     -4.895447      9.575358
  C      -1.367467     -4.459524     10.963416
  O      -0.317911     -4.424815     11.595417
  C      -2.767771     -4.647195      8.973388
  C      -3.009462     -4.908978      7.616255
  C      -4.337465     -4.845119      7.111354
  O      -4.665770     -4.991312      5.902985
  H      -3.094082     -2.241575     -0.018510
  H      -4.199571      0.995804     -1.291275
  H      -4.796416      2.582736      2.153276
  H      -4.521508      0.881400      3.541572
  H      -4.393364     -0.601642      5.160527
  H      -6.231061     -3.373982      5.050935
  H      -7.509763     -2.005796      6.139285
  H     -10.014838     -0.775580      3.487417
  H      -8.475697     -2.705613      0.711499
  H      -7.107157     -3.864104     -0.417273
  H       0.043194     -6.330768      6.907296
  H       0.840733     -6.027709     10.459316
  H      -2.323765     -4.124986     11.439622
  H      -3.577963     -4.225651      9.575773
  H      -5.158404     -4.748482      7.844659
  N      -1.529753     -3.507030      4.510609
  H      -0.807836     -3.772674      5.178132
  H      -1.250813     -2.692635      3.966161
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.781492474383
  N      -2.980722     -3.295478      2.431293
  C      -2.374989     -4.082634      1.354122
  C      -1.756026     -5.346056      1.919299
  N      -2.725143     -6.009626      2.838410
  C      -3.889478     -6.540344      2.044250
  C      -5.202240     -6.176259      2.710886
  N      -5.161064     -4.814072      3.235354
  Mo     -3.348342     -4.373382      4.230647
  N      -2.173489     -5.694916      5.493237
  C      -1.288257     -6.588720      4.760433
  C      -2.082530     -7.122981      3.588514
  H      -0.991746     -7.442173      5.390642
  H      -0.362882     -6.079555      4.438833
  H      -2.889060     -7.761481      3.973288
  H      -1.458910     -7.722390      2.904678
  H      -6.014182     -6.319232      1.983633
  H      -5.406785     -6.853832      3.562120
  H      -3.871491     -6.090993      1.050364
  H      -3.781784     -7.629430      1.935622
  H      -1.583555     -3.505506      0.848728
  H      -3.135219     -4.325020      0.592868
  H      -0.856322     -5.106720      2.498333
  H      -1.488648     -6.037079      1.101779
  C      -3.390687     -2.053270      2.132163
  C      -3.363315     -1.567606      0.784635
  C      -3.715746     -0.283694      0.428076
  C      -3.733527      0.029761     -1.034825
  O      -3.260221     -0.721523     -1.875716
  C      -4.127249      0.658266      1.431530
  C      -4.429421      2.074234      1.200788
  O      -4.270205      2.701330      0.159854
  C      -4.207897      0.201733      2.737360
  C      -3.878824     -1.114608      3.128441
  C      -4.086691     -1.417104      4.497072
  O      -3.990276     -2.544576      5.065508
  C      -6.199842     -3.957238      2.994748
  C      -6.674876     -3.181175      4.084879
  C      -7.733923     -2.287297      4.002267
  C      -8.008002     -1.540597      5.250793
  O      -8.705138     -0.544967      5.373075
  C      -8.435140     -2.131048      2.767763
  C      -9.619905     -1.268495      2.581189
  O     -10.165107     -1.101826      1.493172
  C      -7.979873     -2.878402      1.685248
  C      -6.883462     -3.754238      1.734879
  C      -6.441332     -4.213396      0.416738
  O      -5.412561     -4.825706      0.134958
  C      -1.975161     -5.493997      6.802436
  C      -0.781060     -5.887604      7.478033
  C      -0.550398     -5.590430      8.808670
  C       0.745804     -6.063825      9.388926
  O       1.701076     -6.379605      8.695557
  C      -1.551235     -4.927172      9.592446
  C      -1.376647     -4.495603     10.981608
  O      -0.329289     -4.488968     11.618780
  C      -2.769151     -4.645077      8.981275
  C      -3.005712     -4.897523      7.621498
  C      -4.329167     -4.803904      7.108892
  O      -4.657228     -4.943392      5.899124
  H      -3.097152     -2.238442     -0.029853
  H      -4.262927      0.959471     -1.321910
  H      -4.819445      2.589548      2.115231
  H      -4.544433      0.894433      3.514471
  H      -4.412364     -0.580460      5.137481
  H      -6.201225     -3.340927      5.051811
  H      -7.448996     -1.951149      6.130671
  H     -10.014732     -0.781036      3.495388
  H      -8.495180     -2.739113      0.730540
  H      -7.145088     -3.915236     -0.397675
  H       0.015089     -6.396347      6.935258
  H       0.776438     -6.151947     10.493023
  H      -2.324163     -4.124748     11.448452
  H      -3.573409     -4.203021      9.576999
  H      -5.148884     -4.683691      7.840079
  N      -1.508678     -3.513626      4.496567
  H      -0.788702     -3.781107      5.166040
  H      -1.224397     -2.699134      3.955279
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.782480053605
  N      -2.979916     -3.285128      2.433913
  C      -2.379311     -4.072074      1.350980
  C      -1.758244     -5.335587      1.912461
  N      -2.724182     -5.995160      2.839094
  C      -3.891469     -6.528802      2.054191
  C      -5.195611     -6.167966      2.738076
  N      -5.150828     -4.803190      3.255879
  Mo     -3.325094     -4.356353      4.240459
  N      -2.178548     -5.694025      5.496986
  C      -1.272790     -6.558147      4.752377
  C      -2.066786     -7.104461      3.585537
  H      -0.941259     -7.408552      5.368748
  H      -0.368450     -6.016838      4.424231
  H      -2.864575     -7.751651      3.973993
  H      -1.438511     -7.697040      2.900015
  H      -6.021827     -6.321023      2.028930
  H      -5.378164     -6.842067      3.597327
  H      -3.885780     -6.077333      1.061067
  H      -3.782490     -7.617535      1.942023
  H      -1.592375     -3.494476      0.839541
  H      -3.145890     -4.314024      0.596256
  H      -0.858622     -5.090768      2.489553
  H      -1.490020     -6.030054      1.098639
  C      -3.393055     -2.044684      2.129136
  C      -3.372560     -1.567402      0.779360
  C      -3.729156     -0.285961      0.416506
  C      -3.755597      0.015531     -1.048039
  O      -3.234828     -0.713753     -1.881189
  C      -4.141330      0.660265      1.415297
  C      -4.444044      2.074814      1.177169
  O      -4.283159      2.696496      0.132610
  C      -4.220176      0.210719      2.724017
  C      -3.883818     -1.101954      3.121151
  C      -4.092631     -1.402310      4.489880
  O      -3.985790     -2.530509      5.057009
  C      -6.189425     -3.949374      3.004287
  C      -6.662110     -3.156840      4.083803
  C      -7.728365     -2.271884      3.994912
  C      -7.998328     -1.509404      5.234295
  O      -8.722187     -0.531910      5.353902
  C      -8.439885     -2.140570      2.762868
  C      -9.630763     -1.288459      2.568771
  O     -10.188329     -1.150418      1.482242
  C      -7.985731     -2.902429      1.689704
  C      -6.882782     -3.770068      1.745624
  C      -6.443469     -4.239243      0.430080
  O      -5.409835     -4.844440      0.147885
  C      -1.977081     -5.502477      6.808972
  C      -0.791020     -5.916792      7.484566
  C      -0.560796     -5.632769      8.819047
  C       0.722664     -6.136358      9.401357
  O       1.682432     -6.446141      8.710540
  C      -1.553168     -4.958953      9.603439
  C      -1.372721     -4.534552     10.994017
  O      -0.325930     -4.552959     11.632928
  C      -2.765093     -4.653873      8.990822
  C      -3.000916     -4.895036      7.628769
  C      -4.320820     -4.775217      7.112905
  O      -4.647786     -4.902168      5.900814
  H      -3.108019     -2.239973     -0.034293
  H      -4.272943      0.950734     -1.339356
  H      -4.842276      2.592723      2.086723
  H      -4.559742      0.905483      3.498215
  H      -4.435401     -0.570609      5.127405
  H      -6.183419     -3.299540      5.050929
  H      -7.421446     -1.897350      6.113145
  H     -10.009066     -0.769303      3.472423
  H      -8.507523     -2.780750      0.735912
  H      -7.154125     -3.954884     -0.383394
  H       0.000633     -6.434256      6.943635
  H       0.746023     -6.236305     10.504680
  H      -2.314085     -4.148960     11.461430
  H      -3.563570     -4.200185      9.585861
  H      -5.139321     -4.638183      7.842343
  N      -1.482394     -3.514018      4.491703
  H      -0.769179     -3.776878      5.171079
  H      -1.198319     -2.687361      3.968853
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.782753238830
  N      -2.979531     -3.275913      2.429686
  C      -2.388117     -4.068768      1.344014
  C      -1.769242     -5.333863      1.903163
  N      -2.731079     -5.987420      2.839630
  C      -3.902452     -6.524377      2.066116
  C      -5.197185     -6.163988      2.767065
  N      -5.149521     -4.793725      3.271459
  Mo     -3.309659     -4.338112      4.244578
  N      -2.187601     -5.689190      5.494796
  C      -1.267694     -6.533900      4.743565
  C      -2.062727     -7.092851      3.584809
  H      -0.905374     -7.376588      5.352287
  H      -0.383992     -5.966694      4.404101
  H      -2.855256     -7.742691      3.979639
  H      -1.434200     -7.683231      2.897730
  H      -6.038775     -6.329390      2.079287
  H      -5.355006     -6.829798      3.637791
  H      -3.908945     -6.071811      1.073420
  H      -3.791956     -7.612978      1.953184
  H      -1.602628     -3.494664      0.826885
  H      -3.162251     -4.308820      0.596172
  H      -0.867215     -5.087212      2.476005
  H      -1.505492     -6.032913      1.092264
  C      -3.383604     -2.032754      2.121864
  C      -3.355481     -1.556323      0.771928
  C      -3.694565     -0.269753      0.407939
  C      -3.705956      0.035275     -1.055570
  O      -3.192517     -0.702257     -1.886715
  C      -4.103294      0.679595      1.404514
  C      -4.385139      2.097643      1.165071
  O      -4.208708      2.715828      0.120280
  C      -4.194277      0.230864      2.712955
  C      -3.868951     -1.083888      3.112147
  C      -4.088285     -1.384618      4.478089
  O      -3.981610     -2.516551      5.040562
  C      -6.193420     -3.948385      3.013968
  C      -6.670091     -3.147255      4.085618
  C      -7.752607     -2.281890      3.994380
  C      -8.025069     -1.512645      5.228642
  O      -8.786941     -0.564427      5.353108
  C      -8.477560     -2.179546      2.766894
  C      -9.681943     -1.348068      2.569460
  O     -10.264739     -1.256397      1.490551
  C      -8.019066     -2.949528      1.701139
  C      -6.901806     -3.799227      1.759416
  C      -6.468120     -4.276599      0.445458
  O      -5.401532     -4.816068      0.151000
  C      -1.981085     -5.500820      6.808360
  C      -0.797543     -5.925558      7.481007
  C      -0.566464     -5.652910      8.818194
  C       0.710465     -6.174358      9.398963
  O       1.670217     -6.482453      8.706770
  C      -1.553138     -4.976499      9.606439
  C      -1.366521     -4.558839     10.997940
  O      -0.318736     -4.595497     11.635412
  C      -2.762380     -4.656640      8.995617
  C      -2.999465     -4.888010      7.631911
  C      -4.316313     -4.744495      7.115346
  O      -4.640854     -4.857573      5.901025
  H      -3.092847     -2.228690     -0.042604
  H      -4.257189      0.948454     -1.354865
  H      -4.794778      2.618659      2.067785
  H      -4.531891      0.928532      3.485658
  H      -4.443894     -0.559152      5.116043
  H      -6.185473     -3.271445      5.051900
  H      -7.422683     -1.872675      6.102389
  H     -10.051514     -0.807445      3.463942
  H      -8.550603     -2.849583      0.750048
  H      -7.162736     -3.958874     -0.369531
  H      -0.007575     -6.445207      6.939831
  H       0.725224     -6.301379     10.499690
  H      -2.303404     -4.168431     11.470262
  H      -3.555975     -4.196438      9.592443
  H      -5.134548     -4.595492      7.842531
  N      -1.454816     -3.507072      4.486746
  H      -0.752943     -3.760638      5.182084
  H      -1.171861     -2.666556      3.985347
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.783442733070
  N      -2.976508     -3.269860      2.421568
  C      -2.389611     -4.068411      1.337752
  C      -1.774563     -5.334777      1.897204
  N      -2.735469     -5.985629      2.836629
  C      -3.908196     -6.522577      2.066727
  C      -5.199307     -6.162974      2.774630
  N      -5.153055     -4.788777      3.269340
  Mo     -3.307269     -4.326851      4.240379
  N      -2.194455     -5.683532      5.488029
  C      -1.274054     -6.529953      4.738307
  C      -2.068537     -7.091350      3.582844
  H      -0.904701     -7.367913      5.348457
  H      -0.396816     -5.957211      4.392385
  H      -2.863481     -7.737114      3.979582
  H      -1.442512     -7.684252      2.895867
  H      -6.047982     -6.336091      2.098010
  H      -5.343815     -6.822396      3.652478
  H      -3.918822     -6.067324      1.075411
  H      -3.796172     -7.610883      1.952550
  H      -1.601863     -3.497960      0.820267
  H      -3.166319     -4.306428      0.591597
  H      -0.870565     -5.090424      2.468081
  H      -1.515264     -6.035519      1.086484
  C      -3.369133     -2.023333      2.113417
  C      -3.331524     -1.544978      0.764090
  C      -3.651954     -0.253091      0.401567
  C      -3.652617      0.057540     -1.060554
  O      -3.110559     -0.662972     -1.888241
  C      -4.053472      0.698666      1.398062
  C      -4.313825      2.120174      1.158725
  O      -4.111472      2.737323      0.117986
  C      -4.156757      0.248509      2.705049
  C      -3.847912     -1.070462      3.103582
  C      -4.079435     -1.373149      4.465916
  O      -3.981001     -2.508834      5.024100
  C      -6.203989     -3.951463      3.016034
  C      -6.680780     -3.151125      4.088411
  C      -7.778201     -2.303676      4.005093
  C      -8.052641     -1.540448      5.242661
  O      -8.835772     -0.611301      5.377940
  C      -8.518032     -2.218301      2.785118
  C      -9.735394     -1.404628      2.595631
  O     -10.336148     -1.336197      1.524741
  C      -8.057999     -2.985617      1.718170
  C      -6.926339     -3.816773      1.767653
  C      -6.497809     -4.286573      0.449486
  O      -5.440597     -4.839594      0.146576
  C      -1.985961     -5.493610      6.801912
  C      -0.799965     -5.915163      7.472507
  C      -0.570034     -5.648698      8.810959
  C       0.708322     -6.169065      9.389904
  O       1.673822     -6.457285      8.697452
  C      -1.558339     -4.979866      9.602884
  C      -1.371140     -4.568336     10.995787
  O      -0.320547     -4.600896     11.628847
  C      -2.768040     -4.659213      8.993479
  C      -3.004592     -4.884784      7.628641
  C      -4.320013     -4.731699      7.111668
  O      -4.641110     -4.834703      5.896016
  H      -3.072999     -2.217838     -0.051251
  H      -4.190825      0.978467     -1.360211
  H      -4.717740      2.648263      2.059741
  H      -4.490009      0.948732      3.477285
  H      -4.439079     -0.551419      5.105982
  H      -6.187211     -3.265275      5.051044
  H      -7.418087     -1.873982      6.103948
  H     -10.092079     -0.847835      3.485217
  H      -8.600036     -2.897124      0.771958
  H      -7.228395     -4.024627     -0.353794
  H      -0.007031     -6.428766      6.930140
  H       0.721462     -6.308505     10.489147
  H      -2.306551     -4.178012     11.470747
  H      -3.561874     -4.202156      9.592283
  H      -5.140229     -4.583103      7.836551
  N      -1.443141     -3.496428      4.486744
  H      -0.758779     -3.733326      5.205281
  H      -1.169604     -2.638192      4.010360
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.783672950897
  N      -2.980685     -3.263201      2.422705
  C      -2.395408     -4.062055      1.339305
  C      -1.778949     -5.328320      1.896518
  N      -2.737416     -5.983537      2.834940
  C      -3.911109     -6.519966      2.065743
  C      -5.200623     -6.168825      2.780757
  N      -5.160272     -4.792678      3.269611
  Mo     -3.312201     -4.321640      4.241527
  N      -2.196425     -5.680654      5.483847
  C      -1.280461     -6.533828      4.735895
  C      -2.073546     -7.091592      3.579294
  H      -0.914082     -7.370373      5.349282
  H      -0.403007     -5.962211      4.388504
  H      -2.871727     -7.734804      3.973968
  H      -1.449446     -7.684927      2.891100
  H      -6.053083     -6.348349      2.110559
  H      -5.334141     -6.825914      3.662170
  H      -3.926929     -6.057819      1.077610
  H      -3.794868     -7.607066      1.944899
  H      -1.606796     -3.491503      0.823247
  H      -3.172504     -4.298939      0.593185
  H      -0.873232     -5.085855      2.465569
  H      -1.522297     -6.026305      1.082384
  C      -3.365790     -2.014276      2.117451
  C      -3.322363     -1.532166      0.769571
  C      -3.631477     -0.236757      0.410990
  C      -3.626261      0.079401     -1.049666
  O      -3.073674     -0.633286     -1.876630
  C      -4.028297      0.714578      1.409889
  C      -4.272964      2.139082      1.173179
  O      -4.061704      2.754603      0.133463
  C      -4.142031      0.259963      2.714242
  C      -3.844862     -1.063139      3.108786
  C      -4.085748     -1.372097      4.467132
  O      -3.991370     -2.511497      5.019661
  C      -6.214381     -3.961562      3.014958
  C      -6.670100     -3.129900      4.072691
  C      -7.770021     -2.286001      3.985394
  C      -8.028755     -1.496992      5.210705
  O      -8.832528     -0.586284      5.347079
  C      -8.530219     -2.233178      2.775791
  C      -9.748982     -1.422383      2.583444
  O     -10.375240     -1.394318      1.525527
  C      -8.084618     -3.024594      1.720354
  C      -6.951599     -3.853339      1.773169
  C      -6.537999     -4.353753      0.461545
  O      -5.489982     -4.925629      0.162835
  C      -1.985958     -5.491063      6.797718
  C      -0.793573     -5.902637      7.463790
  C      -0.563802     -5.642351      8.803111
  C       0.722153     -6.151207      9.376241
  O       1.691656     -6.416376      8.680839
  C      -1.557226     -4.989524      9.601674
  C      -1.370146     -4.586608     10.996987
  O      -0.317794     -4.617088     11.626791
  C      -2.770384     -4.675633      8.995902
  C      -3.006870     -4.894127      7.629987
  C      -4.323119     -4.740780      7.115032
  O      -4.642451     -4.832759      5.898867
  H      -3.066737     -2.204570     -0.047125
  H      -4.173772      0.994713     -1.349939
  H      -4.687432      2.667945      2.068865
  H      -4.473147      0.959841      3.487636
  H      -4.447615     -0.555076      5.111796
  H      -6.158084     -3.215483      5.028971
  H      -7.382056     -1.811643      6.070070
  H     -10.084353     -0.831893      3.459432
  H      -8.639695     -2.957931      0.779947
  H      -7.284009     -4.124279     -0.337550
  H       0.004637     -6.403027      6.916801
  H       0.735147     -6.310253     10.472886
  H      -2.309229     -4.217374     11.481362
  H      -3.567281     -4.229597      9.598865
  H      -5.145317     -4.602761      7.839833
  N      -1.446359     -3.484802      4.496420
  H      -0.777228     -3.706781      5.233986
  H      -1.182283     -2.615941      4.033651
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.783887389078
  N      -2.983632     -3.254000      2.413469
  C      -2.406526     -4.059877      1.332409
  C      -1.788500     -5.323861      1.891419
  N      -2.743133     -5.980307      2.831292
  C      -3.919927     -6.514163      2.064832
  C      -5.205336     -6.171834      2.790720
  N      -5.175291     -4.791344      3.267655
  Mo     -3.318212     -4.307855      4.237710
  N      -2.205484     -5.674188      5.477664
  C      -1.294121     -6.535993      4.733234
  C      -2.085288     -7.090730      3.575586
  H      -0.932227     -7.369622      5.352758
  H      -0.415955     -5.965888      4.384184
  H      -2.888480     -7.729296      3.968099
  H      -1.464194     -7.686652      2.887075
  H      -6.063680     -6.364686      2.132169
  H      -5.320880     -6.822572      3.679459
  H      -3.943314     -6.043987      1.080598
  H      -3.800081     -7.599867      1.935669
  H      -1.616528     -3.494128      0.813143
  H      -3.186376     -4.296994      0.588822
  H      -0.879571     -5.082511      2.455878
  H      -1.537165     -6.021485      1.074875
  C      -3.346896     -1.998732      2.109866
  C      -3.288309     -1.512541      0.763468
  C      -3.567323     -0.209169      0.409753
  C      -3.547307      0.115607     -1.048746
  O      -2.972305     -0.582392     -1.872241
  C      -3.951130      0.745202      1.411092
  C      -4.158992      2.175647      1.176735
  O      -3.900933      2.790463      0.147480
  C      -4.085956      0.286536      2.711531
  C      -3.817771     -1.044422      3.101362
  C      -4.074614     -1.357917      4.454294
  O      -3.995613     -2.501763      5.001677
  C      -6.240385     -3.975575      3.018763
  C      -6.688146     -3.128020      4.068056
  C      -7.808652     -2.311150      3.988161
  C      -8.068291     -1.518908      5.212151
  O      -8.889685     -0.625933      5.355947
  C      -8.594372     -2.297424      2.793335
  C      -9.830641     -1.512211      2.607525
  O     -10.485775     -1.530272      1.567038
  C      -8.149003     -3.094018      1.741832
  C      -6.996973     -3.896186      1.786483
  C      -6.584615     -4.394590      0.473811
  O      -5.519073     -4.926418      0.164962
  C      -1.991921     -5.483706      6.790725
  C      -0.792765     -5.885853      7.451633
  C      -0.561625     -5.631570      8.791232
  C       0.732023     -6.130284      9.357533
  O       1.709368     -6.358041      8.660811
  C      -1.558668     -4.994008      9.597523
  C      -1.369149     -4.600951     10.995094
  O      -0.309882     -4.611989     11.613342
  C      -2.774765     -4.684411      8.995852
  C      -3.012163     -4.895041      7.629028
  C      -4.328841     -4.735813      7.116742
  O      -4.646696     -4.812430      5.900427
  H      -3.042028     -2.187443     -0.054149
  H      -4.100154      1.027250     -1.350761
  H      -4.559041      2.715890      2.072103
  H      -4.408311      0.989454      3.485809
  H      -4.434790     -0.543461      5.102996
  H      -6.157420     -3.185740      5.016091
  H      -7.359367     -1.769112      6.043272
  H     -10.145167     -0.887816      3.467481
  H      -8.719013     -3.050365      0.809033
  H      -7.346083     -4.192817     -0.318353
  H       0.009887     -6.373071      6.899091
  H       0.745507     -6.310770     10.450952
  H      -2.306391     -4.234703     11.485190
  H      -3.573604     -4.248036      9.603292
  H      -5.152906     -4.607311      7.841357
  N      -1.448767     -3.472064      4.500597
  H      -0.799675     -3.678607      5.260420
  H      -1.193435     -2.594109      4.049612
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784007017422
  N      -2.975860     -3.243785      2.396007
  C      -2.408494     -4.060927      1.318689
  C      -1.793481     -5.322930      1.884369
  N      -2.748349     -5.972715      2.826698
  C      -3.929054     -6.501384      2.063271
  C      -5.209544     -6.160545      2.797316
  N      -5.186868     -4.775708      3.263004
  Mo     -3.317034     -4.286634      4.228554
  N      -2.218090     -5.663430      5.472901
  C      -1.306551     -6.528439      4.731849
  C      -2.097159     -7.083904      3.574224
  H      -0.947586     -7.359599      5.356308
  H      -0.427440     -5.959136      4.382738
  H      -2.903909     -7.718395      3.966223
  H      -1.477882     -7.684002      2.887725
  H      -6.072508     -6.366173      2.149186
  H      -5.311195     -6.804131      3.692942
  H      -3.957077     -6.027416      1.081185
  H      -3.810786     -7.586686      1.929003
  H      -1.615715     -3.504454      0.793604
  H      -3.191137     -4.298225      0.577744
  H      -0.882526     -5.082105      2.445720
  H      -1.546155     -6.024295      1.069397
  C      -3.312207     -1.981446      2.089448
  C      -3.234316     -1.495052      0.743376
  C      -3.478491     -0.184115      0.391193
  C      -3.438278      0.146825     -1.065457
  O      -2.852935     -0.547158     -1.884702
  C      -3.848821      0.776221      1.391745
  C      -4.015124      2.211448      1.154985
  O      -3.734596      2.815052      0.125058
  C      -4.006204      0.318793      2.689538
  C      -3.769692     -1.018605      3.078384
  C      -4.041140     -1.330082      4.427931
  O      -3.983135     -2.476227      4.974400
  C      -6.264428     -3.975605      3.025143
  C      -6.723824     -3.141807      4.081607
  C      -7.872800     -2.364564      4.020439
  C      -8.146011     -1.593289      5.255472
  O      -9.030498     -0.770771      5.437697
  C      -8.677359     -2.375827      2.837915
  C      -9.938919     -1.628296      2.669274
  O     -10.620121     -1.685216      1.646942
  C      -8.219087     -3.152587      1.777398
  C      -7.038868     -3.913164      1.802050
  C      -6.617391     -4.372662      0.478294
  O      -5.529698     -4.844387      0.150274
  C      -2.002589     -5.471674      6.785175
  C      -0.802881     -5.876103      7.444696
  C      -0.569689     -5.623383      8.783864
  C       0.724635     -6.123941      9.347984
  O       1.704147     -6.341074      8.651505
  C      -1.564428     -4.985294      9.592575
  C      -1.369422     -4.595622     10.990101
  O      -0.308815     -4.618297     11.605610
  C      -2.779563     -4.670452      8.992067
  C      -3.017806     -4.877250      7.624930
  C      -4.333119     -4.706000      7.112892
  O      -4.649826     -4.772034      5.896560
  H      -2.998352     -2.174984     -0.073056
  H      -3.998901      1.052204     -1.372765
  H      -4.422498      2.762776      2.040151
  H      -4.318246      1.027545      3.462701
  H      -4.395933     -0.512906      5.076075
  H      -6.183973     -3.189219      5.024324
  H      -7.420463     -1.828787      6.076746
  H     -10.251578     -1.000520      3.527448
  H      -8.800493     -3.121499      0.851118
  H      -7.400568     -4.206777     -0.301172
  H      -0.001199     -6.362634      6.889987
  H       0.732302     -6.326624     10.437714
  H      -2.305528     -4.237897     11.488529
  H      -3.576639     -4.232027      9.600391
  H      -5.157636     -4.576521      7.836976
  N      -1.444348     -3.465705      4.493196
  H      -0.803884     -3.673118      5.260064
  H      -1.186868     -2.587598      4.043579
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784208456290
  N      -2.977513     -3.241864      2.403064
  C      -2.405094     -4.053785      1.323231
  C      -1.790217     -5.317504      1.886367
  N      -2.746943     -5.968523      2.826112
  C      -3.926893     -6.498168      2.062373
  C      -5.207267     -6.162163      2.798237
  N      -5.186494     -4.778562      3.267127
  Mo     -3.317044     -4.288160      4.232044
  N      -2.217190     -5.664899      5.474324
  C      -1.300376     -6.521405      4.730137
  C      -2.091482     -7.078491      3.571875
  H      -0.938578     -7.354259      5.350945
  H      -0.422125     -5.949228      4.383860
  H      -2.893974     -7.718289      3.963634
  H      -1.469026     -7.675013      2.884992
  H      -6.069447     -6.369083      2.148999
  H      -5.308120     -6.808719      3.691771
  H      -3.957316     -6.022847      1.081156
  H      -3.807459     -7.583044      1.924579
  H      -1.612616     -3.494658      0.800503
  H      -3.185259     -4.289669      0.579843
  H      -0.881265     -5.075952      2.450543
  H      -1.538435     -6.016809      1.071035
  C      -3.317931     -1.979864      2.096816
  C      -3.239559     -1.492244      0.751586
  C      -3.490520     -0.182434      0.400114
  C      -3.449597      0.149089     -1.056074
  O      -2.860026     -0.542128     -1.874938
  C      -3.868308      0.774882      1.400441
  C      -4.041272      2.209033      1.162016
  O      -3.767854      2.811582      0.129421
  C      -4.024720      0.316642      2.698083
  C      -3.781105     -1.019806      3.085889
  C      -4.051476     -1.334424      4.435354
  O      -3.989260     -2.481773      4.979141
  C      -6.262042     -3.977553      3.024190
  C      -6.710860     -3.125607      4.070600
  C      -7.854985     -2.341847      4.003399
  C      -8.116820     -1.547866      5.226201
  O      -8.993845     -0.714925      5.397796
  C      -8.665915     -2.365404      2.825368
  C      -9.922617     -1.611035      2.651673
  O     -10.609724     -1.678025      1.633782
  C      -8.219365     -3.162086      1.774409
  C      -7.044564     -3.930407      1.805264
  C      -6.635043     -4.420145      0.488592
  O      -5.551476     -4.904686      0.164380
  C      -2.001746     -5.476261      6.787658
  C      -0.803149     -5.884400      7.446525
  C      -0.569319     -5.632725      8.786149
  C       0.723739     -6.136389      9.349536
  O       1.704505     -6.350909      8.653646
  C      -1.562971     -4.993206      9.594884
  C      -1.365989     -4.604554     10.992412
  O      -0.305318     -4.632882     11.607902
  C      -2.778102     -4.676536      8.995303
  C      -3.016597     -4.881943      7.627996
  C      -4.332152     -4.712338      7.115908
  O      -4.649132     -4.777557      5.899328
  H      -2.999429     -2.170465     -0.064847
  H      -4.017799      1.049734     -1.364016
  H      -4.456338      2.758432      2.044786
  H      -4.341870      1.022904      3.471439
  H      -4.409046     -0.518783      5.083794
  H      -6.163933     -3.159369      5.010010
  H      -7.381478     -1.766368      6.043517
  H     -10.224621     -0.966385      3.501217
  H      -8.807083     -3.143377      0.851722
  H      -7.414475     -4.246713     -0.292964
  H      -0.003259     -6.372836      6.891069
  H       0.730910     -6.338739     10.439404
  H      -2.301274     -4.245940     11.491695
  H      -3.574522     -4.237213      9.603826
  H      -5.155722     -4.584349      7.841288
  N      -1.450321     -3.468131      4.496128
  H      -0.798708     -3.689679      5.249288
  H      -1.188287     -2.593853      4.042169
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784206317326
  N      -2.978103     -3.238608      2.406169
  C      -2.404197     -4.048765      1.325356
  C      -1.790073     -5.313522      1.887400
  N      -2.747953     -5.964124      2.825423
  C      -3.928118     -6.492621      2.061830
  C      -5.207406     -6.162783      2.801044
  N      -5.190976     -4.779303      3.269530
  Mo     -3.319429     -4.285123      4.233896
  N      -2.217884     -5.663558      5.475100
  C      -1.301092     -6.519345      4.729832
  C      -2.092839     -7.074434      3.570307
  H      -0.943061     -7.354743      5.349522
  H      -0.419827     -5.950467      4.386402
  H      -2.894144     -7.716064      3.961164
  H      -1.469308     -7.669948      2.883365
  H      -6.069286     -6.374570      2.152964
  H      -5.304176     -6.809998      3.694553
  H      -3.961623     -6.013766      1.082328
  H      -3.807456     -7.576760      1.918395
  H      -1.611447     -3.489570      0.803182
  H      -3.183198     -4.283563      0.580528
  H      -0.881805     -5.072204      2.452698
  H      -1.536332     -6.011437      1.071477
  C      -3.317005     -1.975710      2.099690
  C      -3.235242     -1.487147      0.755065
  C      -3.486447     -0.177087      0.404467
  C      -3.444427      0.155049     -1.051321
  O      -2.839401     -0.525937     -1.867557
  C      -3.867284      0.778736      1.404952
  C      -4.038056      2.212805      1.164941
  O      -3.740152      2.816707      0.139857
  C      -4.026928      0.319933      2.701882
  C      -3.783811     -1.017016      3.088334
  C      -4.056304     -1.334085      4.436838
  O      -3.994890     -2.483093      4.977680
  C      -6.266804     -3.981008      3.023977
  C      -6.705338     -3.111153      4.060129
  C      -7.851702     -2.331083      3.991166
  C      -8.106158     -1.520819      5.204830
  O      -8.996631     -0.703040      5.379768
  C      -8.673978     -2.374470      2.821326
  C      -9.931913     -1.622878      2.646109
  O     -10.632520     -1.713209      1.639158
  C      -8.233865     -3.183688      1.776985
  C      -7.057058     -3.948382      1.809234
  C      -6.649071     -4.446781      0.495443
  O      -5.560572     -4.920649      0.171448
  C      -2.001518     -5.476560      6.788806
  C      -0.802206     -5.885692      7.446118
  C      -0.567178     -5.635309      8.785823
  C       0.726651     -6.139084      9.346891
  O       1.706097     -6.353578      8.649097
  C      -1.560580     -4.997356      9.596089
  C      -1.360962     -4.610774     10.993691
  O      -0.296673     -4.630286     11.603444
  C      -2.776597     -4.680794      8.998434
  C      -3.016013     -4.884319      7.631038
  C      -4.332288     -4.716017      7.119870
  O      -4.649705     -4.777072      5.903319
  H      -2.993751     -2.165262     -0.060908
  H      -4.021876      1.049290     -1.360734
  H      -4.438538      2.766380      2.051732
  H      -4.345997      1.025143      3.475338
  H      -4.414483     -0.519551      5.086160
  H      -6.148547     -3.127311      4.994392
  H      -7.360166     -1.722396      6.016899
  H     -10.224680     -0.961989      3.486314
  H      -8.827965     -3.177395      0.858239
  H      -7.430778     -4.281624     -0.285572
  H      -0.003446     -6.373437      6.888680
  H       0.729483     -6.359165     10.433362
  H      -2.293133     -4.243566     11.492383
  H      -3.572718     -4.242575      9.608079
  H      -5.155266     -4.592441      7.846710
  N      -1.456646     -3.466134      4.501085
  H      -0.797841     -3.698048      5.244424
  H      -1.189893     -2.596751      4.040958
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784289737461
  N      -2.975030     -3.234679      2.405176
  C      -2.401610     -4.045772      1.324838
  C      -1.790106     -5.311551      1.887372
  N      -2.749762     -5.959856      2.824038
  C      -3.930630     -6.485124      2.060141
  C      -5.208578     -6.159809      2.802572
  N      -5.196366     -4.775926      3.269517
  Mo     -3.320983     -4.279024      4.233307
  N      -2.220568     -5.661281      5.474849
  C      -1.306236     -6.520333      4.729940
  C      -2.098464     -7.071776      3.569047
  H      -0.954443     -7.358239      5.349896
  H      -0.420668     -5.957024      4.388880
  H      -2.901068     -7.712398      3.958695
  H      -1.475342     -7.668368      2.882538
  H      -6.070695     -6.376694      2.156625
  H      -5.300783     -6.806502      3.696960
  H      -3.966082     -6.002059      1.082648
  H      -3.809829     -7.568584      1.910973
  H      -1.607376     -3.488544      0.802879
  H      -3.180020     -4.279063      0.578816
  H      -0.881913     -5.071637      2.453400
  H      -1.536112     -6.009233      1.071299
  C      -3.307860     -1.969905      2.098079
  C      -3.220419     -1.480748      0.753884
  C      -3.465801     -0.169219      0.404202
  C      -3.420052      0.164572     -1.050936
  O      -2.805970     -0.510632     -1.865144
  C      -3.845400      0.786748      1.404831
  C      -4.005870      2.221642      1.163428
  O      -3.711309      2.819881      0.133998
  C      -4.011398      0.327883      2.700748
  C      -3.774494     -1.010530      3.086104
  C      -4.051091     -1.328623      4.433315
  O      -3.995024     -2.479346      4.971643
  C      -6.274556     -3.982181      3.024719
  C      -6.708955     -3.103826      4.055757
  C      -7.863082     -2.335214      3.990330
  C      -8.117083     -1.521472      5.201908
  O      -9.017785     -0.716307      5.382265
  C      -8.696173     -2.396335      2.828651
  C      -9.960595     -1.655375      2.656569
  O     -10.670580     -1.763219      1.657799
  C      -8.256389     -3.207882      1.785810
  C      -7.072066     -3.960641      1.814057
  C      -6.661172     -4.452273      0.498777
  O      -5.565737     -4.907403      0.171153
  C      -2.003218     -5.475049      6.788529
  C      -0.803387     -5.885645      7.444620
  C      -0.567352     -5.636755      8.784296
  C       0.726440     -6.142080      9.343976
  O       1.711835     -6.336798      8.648880
  C      -1.559944     -4.999320      9.595870
  C      -1.356924     -4.614358     10.993241
  O      -0.292112     -4.642390     11.601864
  C      -2.776427     -4.681895      8.999919
  C      -3.016707     -4.883356      7.632386
  C      -4.333246     -4.713602      7.121916
  O      -4.650765     -4.769687      5.905442
  H      -2.979649     -2.159754     -0.061488
  H      -4.008650      1.050667     -1.362852
  H      -4.423437      2.776623      2.041335
  H      -4.329453      1.033572      3.474137
  H      -4.408059     -0.514283      5.083389
  H      -6.144405     -3.106697      4.985489
  H      -7.346432     -1.690842      5.998241
  H     -10.244825     -0.978985      3.487214
  H      -8.856202     -3.211377      0.870783
  H      -7.450606     -4.305627     -0.278132
  H      -0.005832     -6.373204      6.885456
  H       0.729941     -6.362928     10.430353
  H      -2.289046     -4.254929     11.497525
  H      -3.571897     -4.243961      9.610592
  H      -5.155984     -4.593236      7.849630
  N      -1.459202     -3.463407      4.504806
  H      -0.797428     -3.701796      5.243107
  H      -1.188002     -2.597973      4.040150
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784304346683
  N      -2.970751     -3.232472      2.402867
  C      -2.396648     -4.044324      1.323630
  C      -1.788679     -5.311280      1.887142
  N      -2.750592     -5.956888      2.823207
  C      -3.931465     -6.479552      2.058140
  C      -5.209242     -6.153727      2.800955
  N      -5.196822     -4.770143      3.269300
  Mo     -3.319172     -4.274583      4.231636
  N      -2.222388     -5.659327      5.474380
  C      -1.309584     -6.520145      4.729730
  C      -2.102278     -7.070167      3.569004
  H      -0.958955     -7.358889      5.349335
  H      -0.423011     -5.958477      4.388455
  H      -2.906616     -7.708667      3.958676
  H      -1.480185     -7.668406      2.883008
  H      -6.072041     -6.370051      2.155550
  H      -5.301137     -6.800898      3.695030
  H      -3.965901     -5.994677      1.081546
  H      -3.811756     -7.562921      1.907306
  H      -1.600606     -3.488111      0.803362
  H      -3.174399     -4.275919      0.576356
  H      -0.880715     -5.073017      2.454420
  H      -1.535026     -6.010106      1.072026
  C      -3.300875     -1.967126      2.095054
  C      -3.211366     -1.478707      0.750780
  C      -3.453040     -0.166641      0.400471
  C      -3.405726      0.166794     -1.054633
  O      -2.790644     -0.508504     -1.867941
  C      -3.830420      0.790625      1.400355
  C      -3.986790      2.225573      1.157452
  O      -3.693197      2.820775      0.125961
  C      -3.997432      0.333080      2.696652
  C      -3.763948     -1.005719      3.082798
  C      -4.041562     -1.322361      4.429965
  O      -3.988924     -2.473493      4.968055
  C      -6.276838     -3.978242      3.026303
  C      -6.718445     -3.107654      4.060940
  C      -7.877897     -2.346752      3.997922
  C      -8.137983     -1.540306      5.213027
  O      -9.047772     -0.746617      5.398754
  C      -8.710174     -2.408637      2.835706
  C      -9.979177     -1.675264      2.665766
  O     -10.689850     -1.787116      1.667857
  C      -8.265395     -3.214697      1.790747
  C      -7.076168     -3.959860      1.816764
  C      -6.665011     -4.448868      0.500688
  O      -5.568383     -4.899979      0.171276
  C      -2.004450     -5.472666      6.787708
  C      -0.805922     -5.886680      7.444002
  C      -0.569161     -5.637639      8.783472
  C       0.722503     -6.147397      9.343956
  O       1.705300     -6.352012      8.648025
  C      -1.559537     -4.996152      9.594454
  C      -1.354483     -4.610280     10.991180
  O      -0.289421     -4.642252     11.599224
  C      -2.775061     -4.675166      8.998461
  C      -3.016248     -4.877251      7.631141
  C      -4.332303     -4.704007      7.120786
  O      -4.650200     -4.760580      5.904486
  H      -2.971475     -2.158428     -0.064245
  H      -3.991530      1.054656     -1.367082
  H      -4.405762      2.782595      2.033358
  H      -4.313516      1.040088      3.469645
  H      -4.397409     -0.507331      5.079722
  H      -6.156166     -3.111784      4.991742
  H      -7.364776     -1.705388      6.007801
  H     -10.268023     -1.003271      3.498366
  H      -8.865907     -3.220598      0.876189
  H      -7.456626     -4.306681     -0.274820
  H      -0.010099     -6.377633      6.885252
  H       0.722536     -6.375113     10.428937
  H      -2.284819     -4.246590     11.495659
  H      -3.568937     -4.234011      9.608897
  H      -5.154560     -4.580549      7.848529
  N      -1.454999     -3.462272      4.503434
  H      -0.793826     -3.699818      5.242628
  H      -1.182635     -2.596297      4.040343
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784298488253
  N      -2.965808     -3.230858      2.401419
  C      -2.389580     -4.042305      1.323056
  C      -1.785603     -5.310895      1.887010
  N      -2.750564     -5.954010      2.821604
  C      -3.931029     -6.473897      2.054573
  C      -5.208965     -6.149041      2.797661
  N      -5.196856     -4.766111      3.268217
  Mo     -3.317382     -4.271531      4.229935
  N      -2.224190     -5.659133      5.474200
  C      -1.313012     -6.521487      4.729660
  C      -2.105765     -7.069053      3.568089
  H      -0.964556     -7.362029      5.348235
  H      -0.424570     -5.962054      4.389450
  H      -2.912075     -7.705637      3.956916
  H      -1.484290     -7.668627      2.882693
  H      -6.072082     -6.365038      2.152497
  H      -5.300457     -6.797301      3.691016
  H      -3.964496     -5.986203      1.079380
  H      -3.811885     -7.556957      1.900833
  H      -1.591588     -3.486247      0.805648
  H      -3.165878     -4.271838      0.573537
  H      -0.878286     -5.074587      2.456316
  H      -1.531672     -6.010537      1.072770
  C      -3.295445     -1.965421      2.092715
  C      -3.204171     -1.477657      0.748394
  C      -3.445218     -0.165658      0.397121
  C      -3.396857      0.166978     -1.058093
  O      -2.783146     -0.510319     -1.870759
  C      -3.823068      0.792130      1.396021
  C      -3.978690      2.226741      1.151377
  O      -3.676704      2.821169      0.121801
  C      -3.990586      0.335666      2.692695
  C      -3.757945     -1.003010      3.079752
  C      -4.036970     -1.318849      4.426667
  O      -3.985912     -2.470445      4.964194
  C      -6.278117     -3.975444      3.027001
  C      -6.722472     -3.108793      4.063818
  C      -7.885807     -2.353489      4.003751
  C      -8.148137     -1.551247      5.221109
  O      -9.069434     -0.772865      5.415032
  C      -8.719620     -2.416974      2.842708
  C      -9.991804     -1.688740      2.675513
  O     -10.703127     -1.802185      1.678145
  C      -8.272570     -3.219337      1.795813
  C      -7.079754     -3.958958      1.818895
  C      -6.669032     -4.444341      0.501403
  O      -5.571215     -4.890631      0.169082
  C      -2.006181     -5.472444      6.787266
  C      -0.809250     -5.890231      7.444112
  C      -0.572178     -5.641056      8.783435
  C       0.716506     -6.156486      9.345507
  O       1.703556     -6.352669      8.653137
  C      -1.560369     -4.995020      9.593351
  C      -1.353033     -4.607864     10.989259
  O      -0.287469     -4.643503     11.596331
  C      -2.774794     -4.670437      8.997114
  C      -3.016579     -4.873285      7.629963
  C      -4.332017     -4.696842      7.119335
  O      -4.650135     -4.754199      5.903170
  H      -2.963119     -2.157629     -0.066072
  H      -3.987472      1.051013     -1.372530
  H      -4.390988      2.786484      2.028681
  H      -4.306611      1.043321      3.465136
  H      -4.393009     -0.503743      5.076140
  H      -6.159777     -3.112126      4.994261
  H      -7.374313     -1.715819      6.015422
  H     -10.280956     -1.016560      3.507841
  H      -8.874443     -3.226867      0.882163
  H      -7.463492     -4.306751     -0.272031
  H      -0.015313     -6.385035      6.886011
  H       0.717345     -6.375695     10.432270
  H      -2.281350     -4.239465     11.493997
  H      -3.567101     -4.225784      9.607078
  H      -5.153852     -4.570378      7.847071
  N      -1.451573     -3.462102      4.504137
  H      -0.790405     -3.699289      5.243542
  H      -1.177738     -2.595439      4.043057
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784324962464
  N      -2.965342     -3.231443      2.403020
  C      -2.387495     -4.041625      1.324449
  C      -1.783644     -5.310462      1.887981
  N      -2.749323     -5.953827      2.821631
  C      -3.929342     -6.473689      2.053813
  C      -5.207560     -6.151117      2.797000
  N      -5.196601     -4.768508      3.268119
  Mo     -3.317651     -4.272743      4.230639
  N      -2.223563     -5.660339      5.475334
  C      -1.312740     -6.522787      4.730740
  C      -2.105132     -7.069204      3.568063
  H      -0.965887     -7.364398      5.348812
  H      -0.423034     -5.964488      4.392028
  H      -2.911656     -7.706047      3.955959
  H      -1.483205     -7.668486      2.882800
  H      -6.070129     -6.367981      2.151595
  H      -5.298548     -6.799947      3.690021
  H      -3.963264     -5.984688      1.079252
  H      -3.809321     -7.556424      1.898373
  H      -1.589482     -3.484588      0.808160
  H      -3.162825     -4.271041      0.573817
  H      -0.876771     -5.074252      2.457981
  H      -1.528959     -6.009717      1.073640
  C      -3.297533     -1.966590      2.093887
  C      -3.206609     -1.478952      0.749523
  C      -3.451427     -0.167752      0.397701
  C      -3.403946      0.164238     -1.057703
  O      -2.784379     -0.509029     -1.869291
  C      -3.832292      0.789257      1.396214
  C      -3.991068      2.223440      1.150892
  O      -3.691470      2.817745      0.120535
  C      -3.999628      0.332687      2.692848
  C      -3.763827     -1.005343      3.080209
  C      -4.043132     -1.321857      4.426936
  O      -3.989853     -2.473469      4.964184
  C      -6.277256     -3.977463      3.026567
  C      -6.716263     -3.105265      4.060988
  C      -7.878164     -2.347829      4.001106
  C      -8.136991     -1.542096      5.216936
  O      -9.055941     -0.760767      5.410064
  C      -8.714548     -2.413025      2.841966
  C      -9.985016     -1.681852      2.674737
  O     -10.698934     -1.797250      1.679439
  C      -8.270227     -3.217680      1.795582
  C      -7.078799     -3.959496      1.818394
  C      -6.667168     -4.442435      0.500244
  O      -5.568096     -4.885110      0.167228
  C      -2.005892     -5.473782      6.788419
  C      -0.808943     -5.891384      7.445478
  C      -0.571989     -5.641701      8.784700
  C       0.716834     -6.156581      9.346892
  O       1.701919     -6.358522      8.653382
  C      -1.560415     -4.995567      9.594331
  C      -1.352783     -4.607683     10.989971
  O      -0.286806     -4.642103     11.596434
  C      -2.774956     -4.671622      8.998054
  C      -3.016620     -4.874919      7.630948
  C      -4.332158     -4.699513      7.120182
  O      -4.650384     -4.757245      5.904087
  H      -2.963197     -2.158548     -0.064537
  H      -3.996694      1.046636     -1.372592
  H      -4.408389      2.782199      2.026425
  H      -4.317942      1.039636      3.464977
  H      -4.400585     -0.507413      5.076430
  H      -6.150412     -3.105419      4.989749
  H      -7.358266     -1.700877      6.007616
  H     -10.271459     -1.007175      3.505963
  H      -8.872387     -3.224273      0.882138
  H      -7.461550     -4.304537     -0.273208
  H      -0.015061     -6.386191      6.887377
  H       0.714965     -6.383842     10.431986
  H      -2.280970     -4.239204     11.494848
  H      -3.567381     -4.226966      9.607847
  H      -5.153925     -4.573563      7.848116
  N      -1.453204     -3.462426      4.507341
  H      -0.790904     -3.700549      5.245420
  H      -1.178905     -2.596126      4.045838
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784330315471
  N      -2.963815     -3.231380      2.403962
  C      -2.383768     -4.040586      1.325837
  C      -1.781841     -5.310197      1.889552
  N      -2.749487     -5.952702      2.821667
  C      -3.929248     -6.470718      2.052084
  C      -5.207727     -6.149955      2.795539
  N      -5.197361     -4.768045      3.268800
  Mo     -3.317923     -4.272541      4.230937
  N      -2.224187     -5.661426      5.476136
  C      -1.315061     -6.525237      4.731383
  C      -2.107812     -7.069535      3.568073
  H      -0.970274     -7.368082      5.349008
  H      -0.423772     -5.968868      4.393566
  H      -2.915742     -7.705047      3.955208
  H      -1.486574     -7.669615      2.882889
  H      -6.070016     -6.366201      2.149590
  H      -5.298791     -6.800237      3.687512
  H      -3.962921     -5.979207      1.078765
  H      -3.809075     -7.553058      1.893948
  H      -1.584512     -3.483034      0.812030
  H      -3.157377     -4.268885      0.573129
  H      -0.875514     -5.075202      2.460911
  H      -1.526838     -6.009566      1.075418
  C      -3.296982     -1.966710      2.094359
  C      -3.205685     -1.479297      0.749954
  C      -3.451878     -0.168459      0.397561
  C      -3.404431      0.163001     -1.058011
  O      -2.783303     -0.509405     -1.869108
  C      -3.833989      0.788478      1.395663
  C      -3.993830      2.222466      1.149748
  O      -3.695770      2.816239      0.118640
  C      -4.001259      0.332164      2.692369
  C      -3.764428     -1.005563      3.080153
  C      -4.043430     -1.321853      4.426946
  O      -3.989697     -2.473500      4.964077
  C      -6.278112     -3.977168      3.027421
  C      -6.717884     -3.105254      4.061766
  C      -7.880126     -2.348396      4.001269
  C      -8.140901     -1.544132      5.217689
  O      -9.061653     -0.765065      5.411295
  C      -8.715505     -2.413155      2.841352
  C      -9.985679     -1.681754      2.673055
  O     -10.698810     -1.797073      1.677179
  C      -8.269913     -3.216914      1.794820
  C      -7.078437     -3.958575      1.818495
  C      -6.664889     -4.440547      0.500604
  O      -5.565295     -4.883007      0.169056
  C      -2.005906     -5.474653      6.788910
  C      -0.809282     -5.893808      7.445722
  C      -0.571261     -5.643270      8.784526
  C       0.716891     -6.159913      9.346658
  O       1.701661     -6.363198      8.653123
  C      -1.558292     -4.994784      9.594068
  C      -1.348710     -4.605648     10.989024
  O      -0.281670     -4.639199     11.593690
  C      -2.772717     -4.669659      8.998280
  C      -3.015473     -4.873839      7.631486
  C      -4.331152     -4.697660      7.121395
  O      -4.650520     -4.756596      5.905686
  H      -2.961020     -2.158807     -0.063791
  H      -3.998204      1.044508     -1.373406
  H      -4.413760      2.781078      2.024113
  H      -4.320194      1.039100      3.464252
  H      -4.400887     -0.507497      5.076526
  H      -6.152738     -3.105249      4.990932
  H      -7.360694     -1.699976      6.007487
  H     -10.272948     -1.007272      3.504144
  H      -8.870971     -3.222906      0.880644
  H      -7.458006     -4.302082     -0.274040
  H      -0.016656     -6.390458      6.887486
  H       0.714393     -6.388400     10.431497
  H      -2.275451     -4.233955     11.494175
  H      -3.564119     -4.223330      9.608179
  H      -5.152145     -4.570009      7.849954
  N      -1.453272     -3.463217      4.509602
  H      -0.789906     -3.702205      5.246493
  H      -1.177975     -2.597252      4.047913
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784331362342
  N      -2.958275     -3.230802      2.405326
  C      -2.371559     -4.037481      1.328839
  C      -1.775370     -5.309234      1.893436
  N      -2.748951     -5.949000      2.821158
  C      -3.927537     -6.461905      2.046201
  C      -5.206957     -6.146026      2.789898
  N      -5.198174     -4.766116      3.269280
  Mo     -3.317577     -4.271047      4.230653
  N      -2.226568     -5.663751      5.477963
  C      -1.321297     -6.530803      4.733161
  C      -2.114512     -7.069789      3.567928
  H      -0.981345     -7.376609      5.349604
  H      -0.426309     -5.978727      4.397813
  H      -2.926586     -7.701416      3.952745
  H      -1.494957     -7.672219      2.883315
  H      -6.068570     -6.360400      2.142465
  H      -5.298240     -6.800252      3.678994
  H      -3.960050     -5.963268      1.076504
  H      -3.806795     -7.543100      1.880631
  H      -1.568628     -3.478445      0.822406
  H      -3.140056     -4.262678      0.570051
  H      -0.870767     -5.077594      2.468847
  H      -1.519387     -6.009238      1.080189
  C      -3.294456     -1.966995      2.093677
  C      -3.201030     -1.480816      0.749093
  C      -3.451108     -0.171292      0.394204
  C      -3.402020      0.157914     -1.061876
  O      -2.775698     -0.512659     -1.870464
  C      -3.838404      0.785732      1.390178
  C      -4.002145      2.218894      1.141776
  O      -3.701807      2.812001      0.110954
  C      -4.006470      0.330673      2.687191
  C      -3.766415     -1.005872      3.077096
  C      -4.045766     -1.321201      4.423893
  O      -3.989960     -2.472729      4.961193
  C      -6.279597     -3.975725      3.029640
  C      -6.721247     -3.106635      4.065578
  C      -7.885377     -2.352575      4.006110
  C      -8.150576     -1.554391      5.225661
  O      -9.077020     -0.783143      5.423235
  C      -8.719537     -2.415602      2.845164
  C      -9.990057     -1.684924      2.676665
  O     -10.701492     -1.798498      1.679359
  C      -8.270954     -3.215050      1.796616
  C      -7.078314     -3.954796      1.819806
  C      -6.661434     -4.431761      0.501133
  O      -5.560374     -4.871108      0.170372
  C      -2.007006     -5.476009      6.789945
  C      -0.811780     -5.899776      7.446722
  C      -0.571355     -5.646715      8.784438
  C       0.714439     -6.168444      9.347281
  O       1.698184     -6.377312      8.654041
  C      -1.554469     -4.991058      9.593099
  C      -1.339598     -4.598064     10.986016
  O      -0.272047     -4.640434     11.589312
  C      -2.768115     -4.662161      8.998047
  C      -3.013339     -4.868927      7.632037
  C      -4.328988     -4.689656      7.123192
  O      -4.650995     -4.752441      5.908452
  H      -2.951629     -2.160199     -0.063301
  H      -3.998535      1.036565     -1.379969
  H      -4.424111      2.778145      2.014711
  H      -4.328453      1.037754      3.457670
  H      -4.404792     -0.507303      5.073106
  H      -6.156862     -3.107081      4.995174
  H      -7.365403     -1.702884      6.011925
  H     -10.278342     -1.010979      3.507798
  H      -8.870298     -3.218875      0.881304
  H      -7.452928     -4.291763     -0.274886
  H      -0.022481     -6.401949      6.888736
  H       0.709290     -6.400683     10.431349
  H      -2.264451     -4.227010     11.494998
  H      -3.556689     -4.210589      9.607753
  H      -5.148063     -4.556156      7.852987
  N      -1.452212     -3.464680      4.515642
  H      -0.787203     -3.705137      5.250727
  H      -1.174543     -2.598678      4.055057
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784341310395
  N      -2.954617     -3.230514      2.405257
  C      -2.364352     -4.036086      1.329754
  C      -1.771204     -5.308975      1.894850
  N      -2.747982     -5.947427      2.820248
  C      -3.925636     -6.457824      2.042255
  C      -5.205696     -6.143987      2.785518
  N      -5.197343     -4.765113      3.268036
  Mo     -3.316643     -4.270357      4.229710
  N      -2.228650     -5.665333      5.478281
  C      -1.324252     -6.533305      4.733761
  C      -2.117164     -7.070148      3.567343
  H      -0.985744     -7.380060      5.349723
  H      -0.428218     -5.982090      4.399663
  H      -2.931399     -7.699887      3.950722
  H      -1.498173     -7.673664      2.883200
  H      -6.067000     -6.357046      2.137218
  H      -5.297362     -6.800068      3.673201
  H      -3.957073     -5.955705      1.074392
  H      -3.804585     -7.538466      1.873261
  H      -1.559419     -3.476343      0.827268
  H      -3.130153     -4.259658      0.567773
  H      -0.867560     -5.079042      2.472401
  H      -1.514736     -6.009312      1.082052
  C      -3.292208     -1.967299      2.092258
  C      -3.196407     -1.481834      0.747691
  C      -3.448176     -0.173073      0.391171
  C      -3.395970      0.155052     -1.064994
  O      -2.767157     -0.515593     -1.871586
  C      -3.839750      0.783947      1.385421
  C      -4.005889      2.216583      1.135559
  O      -3.706823      2.809055      0.104010
  C      -4.009655      0.329539      2.682431
  C      -3.767790     -1.006239      3.073877
  C      -4.048675     -1.321190      4.420372
  O      -3.991096     -2.472522      4.958059
  C      -6.279143     -3.974545      3.030285
  C      -6.721052     -3.108486      4.068638
  C      -7.886300     -2.355904      4.011971
  C      -8.152224     -1.562098      5.234248
  O      -9.082399     -0.796617      5.436667
  C      -8.721058     -2.416869      2.851342
  C      -9.992189     -1.686718      2.685072
  O     -10.704742     -1.799757      1.688500
  C      -8.271905     -3.212768      1.800348
  C      -7.078317     -3.951113      1.820835
  C      -6.661540     -4.423389      0.500389
  O      -5.560018     -4.859765      0.167264
  C      -2.008924     -5.477104      6.790056
  C      -0.814777     -5.903322      7.447342
  C      -0.573801     -5.649391      8.784733
  C       0.710333     -6.174257      9.348467
  O       1.695116     -6.382530      8.656551
  C      -1.555247     -4.990308      9.592658
  C      -1.338655     -4.596197     10.984912
  O      -0.269434     -4.634925     11.585538
  C      -2.768019     -4.658911      8.997289
  C      -3.013794     -4.866681      7.631515
  C      -4.329034     -4.685001      7.122665
  O      -4.651664     -4.749575      5.908215
  H      -2.943426     -2.161009     -0.063774
  H      -3.993378      1.032294     -1.385366
  H      -4.432906      2.775382      2.006319
  H      -4.334608      1.036592      3.451690
  H      -4.410102     -0.507879      5.068952
  H      -6.156011     -3.110497      4.997873
  H      -7.366306     -1.711581      6.019575
  H     -10.280987     -1.015355      3.518102
  H      -8.871419     -3.214425      0.885144
  H      -7.453766     -4.282146     -0.274661
  H      -0.026817     -6.408261      6.889957
  H       0.704204     -6.405737     10.432713
  H      -2.260892     -4.216766     11.492423
  H      -3.555399     -4.204624      9.606528
  H      -5.147490     -4.547990      7.852546
  N      -1.450904     -3.465613      4.518761
  H      -0.786477     -3.706447      5.254300
  H      -1.172476     -2.598679      4.060285
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784344945028
  N      -2.955415     -3.230915      2.405280
  C      -2.364160     -4.036496      1.330247
  C      -1.771284     -5.309422      1.895600
  N      -2.748385     -5.948019      2.820622
  C      -3.925879     -6.458237      2.042183
  C      -5.206012     -6.144671      2.785317
  N      -5.197515     -4.765986      3.268384
  Mo     -3.317385     -4.270760      4.229827
  N      -2.229637     -5.665778      5.478123
  C      -1.324989     -6.533969      4.733855
  C      -2.117976     -7.070975      3.567632
  H      -0.986141     -7.380121      5.350365
  H      -0.429396     -5.982286      4.399387
  H      -2.932468     -7.700370      3.951028
  H      -1.499268     -7.674753      2.883467
  H      -6.067129     -6.357076      2.136574
  H      -5.298049     -6.801114      3.672668
  H      -3.957218     -5.955722      1.074541
  H      -3.804581     -7.538803      1.872894
  H      -1.558639     -3.476792      0.828635
  H      -3.129133     -4.259866      0.567443
  H      -0.867739     -5.079672      2.473308
  H      -1.514837     -6.009602      1.082630
  C      -3.292754     -1.967727      2.091873
  C      -3.195374     -1.482098      0.747439
  C      -3.447105     -0.173402      0.390631
  C      -3.392376      0.155015     -1.065345
  O      -2.763898     -0.516645     -1.871387
  C      -3.840793      0.783397      1.384331
  C      -4.008029      2.215968      1.134654
  O      -3.708141      2.809425      0.103935
  C      -4.012169      0.328784      2.681064
  C      -3.769911     -1.006797      3.072870
  C      -4.051461     -1.321740      4.419219
  O      -3.992683     -2.472709      4.957535
  C      -6.279252     -3.975050      3.030862
  C      -6.722025     -3.110680      4.070232
  C      -7.886633     -2.357133      4.013450
  C      -8.153342     -1.564788      5.236484
  O      -9.082585     -0.798110      5.438603
  C      -8.719986     -2.415751      2.851722
  C      -9.990504     -1.684476      2.685290
  O     -10.701419     -1.794296      1.687227
  C      -8.270355     -3.210476      1.800081
  C      -7.077312     -3.949693      1.820710
  C      -6.659802     -4.420847      0.500051
  O      -5.558668     -4.858564      0.167503
  C      -2.009274     -5.477057      6.789833
  C      -0.814742     -5.902893      7.446700
  C      -0.573174     -5.648742      8.783962
  C       0.711505     -6.173033      9.347013
  O       1.696280     -6.380201      8.654765
  C      -1.554363     -4.989842      9.592350
  C      -1.337465     -4.595926     10.984619
  O      -0.268012     -4.634079     11.584853
  C      -2.767349     -4.658575      8.997347
  C      -3.013605     -4.866445      7.631689
  C      -4.329051     -4.684557      7.123428
  O      -4.652155     -4.749414      5.909121
  H      -2.941062     -2.161033     -0.063797
  H      -3.988288      1.033063     -1.386309
  H      -4.435702      2.773998      2.005619
  H      -4.338743      1.035595      3.449864
  H      -4.414377     -0.508710      5.067333
  H      -6.157949     -3.114944      5.000045
  H      -7.370010     -1.718366      6.023617
  H     -10.279090     -1.013478      3.518723
  H      -8.869050     -3.210439      0.884334
  H      -7.451202     -4.277595     -0.275481
  H      -0.026796     -6.407621      6.889106
  H       0.706176     -6.403838     10.431416
  H      -2.259575     -4.216338     11.492256
  H      -3.554586     -4.204330      9.606808
  H      -5.147181     -4.546994      7.853571
  N      -1.451980     -3.465581      4.519354
  H      -0.787891     -3.707274      5.254828
  H      -1.173982     -2.598501      4.061013
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784346232885
  N      -2.955095     -3.232058      2.405585
  C      -2.355992     -4.036612      1.333765
  C      -1.767868     -5.311019      1.900772
  N      -2.749873     -5.948416      2.821520
  C      -3.925828     -6.454614      2.037944
  C      -5.206899     -6.144572      2.780266
  N      -5.198378     -4.768015      3.269556
  Mo     -3.320178     -4.271086      4.229766
  N      -2.235905     -5.668624      5.478075
  C      -1.332126     -6.539813      4.735209
  C      -2.125462     -7.074531      3.568498
  H      -0.995004     -7.385078      5.353567
  H      -0.436083     -5.988862      4.400791
  H      -2.943335     -7.700361      3.950532
  H      -1.508706     -7.680741      2.884742
  H      -6.066718     -6.352740      2.128455
  H      -5.301156     -6.804921      3.664375
  H      -3.955578     -5.946434      1.073304
  H      -3.803481     -7.534207      1.863208
  H      -1.545798     -3.476694      0.839869
  H      -3.114654     -4.257276      0.564159
  H      -0.865793     -5.083989      2.481553
  H      -1.510771     -6.010808      1.087582
  C      -3.292287     -1.969448      2.088991
  C      -3.185694     -1.483931      0.745182
  C      -3.439172     -0.176322      0.385392
  C      -3.371400      0.151809     -1.069948
  O      -2.738830     -0.522030     -1.871102
  C      -3.845735      0.779607      1.375001
  C      -4.019693      2.211377      1.124461
  O      -3.715019      2.808580      0.097417
  C      -4.025011      0.324951      2.670618
  C      -3.779444     -1.009027      3.065520
  C      -4.065149     -1.323341      4.411032
  O      -4.000118     -2.472611      4.952326
  C      -6.280206     -3.975606      3.034471
  C      -6.727399     -3.120652      4.079603
  C      -7.890709     -2.365032      4.024073
  C      -8.162344     -1.582647      5.252368
  O      -9.089758     -0.814118      5.455699
  C      -8.718236     -2.412633      2.857764
  C      -9.986714     -1.677407      2.691652
  O     -10.697129     -1.782984      1.692912
  C      -8.265401     -3.199539      1.801756
  C      -7.073503     -3.940603      1.821453
  C      -6.651810     -4.403162      0.498906
  O      -5.551222     -4.843020      0.167757
  C      -2.012186     -5.477361      6.789172
  C      -0.816852     -5.904072      7.444316
  C      -0.571671     -5.647956      8.780557
  C       0.713872     -6.172811      9.341155
  O       1.699111     -6.375360      8.648288
  C      -1.549715     -4.986172      9.590391
  C      -1.328890     -4.591448     10.981755
  O      -0.258280     -4.632143     11.579750
  C      -2.763100     -4.653264      8.997243
  C      -3.012543     -4.862712      7.632446
  C      -4.328725     -4.677949      7.127153
  O      -4.654823     -4.745338      5.913873
  H      -2.922196     -2.161810     -0.063943
  H      -3.960575      1.032731     -1.395397
  H      -4.453526      2.766133      1.994585
  H      -4.360965      1.030796      3.436265
  H      -4.436249     -0.511851      5.056446
  H      -6.167121     -3.134940      5.011618
  H      -7.385902     -1.748594      6.043846
  H     -10.280410     -1.017567      3.532266
  H      -8.860429     -3.191136      0.883645
  H      -7.439690     -4.250796     -0.278491
  H      -0.030649     -6.410735      6.886049
  H       0.711043     -6.400865     10.426208
  H      -2.249338     -4.210882     11.491652
  H      -3.548259     -4.196412      9.607452
  H      -5.144600     -4.535353      7.858902
  N      -1.456001     -3.465669      4.525337
  H      -0.792888     -3.712163      5.259799
  H      -1.178279     -2.597996      4.068289
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784360163067
  N      -2.950250     -3.231865      2.406351
  C      -2.342254     -4.034285      1.337734
  C      -1.760935     -5.311092      1.906127
  N      -2.749807     -5.945834      2.821204
  C      -3.923740     -6.446081      2.030940
  C      -5.206184     -6.141184      2.772509
  N      -5.198698     -4.767485      3.270054
  Mo     -3.320928     -4.269640      4.229308
  N      -2.241216     -5.671250      5.479049
  C      -1.340198     -6.546309      4.737248
  C      -2.133580     -7.076141      3.568521
  H      -1.007923     -7.393348      5.355775
  H      -0.440976     -5.999125      4.405060
  H      -2.955877     -7.697743      3.947968
  H      -1.518571     -7.685027      2.885586
  H      -6.064679     -6.345520      2.117675
  H      -5.302211     -6.806628      3.652565
  H      -3.951313     -5.930002      1.070495
  H      -3.800623     -7.524284      1.848076
  H      -1.527104     -3.473546      0.852943
  H      -3.094060     -4.251326      0.560487
  H      -0.861064     -5.087752      2.491638
  H      -1.502287     -6.010926      1.093474
  C      -3.289048     -1.970249      2.086328
  C      -3.174812     -1.485682      0.742949
  C      -3.432206     -0.179772      0.379449
  C      -3.354856      0.146505     -1.075734
  O      -2.716184     -0.527813     -1.871715
  C      -3.850674      0.775522      1.364751
  C      -4.031309      2.206122      1.111689
  O      -3.724655      2.804468      0.085938
  C      -4.035793      0.321772      2.659879
  C      -3.785862     -1.010301      3.058306
  C      -4.075331     -1.323694      4.403085
  O      -4.005264     -2.471912      4.946210
  C      -6.281234     -3.974693      3.038162
  C      -6.731513     -3.127288      4.088034
  C      -7.896085     -2.373347      4.035412
  C      -8.171957     -1.600525      5.268811
  O      -9.103233     -0.838039      5.477205
  C      -8.721389     -2.414743      2.867256
  C      -9.990312     -1.679758      2.703164
  O     -10.695330     -1.774856      1.699580
  C      -8.265307     -3.193807      1.806853
  C      -7.072285     -3.933109      1.823956
  C      -6.647232     -4.386263      0.499143
  O      -5.545446     -4.822423      0.167201
  C      -2.015028     -5.478220      6.789432
  C      -0.820304     -5.908375      7.443768
  C      -0.571937     -5.650008      8.778909
  C       0.712322     -6.178757      9.338750
  O       1.696245     -6.385062      8.645190
  C      -1.545936     -4.982380      9.588840
  C      -1.320019     -4.585274     10.978571
  O      -0.247685     -4.628778     11.573353
  C      -2.758915     -4.646011      8.996988
  C      -3.011401     -4.857736      7.633097
  C      -4.327807     -4.669319      7.129876
  O      -4.656596     -4.739585      5.917642
  H      -2.901768     -2.162775     -0.063638
  H      -3.943368      1.025837     -1.406502
  H      -4.474458      2.758710      1.978521
  H      -4.379948      1.027014      3.422427
  H      -4.453226     -0.513571      5.046210
  H      -6.172546     -3.146935      5.020759
  H      -7.395342     -1.768711      6.059646
  H     -10.282033     -1.018865      3.543611
  H      -8.858541     -3.180033      0.887647
  H      -7.433734     -4.229325     -0.278738
  H      -0.037045     -6.419439      6.885411
  H       0.707798     -6.411361     10.422872
  H      -2.237251     -4.199284     11.490101
  H      -3.541234     -4.184484      9.607326
  H      -5.141481     -4.521144      7.863061
  N      -1.457344     -3.465632      4.533115
  H      -0.794081     -3.715696      5.266193
  H      -1.178041     -2.597478      4.077890
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784367769605
  N      -2.946222     -3.231772      2.407174
  C      -2.331497     -4.032551      1.341133
  C      -1.755898     -5.311465      1.910427
  N      -2.750144     -5.944003      2.820986
  C      -3.922717     -6.439516      2.025999
  C      -5.206265     -6.138007      2.766869
  N      -5.199240     -4.766645      3.271043
  Mo     -3.321472     -4.268546      4.229380
  N      -2.244798     -5.673066      5.480149
  C      -1.346693     -6.551682      4.739194
  C      -2.140147     -7.077314      3.568725
  H      -1.019612     -7.400918      5.357581
  H      -0.443833     -6.009087      4.409223
  H      -2.965581     -7.695950      3.946229
  H      -1.526237     -7.688138      2.886529
  H      -6.063661     -6.339310      2.109658
  H      -5.304075     -6.807495      3.643662
  H      -3.948423     -5.918017      1.068447
  H      -3.799614     -7.516761      1.837295
  H      -1.512638     -3.471434      0.863062
  H      -3.078312     -4.246721      0.558290
  H      -0.857874     -5.091009      2.499899
  H      -1.495510     -6.011273      1.098329
  C      -3.286425     -1.970916      2.084620
  C      -3.167072     -1.487056      0.741535
  C      -3.428243     -0.182556      0.375277
  C      -3.344914      0.142332     -1.079871
  O      -2.701014     -0.531447     -1.872155
  C      -3.855253      0.772077      1.357455
  C      -4.041399      2.201638      1.102192
  O      -3.734187      2.800340      0.076818
  C      -4.043729      0.319165      2.652429
  C      -3.790094     -1.011411      3.053428
  C      -4.082104     -1.323981      4.397736
  O      -4.008713     -2.471457      4.942116
  C      -6.282092     -3.973459      3.041120
  C      -6.734741     -3.130946      4.093848
  C      -7.900231     -2.378239      4.042543
  C      -8.179412     -1.611728      5.279119
  O      -9.113150     -0.852891      5.489974
  C      -8.723536     -2.415371      2.872800
  C      -9.992829     -1.680888      2.709576
  O     -10.695884     -1.772451      1.704257
  C      -8.264508     -3.188833      1.809521
  C      -7.070648     -3.926807      1.825553
  C      -6.641808     -4.372416      0.499386
  O      -5.538357     -4.804556      0.167682
  C      -2.016658     -5.479044      6.789971
  C      -0.822354     -5.911877      7.443439
  C      -0.571436     -5.651960      8.777750
  C       0.711748     -6.183954      9.336930
  O       1.694524     -6.393314      8.642667
  C      -1.542278     -4.979896      9.587779
  C      -1.312317     -4.580747     10.976180
  O      -0.238805     -4.627073     11.568696
  C      -2.755204     -4.641151      8.997240
  C      -3.010245     -4.854618      7.634086
  C      -4.326938     -4.664055      7.132468
  O      -4.657540     -4.735652      5.920970
  H      -2.886789     -2.163522     -0.063058
  H      -3.932950      1.020596     -1.414182
  H      -4.491487      2.752776      1.966374
  H      -4.393504      1.023949      3.412837
  H      -4.464493     -0.514582      5.039059
  H      -6.177020     -3.153737      5.027265
  H      -7.402131     -1.779854      6.069287
  H     -10.286218     -1.023039      3.551799
  H      -8.855864     -3.171234      0.889177
  H      -7.426863     -4.213046     -0.279458
  H      -0.041520     -6.426322      6.884808
  H       0.706417     -6.418933     10.420548
  H      -2.227090     -4.190709     11.488985
  H      -3.535299     -4.176221      9.607845
  H      -5.139076     -4.513092      7.866871
  N      -1.458382     -3.465349      4.538921
  H      -0.794410     -3.717789      5.270585
  H      -1.177517     -2.596976      4.084947
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784395242257
  N      -2.928530     -3.231723      2.410523
  C      -2.279478     -4.025291      1.359148
  C      -1.732046     -5.313955      1.933409
  N      -2.752789     -5.936187      2.820555
  C      -3.917840     -6.407677      2.001651
  C      -5.207092     -6.122340      2.737943
  N      -5.201742     -4.763394      3.275821
  Mo     -3.325596     -4.263243      4.229809
  N      -2.265288     -5.681824      5.484535
  C      -1.380541     -6.577891      4.748446
  C      -2.173992     -7.084082      3.569918
  H      -1.077793     -7.435730      5.367628
  H      -0.461606     -6.056423      4.428393
  H      -3.014857     -7.687582      3.937852
  H      -1.565909     -7.704662      2.891290
  H      -6.058632     -6.306503      2.068130
  H      -5.314960     -6.812248      3.597515
  H      -3.933455     -5.859631      1.058895
  H      -3.794552     -7.479762      1.784582
  H      -1.442129     -3.462994      0.915592
  H      -2.999668     -4.225622      0.548332
  H      -0.843785     -5.107642      2.542452
  H      -1.462863     -6.013287      1.123784
  C      -3.274141     -1.974883      2.074416
  C      -3.125358     -1.494153      0.733674
  C      -3.403384     -0.196982      0.352599
  C      -3.283948      0.121299     -1.101327
  O      -2.614509     -0.552121     -1.872869
  C      -3.876578      0.753869      1.317020
  C      -4.090682      2.177946      1.050964
  O      -3.776724      2.781032      0.030294
  C      -4.086070      0.304639      2.610234
  C      -3.814682     -1.017955      3.025389
  C      -4.121249     -1.326194      4.366950
  O      -4.029368     -2.468636      4.919774
  C      -6.286238     -3.967543      3.056863
  C      -6.752881     -3.154725      4.126314
  C      -7.921914     -2.406583      4.082272
  C      -8.218587     -1.675263      5.335904
  O      -9.160930     -0.930177      5.557873
  C      -8.732744     -2.416963      2.903236
  C     -10.003497     -1.683819      2.745383
  O     -10.696381     -1.754548      1.731317
  C      -8.258351     -3.159196      1.824411
  C      -7.061028     -3.891597      1.834381
  C      -6.613314     -4.297613      0.501553
  O      -5.502884     -4.712804      0.171570
  C      -2.026173     -5.482186      6.791599
  C      -0.832877     -5.926572      7.439718
  C      -0.568360     -5.659394      8.769791
  C       0.711366     -6.204848      9.323816
  O       1.689067     -6.423938      8.625487
  C      -1.523703     -4.967812      9.581663
  C      -1.274185     -4.560381     10.963945
  O      -0.195051     -4.619359     11.545289
  C      -2.736917     -4.618220      8.998361
  C      -3.005157     -4.839253      7.638973
  C      -4.323550     -4.637562      7.146205
  O      -4.663327     -4.714542      5.938437
  H      -2.806947     -2.166867     -0.059637
  H      -3.865219      0.996240     -1.454942
  H      -4.575574      2.719905      1.902131
  H      -4.466764      1.006605      3.358269
  H      -4.529175     -0.521080      4.997627
  H      -6.203181     -3.198821      5.063812
  H      -7.444594     -1.854110      6.126827
  H     -10.307541     -1.047150      3.599925
  H      -8.839439     -3.119042      0.898270
  H      -7.389986     -4.121394     -0.282040
  H      -0.063430     -6.455821      6.879200
  H       0.705358     -6.446961     10.405932
  H      -2.177329     -4.152605     11.483295
  H      -3.506180     -4.138055      9.610931
  H      -5.127810     -4.473079      7.886734
  N      -1.465990     -3.462987      4.568024
  H      -0.800678     -3.727997      5.294025
  H      -1.178569     -2.593001      4.120953
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784417260804
  N      -2.910241     -3.231350      2.414087
  C      -2.222295     -4.017211      1.381326
  C      -1.706249     -5.316061      1.960880
  N      -2.756020     -5.927298      2.820580
  C      -3.911887     -6.371437      1.975561
  C      -5.207897     -6.103432      2.705450
  N      -5.204817     -4.759398      3.280853
  Mo     -3.331024     -4.256821      4.230823
  N      -2.289044     -5.690412      5.489076
  C      -1.419588     -6.605851      4.758487
  C      -2.212287     -7.090715      3.571084
  H      -1.144379     -7.472212      5.378951
  H      -0.483468     -6.108556      4.449408
  H      -3.069779     -7.677203      3.928061
  H      -1.610745     -7.721880      2.896346
  H      -6.052415     -6.267555      2.021660
  H      -5.327677     -6.815962      3.544701
  H      -3.915773     -5.795137      1.049697
  H      -3.788262     -7.437103      1.728018
  H      -1.365497     -3.454002      0.977658
  H      -2.910325     -4.202926      0.539912
  H      -0.830018     -5.125314      2.591881
  H      -1.426499     -6.014688      1.154168
  C      -3.261033     -1.979316      2.062607
  C      -3.079115     -1.501671      0.725397
  C      -3.374205     -0.213080      0.327242
  C      -3.213619      0.098875     -1.123914
  O      -2.517376     -0.574402     -1.871900
  C      -3.897873      0.732807      1.270193
  C      -4.141405      2.150014      0.990783
  O      -3.818851      2.757630     -0.024391
  C      -4.131652      0.287559      2.560785
  C      -3.842156     -1.025802      2.992502
  C      -4.165082     -1.328863      4.330850
  O      -4.053232     -2.464648      4.894510
  C      -6.291465     -3.960876      3.074462
  C      -6.774054     -3.182415      4.161797
  C      -7.946923     -2.439282      4.125690
  C      -8.263003     -1.747584      5.396915
  O      -9.213060     -1.015519      5.629571
  C      -8.743517     -2.418800      2.937129
  C     -10.016445     -1.687931      2.785777
  O     -10.698004     -1.734636      1.762682
  C      -8.251982     -3.125380      1.842042
  C      -7.050955     -3.851622      1.845448
  C      -6.582795     -4.213960      0.506786
  O      -5.465202     -4.611612      0.179645
  C      -2.037075     -5.484999      6.793094
  C      -0.844423     -5.941591      7.434406
  C      -0.564158     -5.667313      8.759666
  C       0.712851     -6.226098      9.306682
  O       1.684641     -6.454175      8.603113
  C      -1.502326     -4.956210      9.574514
  C      -1.231527     -4.541376     10.950315
  O      -0.146483     -4.613189     11.519289
  C      -2.716248     -4.595191      8.999964
  C      -2.999517     -4.823082      7.644844
  C      -4.319895     -4.609108      7.162362
  O      -4.669680     -4.689922      5.958699
  H      -2.718771     -2.169454     -0.053842
  H      -3.786384      0.970536     -1.498442
  H      -4.662140      2.681949      1.827108
  H      -4.546084      0.986086      3.293918
  H      -4.601145     -0.528682      4.948619
  H      -6.233419     -3.250865      5.103199
  H      -7.496259     -1.943602      6.190694
  H     -10.333986     -1.078071      3.654783
  H      -8.821684     -3.059670      0.910303
  H      -7.349940     -4.018252     -0.281552
  H      -0.087543     -6.485874      6.871250
  H       0.708805     -6.471933     10.388047
  H      -2.121997     -4.115657     11.476915
  H      -3.473578     -4.099963      9.615420
  H      -5.115405     -4.431522      7.909700
  N      -1.476404     -3.459107      4.600017
  H      -0.810706     -3.737114      5.320748
  H      -1.182830     -2.586468      4.161913
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784435313731
  N      -2.903671     -3.230539      2.415905
  C      -2.197825     -4.013040      1.392674
  C      -1.694864     -5.315498      1.975050
  N      -2.756775     -5.923238      2.821726
  C      -3.908421     -6.355092      1.965971
  C      -5.208146     -6.093965      2.691769
  N      -5.206587     -4.757165      3.284267
  Mo     -3.333982     -4.253675      4.233072
  N      -2.299214     -5.692996      5.491603
  C      -1.436722     -6.617276      4.763821
  C      -2.228070     -7.092880      3.572483
  H      -1.174876     -7.487134      5.385363
  H      -0.492645     -6.131827      4.459950
  H      -3.092303     -7.672521      3.924272
  H      -1.628740     -7.728208      2.899621
  H      -6.048803     -6.248418      2.001130
  H      -5.334708     -6.817106      3.520896
  H      -3.906657     -5.767677      1.046922
  H      -3.785133     -7.418038      1.706339
  H      -1.333106     -3.449417      1.006731
  H      -2.870483     -4.194160      0.537959
  H      -0.824655     -5.130851      2.615949
  H      -1.409243     -6.013559      1.169819
  C      -3.257055     -1.981181      2.057288
  C      -3.060547     -1.504682      0.721804
  C      -3.363416     -0.220174      0.315961
  C      -3.185185      0.089736     -1.133607
  O      -2.477361     -0.582677     -1.871602
  C      -3.909233      0.723114      1.249003
  C      -4.165302      2.137014      0.963263
  O      -3.839025      2.746400     -0.049621
  C      -4.153500      0.279628      2.538240
  C      -3.856090     -1.029482      2.977526
  C      -4.185213     -1.329703      4.314574
  O      -4.064383     -2.461728      4.884262
  C      -6.294016     -3.957372      3.081915
  C      -6.783250     -3.191939      4.175272
  C      -7.956910     -2.449632      4.140944
  C      -8.280173     -1.771425      5.417631
  O      -9.229519     -1.038729      5.651330
  C      -8.747046     -2.416776      2.948489
  C     -10.021176     -1.687450      2.799169
  O     -10.697447     -1.724248      1.772181
  C      -8.248707     -3.110322      1.848132
  C      -7.046836     -3.835063      1.850189
  C      -6.571515     -4.183027      0.510054
  O      -5.452142     -4.576823      0.184720
  C      -2.040788     -5.486029      6.794477
  C      -0.847860     -5.947963      7.431359
  C      -0.560025     -5.672599      8.754804
  C       0.716844     -6.236645      9.296845
  O       1.684771     -6.469104      8.589410
  C      -1.490821     -4.955446      9.572667
  C      -1.211553     -4.539917     10.946606
  O      -0.124336     -4.616767     11.510732
  C      -2.705702     -4.589709      9.003126
  C      -2.995962     -4.818173      7.649685
  C      -4.317520     -4.599051      7.172400
  O      -4.671358     -4.678097      5.970296
  H      -2.680950     -2.169741     -0.050561
  H      -3.755203      0.959407     -1.516768
  H      -4.699769      2.665015      1.793453
  H      -4.582308      0.976577      3.264542
  H      -4.633596     -0.531425      4.925861
  H      -6.246641     -3.269320      5.118323
  H      -7.520664     -1.979646      6.215179
  H     -10.346613     -1.091431      3.674817
  H      -8.813618     -3.035154      0.914181
  H      -7.334606     -3.979581     -0.280260
  H      -0.096466     -6.497464      6.865949
  H       0.716977     -6.479838     10.378814
  H      -2.097238     -4.108435     11.476576
  H      -3.458105     -4.090297      9.621240
  H      -5.109506     -4.419095      7.923061
  N      -1.483161     -3.454823      4.614352
  H      -0.817915     -3.737522      5.333690
  H      -1.188128     -2.579858      4.181761
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784457795931
  N      -2.902123     -3.228952      2.416655
  C      -2.188825     -4.010233      1.397971
  C      -1.688845     -5.312482      1.982754
  N      -2.754470     -5.921145      2.823914
  C      -3.904803     -6.348376      1.965195
  C      -5.206639     -6.088892      2.688241
  N      -5.206356     -4.754872      3.286997
  Mo     -3.334162     -4.252115      4.236942
  N      -2.302062     -5.692657      5.493589
  C      -1.441110     -6.619682      4.767307
  C      -2.230420     -7.092584      3.574432
  H      -1.184005     -7.490211      5.389912
  H      -0.494438     -6.137797      4.465683
  H      -3.096809     -7.670612      3.923451
  H      -1.630839     -7.728663      2.902445
  H      -6.045212     -6.239315      1.994505
  H      -5.337216     -6.816717      3.512699
  H      -3.900843     -5.758498      1.047490
  H      -3.782521     -7.410876      1.703077
  H      -1.321860     -3.445883      1.018049
  H      -2.854897     -4.193060      0.538432
  H      -0.821381     -5.128838      2.627364
  H      -1.400062     -6.010377      1.178348
  C      -3.258938     -1.982113      2.054191
  C      -3.057596     -1.506468      0.718802
  C      -3.365287     -0.224291      0.309381
  C      -3.181242      0.085025     -1.139745
  O      -2.467448     -0.585003     -1.874181
  C      -3.921071      0.717815      1.238112
  C      -4.183190      2.129949      0.949090
  O      -3.856266      2.739689     -0.063398
  C      -4.168310      0.275502      2.526995
  C      -3.866044     -1.031309      2.970111
  C      -4.195163     -1.329323      4.307161
  O      -4.068781     -2.458501      4.881341
  C      -6.293873     -3.954546      3.084014
  C      -6.785029     -3.191592      4.178078
  C      -7.957071     -2.446628      4.142559
  C      -8.280083     -1.767337      5.418757
  O      -9.221340     -1.022854      5.647831
  C      -8.744358     -2.409794      2.948601
  C     -10.018983     -1.681076      2.799389
  O     -10.691275     -1.711555      1.769626
  C      -8.244852     -3.102105      1.848064
  C      -7.044221     -3.828871      1.851037
  C      -6.569437     -4.177572      0.510672
  O      -5.452041     -4.576659      0.185586
  C      -2.040734     -5.487038      6.796781
  C      -0.847408     -5.951736      7.430438
  C      -0.556437     -5.679679      8.754048
  C       0.721240     -6.246187      9.291828
  O       1.685534     -6.482935      8.580806
  C      -1.484871     -4.963671      9.575557
  C      -1.204897     -4.552020     10.950817
  O      -0.117775     -4.629252     11.514865
  C      -2.700403     -4.595462      9.008838
  C      -2.993042     -4.819727      7.655353
  C      -4.314901     -4.597012      7.180376
  O      -4.669304     -4.669974      5.978311
  H      -2.669019     -2.169950     -0.050517
  H      -3.754383      0.951096     -1.526480
  H      -4.720489      2.657367      1.777835
  H      -4.603218      0.971870      3.250222
  H      -4.648760     -0.531480      4.915185
  H      -6.250341     -3.270789      5.122078
  H      -7.530647     -1.989550      6.222036
  H     -10.350292     -1.094095      3.678967
  H      -8.808125     -3.025029      0.913260
  H      -7.331271     -3.970794     -0.280015
  H      -0.097655     -6.501317      6.862981
  H       0.727889     -6.480644     10.375629
  H      -2.090675     -4.121791     11.481801
  H      -3.451482     -4.097618      9.629833
  H      -5.106323     -4.419541      7.932212
  N      -1.486983     -3.449249      4.621110
  H      -0.822819     -3.733271      5.341016
  H      -1.193113     -2.571016      4.194327
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784473096499
  N      -2.889486     -3.226675      2.419713
  C      -2.151659     -4.002581      1.414281
  C      -1.669291     -5.309673      2.002604
  N      -2.752272     -5.912281      2.825881
  C      -3.896375     -6.321725      1.951523
  C      -5.202525     -6.073602      2.669882
  N      -5.205391     -4.749154      3.290167
  Mo     -3.334448     -4.246787      4.240740
  N      -2.315187     -5.696611      5.497749
  C      -1.462626     -6.633750      4.774026
  C      -2.250283     -7.093470      3.575365
  H      -1.220370     -7.508379      5.396806
  H      -0.507580     -6.163923      4.479346
  H      -3.127184     -7.660492      3.916140
  H      -1.654900     -7.735410      2.905202
  H      -6.036542     -6.212352      1.968457
  H      -5.339870     -6.815076      3.480997
  H      -3.886113     -5.714762      1.045115
  H      -3.773468     -7.379588      1.671000
  H      -1.275003     -3.436411      1.059921
  H      -2.795227     -4.179357      0.536725
  H      -0.810043     -5.135193      2.660271
  H      -1.374599     -6.007869      1.200442
  C      -3.254274     -1.985438      2.045773
  C      -3.035519     -1.512841      0.712114
  C      -3.357057     -0.238321      0.289779
  C      -3.150927      0.065746     -1.157344
  O      -2.417527     -0.600293     -1.876064
  C      -3.945191      0.699937      1.202862
  C      -4.228150      2.105711      0.902025
  O      -3.898323      2.716702     -0.108748
  C      -4.204515      0.261448      2.490596
  C      -3.887721     -1.037495      2.946632
  C      -4.223085     -1.330462      4.282769
  O      -4.081234     -2.453197      4.866515
  C      -6.294350     -3.947907      3.093671
  C      -6.794877     -3.205869      4.197563
  C      -7.967588     -2.461524      4.166409
  C      -8.299917     -1.803093      5.451096
  O      -9.239157     -1.057146      5.683792
  C      -8.745777     -2.404466      2.967462
  C     -10.021536     -1.676621      2.822419
  O     -10.682931     -1.684337      1.785269
  C      -8.236945     -3.076166      1.858515
  C      -7.035485     -3.801580      1.857550
  C      -6.551108     -4.126207      0.514167
  O      -5.431972     -4.520502      0.189608
  C      -2.046542     -5.490340      6.799967
  C      -0.854853     -5.965375      7.429222
  C      -0.554539     -5.693017      8.750679
  C       0.720532     -6.270474      9.283115
  O       1.678704     -6.518488      8.567699
  C      -1.471950     -4.966627      9.575519
  C      -1.181647     -4.554703     10.948623
  O      -0.092295     -4.639165     11.507243
  C      -2.686610     -4.588275      9.013817
  C      -2.987540     -4.811911      7.662166
  C      -4.309426     -4.576823      7.193201
  O      -4.669391     -4.647931      5.993275
  H      -2.620677     -2.172182     -0.046947
  H      -3.727000      0.923262     -1.558409
  H      -4.785001      2.627920      1.721170
  H      -4.661047      0.955261      3.202891
  H      -4.693679     -0.536034      4.882227
  H      -6.266334     -3.300216      5.143706
  H      -7.561583     -2.045684      6.258756
  H     -10.363354     -1.110778      3.711814
  H      -8.793214     -2.983079      0.920966
  H      -7.307230     -3.904431     -0.277954
  H      -0.112870     -6.523483      6.860007
  H       0.731903     -6.499324     10.368068
  H      -2.060991     -4.115616     11.483063
  H      -3.430087     -4.082508      9.637594
  H      -5.095629     -4.390599      7.948561
  N      -1.492106     -3.443827      4.644055
  H      -0.827216     -3.737466      5.359464
  H      -1.195221     -2.561999      4.226689
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784493324061
  N      -2.882902     -3.223437      2.421565
  C      -2.140273     -3.997602      1.418685
  C      -1.660084     -5.304799      2.008243
  N      -2.746576     -5.906130      2.828001
  C      -3.889886     -6.311298      1.950573
  C      -5.196917     -6.066200      2.668253
  N      -5.202240     -4.742775      3.290846
  Mo     -3.330376     -4.243995      4.244868
  N      -2.314675     -5.696275      5.500525
  C      -1.463008     -6.634353      4.776542
  C      -2.249618     -7.090230      3.576130
  H      -1.222927     -7.510134      5.398423
  H      -0.506925     -6.165187      4.484108
  H      -3.129234     -7.654778      3.913999
  H      -1.655142     -7.732853      2.905832
  H      -6.029977     -6.204653      1.965603
  H      -5.334756     -6.809877      3.477307
  H      -3.879398     -5.700667      1.046744
  H      -3.767047     -7.368132      1.665967
  H      -1.262745     -3.430007      1.068624
  H      -2.779053     -4.175443      0.537999
  H      -0.802325     -5.132074      2.668123
  H      -1.365242     -6.003808      1.206795
  C      -3.255161     -1.985899      2.043204
  C      -3.037413     -1.516023      0.708133
  C      -3.367306     -0.245368      0.281116
  C      -3.161967      0.055300     -1.166768
  O      -2.418063     -0.603508     -1.881244
  C      -3.963465      0.692030      1.190178
  C      -4.255236      2.094405      0.882921
  O      -3.928420      2.702603     -0.130590
  C      -4.220160      0.256652      2.479308
  C      -3.894906     -1.038495      2.940205
  C      -4.226200     -1.328382      4.277784
  O      -4.077960     -2.448446      4.865058
  C      -6.291367     -3.942124      3.094152
  C      -6.792325     -3.201174      4.198614
  C      -7.964423     -2.455948      4.167678
  C      -8.294741     -1.794880      5.451469
  O      -9.228570     -1.041484      5.681953
  C      -8.742511     -2.397982      2.968748
  C     -10.019254     -1.671660      2.824761
  O     -10.676578     -1.671506      1.785013
  C      -8.233363     -3.068704      1.859428
  C      -7.031998     -3.794403      1.857768
  C      -6.547867     -4.117117      0.513752
  O      -5.429179     -4.511701      0.188105
  C      -2.046189     -5.493537      6.803573
  C      -0.856494     -5.974221      7.432318
  C      -0.555433     -5.706094      8.754489
  C       0.717755     -6.289009      9.285469
  O       1.672006     -6.546727      8.568171
  C      -1.470645     -4.978786      9.581173
  C      -1.181412     -4.571102     10.955941
  O      -0.093417     -4.658716     11.516551
  C      -2.683501     -4.594690      9.019574
  C      -2.984463     -4.813343      7.667136
  C      -4.304888     -4.570695      7.198344
  O      -4.664892     -4.636689      5.998212
  H      -2.616956     -2.174610     -0.048498
  H      -3.749879      0.902508     -1.572733
  H      -4.815284      2.617404      1.699336
  H      -4.681800      0.950029      3.188769
  H      -4.698665     -0.534214      4.876149
  H      -6.264153     -3.295433      5.144990
  H      -7.560306     -2.043028      6.261077
  H     -10.365176     -1.113039      3.717178
  H      -8.789367     -2.974956      0.921775
  H      -7.303847     -3.892900     -0.277815
  H      -0.115864     -6.533563      6.862602
  H       0.732235     -6.510720     10.371828
  H      -2.060907     -4.131379     11.489725
  H      -3.425402     -4.088084      9.644565
  H      -5.090609     -4.382160      7.953599
  N      -1.490229     -3.440251      4.653723
  H      -0.823423     -3.739172      5.365159
  H      -1.191540     -2.557260      4.240138
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784518420851
  N      -2.866919     -3.217025      2.426435
  C      -2.107394     -3.986253      1.432751
  C      -1.639185     -5.296802      2.024080
  N      -2.738316     -5.891503      2.831766
  C      -3.877669     -6.282841      1.943028
  C      -5.187234     -6.047936      2.658747
  N      -5.197492     -4.730354      3.293971
  Mo     -3.324225     -4.236378      4.251993
  N      -2.318307     -5.696866      5.506140
  C      -1.473173     -6.641652      4.782186
  C      -2.258821     -7.084582      3.576889
  H      -1.244265     -7.521821      5.401926
  H      -0.511175     -6.180735      4.496037
  H      -3.146545     -7.640362      3.907964
  H      -1.668510     -7.730976      2.906594
  H      -6.017134     -6.181563      1.951257
  H      -5.327481     -6.799849      3.459681
  H      -3.864469     -5.658319      1.048873
  H      -3.753634     -7.335312      1.642726
  H      -1.224667     -3.416486      1.099321
  H      -2.730510     -4.161111      0.540510
  H      -0.786662     -5.131351      2.692372
  H      -1.342208     -5.996874      1.224421
  C      -3.252883     -1.987013      2.036694
  C      -3.029503     -1.522163      0.700648
  C      -3.378179     -0.260880      0.261163
  C      -3.165132      0.032209     -1.186933
  O      -2.396151     -0.612684     -1.887375
  C      -3.999220      0.672711      1.157599
  C      -4.313319      2.066619      0.835400
  O      -3.989650      2.670862     -0.181577
  C      -4.256588      0.243657      2.448578
  C      -3.912193     -1.041926      2.921844
  C      -4.240329     -1.325262      4.261248
  O      -4.076085     -2.438877      4.856604
  C      -6.287109     -3.930121      3.099788
  C      -6.792137     -3.197585      4.208078
  C      -7.964951     -2.453468      4.178974
  C      -8.296935     -1.797211      5.464620
  O      -9.226556     -1.038453      5.694766
  C      -8.740348     -2.388982      2.978488
  C     -10.019512     -1.666621      2.837151
  O     -10.669622     -1.652240      1.792959
  C      -8.226681     -3.050487      1.865778
  C      -7.023877     -3.773956      1.862023
  C      -6.534351     -4.083540      0.516886
  O      -5.413501     -4.471939      0.191080
  C      -2.047416     -5.499346      6.809586
  C      -0.862161     -5.993592      7.436516
  C      -0.556557     -5.731350      8.758747
  C       0.711403     -6.328434      9.286305
  O       1.657848     -6.604294      8.565290
  C      -1.463287     -4.996506      9.588510
  C      -1.170353     -4.594428     10.964277
  O      -0.083927     -4.693973     11.525830
  C      -2.672418     -4.598730      9.028678
  C      -2.976941     -4.810950      7.675961
  C      -4.294912     -4.551731      7.209945
  O      -4.657949     -4.611133      6.010626
  H      -2.589451     -2.177456     -0.047541
  H      -3.771025      0.859838     -1.606685
  H      -4.889607      2.587097      1.642013
  H      -4.734221      0.934830      3.149568
  H      -4.722459     -0.533230      4.854655
  H      -6.265910     -3.296266      5.155131
  H      -7.566355     -2.052381      6.275587
  H     -10.373956     -1.123651      3.735872
  H      -8.780228     -2.951219      0.927232
  H      -7.288438     -3.853552     -0.274815
  H      -0.127311     -6.559298      6.865670
  H       0.728611     -6.544549     10.373672
  H      -2.046082     -4.147393     11.498237
  H      -3.408297     -4.085782      9.655597
  H      -5.077018     -4.354825      7.966855
  N      -1.488671     -3.433592      4.678220
  H      -0.818011     -3.744759      5.380646
  H      -1.186597     -2.547995      4.272684
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784537715521
  N      -2.849372     -3.209456      2.431529
  C      -2.070014     -3.973454      1.449455
  C      -1.616180     -5.288150      2.042399
  N      -2.729508     -5.875011      2.836038
  C      -3.863713     -6.251046      1.934111
  C      -5.176690     -6.027111      2.646407
  N      -5.191667     -4.717347      3.297908
  Mo     -3.317636     -4.227235      4.259068
  N      -2.322369     -5.696755      5.511808
  C      -1.485564     -6.650360      4.788485
  C      -2.270013     -7.078090      3.577651
  H      -1.271217     -7.535485      5.406229
  H      -0.516163     -6.200594      4.509651
  H      -3.166528     -7.623882      3.901468
  H      -1.684586     -7.728766      2.907292
  H      -6.002285     -6.153204      1.932421
  H      -5.321105     -6.788832      3.437161
  H      -3.846195     -5.611139      1.050929
  H      -3.737583     -7.298234      1.616425
  H      -1.181302     -3.402022      1.134952
  H      -2.675230     -4.144576      0.544320
  H      -0.769793     -5.130883      2.720283
  H      -1.316067     -5.988928      1.244682
  C      -3.249667     -1.988140      2.028282
  C      -3.017728     -1.528343      0.691960
  C      -3.388314     -0.278565      0.237583
  C      -3.162943      0.006695     -1.210037
  O      -2.367243     -0.623954     -1.893475
  C      -4.040275      0.648960      1.118186
  C      -4.381888      2.032122      0.778917
  O      -4.061974      2.633005     -0.241298
  C      -4.300098      0.226821      2.410944
  C      -3.933014     -1.046717      2.898920
  C      -4.258975     -1.322392      4.240094
  O      -4.074706     -2.427485      4.845392
  C      -6.281720     -3.916802      3.107651
  C      -6.791731     -3.195609      4.221167
  C      -7.965069     -2.452215      4.194757
  C      -8.299753     -1.804298      5.483699
  O      -9.224723     -1.039888      5.714300
  C      -8.736549     -2.377808      2.992153
  C     -10.018013     -1.659091      2.854505
  O     -10.661646     -1.630021      1.806576
  C      -8.217749     -3.027501      1.874916
  C      -7.013586     -3.748848      1.868416
  C      -6.517609     -4.042370      0.522134
  O      -5.394222     -4.423547      0.196297
  C      -2.048652     -5.504835      6.815497
  C      -0.868846     -6.014580      7.440609
  C      -0.558404     -5.759232      8.762978
  C       0.702965     -6.373045      9.286949
  O       1.641251     -6.667034      8.562270
  C      -1.455166     -5.015277      9.595863
  C      -1.158083     -4.620250     10.972878
  O      -0.074250     -4.736256     11.536239
  C      -2.659625     -4.601494      9.037815
  C      -2.968266     -4.806973      7.684865
  C      -4.283276     -4.529346      7.222243
  O      -4.650009     -4.582455      6.023914
  H      -2.552492     -2.178487     -0.045268
  H      -3.783960      0.814577     -1.645824
  H      -4.978867      2.547127      1.573893
  H      -4.797684      0.914411      3.101483
  H      -4.754617     -0.533482      4.826394
  H      -6.267685     -3.301842      5.168659
  H      -7.574025     -2.069221      6.295880
  H     -10.380951     -1.133614      3.760226
  H      -8.768374     -2.920380      0.935504
  H      -7.269581     -3.805739     -0.269642
  H      -0.140788     -6.587811      6.868605
  H       0.721654     -6.586000     10.374824
  H      -2.028740     -4.162868     11.506417
  H      -3.388633     -4.080859      9.666396
  H      -5.060838     -4.322591      7.981239
  N      -1.487675     -3.425124      4.705044
  H      -0.814496     -3.748015      5.399601
  H      -1.184412     -2.535709      4.308764
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784556076983
  N      -2.829778     -3.199658      2.437367
  C      -2.027088     -3.957904      1.469841
  C      -1.590568     -5.277705      2.064226
  N      -2.719873     -5.855810      2.841264
  C      -3.847908     -6.214759      1.924439
  C      -5.165049     -6.003016      2.632076
  N      -5.184658     -4.703156      3.303385
  Mo     -3.309949     -4.215909      4.266951
  N      -2.326897     -5.695982      5.517958
  C      -1.500322     -6.660116      4.795587
  C      -2.283103     -7.070056      3.578381
  H      -1.303991     -7.550862      5.411124
  H      -0.522148     -6.224215      4.525471
  H      -3.189318     -7.604512      3.893886
  H      -1.703242     -7.725195      2.907626
  H      -5.985437     -6.119003      1.910500
  H      -5.314793     -6.776359      3.410351
  H      -3.824771     -5.558155      1.053698
  H      -3.718760     -7.255706      1.587871
  H      -1.131446     -3.385260      1.177657
  H      -2.611072     -4.124614      0.550055
  H      -0.751492     -5.129871      2.753124
  H      -1.286254     -5.978908      1.268624
  C      -3.245812     -1.988851      2.017852
  C      -3.001857     -1.533953      0.682119
  C      -3.398515     -0.298782      0.209675
  C      -3.155612     -0.021317     -1.236557
  O      -2.330198     -0.635903     -1.899264
  C      -4.089336      0.619256      1.070210
  C      -4.464967      1.988417      0.710941
  O      -4.149370      2.586610     -0.312232
  C      -4.353650      0.204723      2.364579
  C      -3.959099     -1.053264      2.870478
  C      -4.283470     -1.319869      4.213421
  O      -4.073520     -2.413431      4.831106
  C      -6.275194     -3.901833      3.117919
  C      -6.791114     -3.194164      4.237459
  C      -7.964570     -2.450826      4.214060
  C      -8.302772     -1.813744      5.507272
  O      -9.222685     -1.043420      5.738919
  C      -8.730872     -2.363683      3.008873
  C     -10.014230     -1.647856      2.875312
  O     -10.651810     -1.603788      1.824157
  C      -8.206281     -2.999655      1.886498
  C      -7.001025     -3.719262      1.877035
  C      -6.497693     -3.994170      0.529623
  O      -5.371677     -4.367839      0.203958
  C      -2.049758     -5.510779      6.821948
  C      -0.876743     -6.039011      7.444795
  C      -0.560738     -5.792374      8.767404
  C       0.692266     -6.426596      9.287061
  O       1.621877     -6.738562      8.558527
  C      -1.445313     -5.037561      9.604027
  C      -1.143224     -4.651690     10.982631
  O      -0.062940     -4.788457     11.548144
  C      -2.643764     -4.604292      9.048164
  C      -2.957377     -4.801605      7.694948
  C      -4.268455     -4.502094      7.236569
  O      -4.639592     -4.548176      6.039394
  H      -2.504745     -2.176150     -0.040982
  H      -3.790460      0.764955     -1.691397
  H      -5.086982      2.494595      1.492276
  H      -4.876548      0.886634      3.041904
  H      -4.797151     -0.535603      4.790256
  H      -6.269498     -3.310162      5.185183
  H      -7.583527     -2.091421      6.320902
  H     -10.385327     -1.140487      3.788042
  H      -8.753222     -2.882522      0.946119
  H      -7.246996     -3.749519     -0.262300
  H      -0.156985     -6.621069      6.871246
  H       0.711905     -6.637883     10.375147
  H      -2.007060     -4.180767     11.515548
  H      -3.364429     -4.074313      9.678530
  H      -5.040275     -4.283300      7.998066
  N      -1.486783     -3.414121      4.735482
  H      -0.812761     -3.748019      5.423849
  H      -1.184644     -2.519270      4.350668
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784572519005
  N      -2.812833     -3.189296      2.441340
  C      -1.989819     -3.943055      1.487584
  C      -1.569093     -5.267391      2.083234
  N      -2.711734     -5.838213      2.845558
  C      -3.834270     -6.182510      1.915966
  C      -5.155207     -5.981385      2.619328
  N      -5.178918     -4.690639      3.308209
  Mo     -3.302915     -4.204318      4.272865
  N      -2.330905     -5.694100      5.522710
  C      -1.513707     -6.667644      4.801439
  C      -2.294210     -7.061803      3.578392
  H      -1.334477     -7.563324      5.415020
  H      -0.527591     -6.244798      4.539654
  H      -3.208472     -7.586874      3.886192
  H      -1.718683     -7.720006      2.906990
  H      -5.971150     -6.088269      1.891568
  H      -5.308998     -6.764927      3.386460
  H      -3.805492     -5.512166      1.055933
  H      -3.702058     -7.217977      1.564011
  H      -1.087893     -3.370286      1.215464
  H      -2.554684     -4.105844      0.555196
  H      -0.736534     -5.127655      2.781591
  H      -1.260647     -5.968822      1.289496
  C      -3.240669     -1.987628      2.007140
  C      -2.983325     -1.536019      0.672990
  C      -3.401903     -0.314352      0.184092
  C      -3.140512     -0.042475     -1.260032
  O      -2.289488     -0.642861     -1.903277
  C      -4.128610      0.593541      1.025419
  C      -4.533763      1.949536      0.648377
  O      -4.220205      2.546174     -0.376326
  C      -4.399152      0.185303      2.320575
  C      -3.981090     -1.058122      2.842869
  C      -4.304931     -1.316607      4.187022
  O      -4.070772     -2.398601      4.816146
  C      -6.270875     -3.889756      3.128053
  C      -6.790872     -3.193172      4.252739
  C      -7.965336     -2.451312      4.233083
  C      -8.305823     -1.823847      5.530331
  O      -9.224303     -1.052578      5.764814
  C      -8.729212     -2.355111      3.026999
  C     -10.014538     -1.642230      2.898064
  O     -10.650707     -1.590377      1.846348
  C      -8.200733     -2.979743      1.900082
  C      -6.993763     -3.696433      1.886910
  C      -6.485731     -3.955577      0.538141
  O      -5.357391     -4.321497      0.211605
  C      -2.051075     -5.515403      6.827121
  C      -0.884780     -6.060806      7.448088
  C      -0.564242     -5.822722      8.771069
  C       0.680532     -6.475925      9.287071
  O       1.603725     -6.800659      8.555818
  C      -1.437576     -5.058024      9.610964
  C      -1.130872     -4.681235     10.991082
  O      -0.054197     -4.837881     11.558342
  C      -2.629800     -4.606282      9.056854
  C      -2.947592     -4.795673      7.703255
  C      -4.254216     -4.475368      7.248302
  O      -4.628833     -4.514748      6.051923
  H      -2.456534     -2.169847     -0.036238
  H      -3.784957      0.725398     -1.732323
  H      -5.178473      2.446542      1.417101
  H      -4.945581      0.861209      2.985217
  H      -4.835491     -0.537049      4.754822
  H      -6.269220     -3.316027      5.199626
  H      -7.589455     -2.109506      6.343671
  H     -10.389318     -1.146029      3.815438
  H      -8.746040     -2.855150      0.959701
  H      -7.234005     -3.705751     -0.253203
  H      -0.172710     -6.650704      6.873004
  H       0.699765     -6.687980     10.374964
  H      -1.987658     -4.197019     11.523547
  H      -3.342689     -4.067421      9.688525
  H      -5.020783     -4.244872      8.011641
  N      -1.485925     -3.402858      4.760959
  H      -0.813734     -3.743575      5.447641
  H      -1.186771     -2.502544      4.386677
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784588904199
  N      -2.801760     -3.180536      2.442125
  C      -1.964681     -3.932013      1.498870
  C      -1.556391     -5.259793      2.095587
  N      -2.708103     -5.825767      2.847392
  C      -3.827081     -6.159662      1.909422
  C      -5.150173     -5.966800      2.610851
  N      -5.177091     -4.682262      3.311271
  Mo     -3.298581     -4.194267      4.275069
  N      -2.335191     -5.691821      5.524957
  C      -1.525070     -6.672090      4.804630
  C      -2.303380     -7.055379      3.577252
  H      -1.358785     -7.571330      5.416757
  H      -0.533105     -6.259283      4.549146
  H      -3.222946     -7.574537      3.879057
  H      -1.730134     -7.714945      2.905289
  H      -5.963976     -6.068499      1.880347
  H      -5.304376     -6.757295      3.370718
  H      -3.794230     -5.479938      1.056966
  H      -3.692673     -7.191321      1.547227
  H      -1.057497     -3.360355      1.242319
  H      -2.515170     -4.091167      0.557279
  H      -0.728575     -5.125858      2.800664
  H      -1.244683     -5.961417      1.303246
  C      -3.233454     -1.983678      1.998174
  C      -2.962429     -1.533047      0.666561
  C      -3.391871     -0.319448      0.166684
  C      -3.113723     -0.049723     -1.274826
  O      -2.246306     -0.641823     -1.903816
  C      -4.143173      0.581313      0.993797
  C      -4.564209      1.929434      0.605332
  O      -4.247378      2.526093     -0.418311
  C      -4.422420      0.176325      2.288153
  C      -3.992430     -1.058305      2.821398
  C      -4.318534     -1.312026      4.165420
  O      -4.067865     -2.385774      4.802229
  C      -6.271933     -3.884152      3.136175
  C      -6.792552     -3.192513      4.263726
  C      -7.970451     -2.456033      4.248434
  C      -8.311489     -1.834849      5.548692
  O      -9.236327     -1.072972      5.788775
  C      -8.737403     -2.360000      3.044288
  C     -10.025610     -1.651717      2.919942
  O     -10.667188     -1.604856      1.871210
  C      -8.207919     -2.978352      1.914319
  C      -6.997538     -3.689015      1.896735
  C      -6.489313     -3.938597      0.546152
  O      -5.359038     -4.296121      0.217072
  C      -2.053229     -5.517565      6.829645
  C      -0.891953     -6.075540      7.449183
  C      -0.567946     -5.843252      8.772241
  C       0.670565     -6.510241      9.285839
  O       1.591354     -6.839564      8.553593
  C      -1.432627     -5.070810      9.614292
  C      -1.120903     -4.700043     10.994835
  O      -0.046009     -4.870777     11.561469
  C      -2.619980     -4.605327      9.061642
  C      -2.941058     -4.789248      7.707876
  C      -4.243665     -4.452779      7.255013
  O      -4.620313     -4.487129      6.059014
  H      -2.414834     -2.160984     -0.032020
  H      -3.761207      0.707805     -1.759428
  H      -5.224778      2.420277      1.364482
  H      -4.985123      0.848157      2.943282
  H      -4.861321     -0.536160      4.726635
  H      -6.267094     -3.315184      5.208539
  H      -7.590050     -2.116970      6.358740
  H     -10.397749     -1.154809      3.837995
  H      -8.755299     -2.852589      0.975290
  H      -7.239639     -3.689695     -0.243578
  H      -0.185980     -6.671384      6.872788
  H       0.687751     -6.726200     10.373014
  H      -1.971286     -4.205584     11.528181
  H      -3.326657     -4.059159      9.694038
  H      -5.006394     -4.212652      8.019199
  N      -1.485603     -3.393843      4.776388
  H      -0.817333     -3.736489      5.465845
  H      -1.189933     -2.489051      4.410233
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784614612565
  N      -2.777826     -3.165016      2.446581
  C      -1.906236     -3.909352      1.529050
  C      -1.527062     -5.244959      2.127567
  N      -2.701836     -5.799304      2.851562
  C      -3.810151     -6.104990      1.892158
  C      -5.139045     -5.932790      2.586749
  N      -5.173831     -4.665045      3.317194
  Mo     -3.292639     -4.174588      4.281386
  N      -2.349604     -5.689345      5.530814
  C      -1.556644     -6.684910      4.811732
  C      -2.330028     -7.043104      3.574367
  H      -1.418993     -7.591672      5.420095
  H      -0.551756     -6.295733      4.569963
  H      -3.262893     -7.546422      3.861501
  H      -1.762771     -7.707320      2.901955
  H      -5.946670     -6.019704      1.848166
  H      -5.297087     -6.741864      3.326006
  H      -3.767597     -5.400871      1.060152
  H      -3.671370     -7.126365      1.502957
  H      -0.988095     -3.338307      1.312826
  H      -2.419338     -4.059064      0.565242
  H      -0.712410     -5.125595      2.850093
  H      -1.207403     -5.947104      1.338696
  C      -3.219613     -1.979994      1.980825
  C      -2.919281     -1.531777      0.655040
  C      -3.371689     -0.337339      0.129766
  C      -3.056336     -0.072815     -1.305008
  O      -2.156400     -0.649101     -1.902366
  C      -4.176189      0.547189      0.924092
  C      -4.631935      1.876413      0.509262
  O      -4.310496      2.472729     -0.513079
  C      -4.475168      0.149344      2.216269
  C      -4.020563     -1.064975      2.775040
  C      -4.353213     -1.307156      4.118846
  O      -4.070133     -2.362166      4.773457
  C      -6.274383     -3.871525      3.153713
  C      -6.800865     -3.199738      4.290496
  C      -7.985054     -2.473134      4.284847
  C      -8.332400     -1.874738      5.594278
  O      -9.267200     -1.129154      5.846571
  C      -8.752208     -2.366025      3.081858
  C     -10.045632     -1.665917      2.966527
  O     -10.688614     -1.612393      1.918901
  C      -8.215564     -2.961528      1.942952
  C      -6.999119     -3.661232      1.916023
  C      -6.485254     -3.880531      0.561884
  O      -5.350979     -4.221579      0.229268
  C      -2.059950     -5.521961      6.835161
  C      -0.908299     -6.105546      7.449702
  C      -0.573349     -5.882050      8.771362
  C       0.652928     -6.576307      9.278267
  O       1.564736     -6.921068      8.541916
  C      -1.417340     -5.092063      9.618575
  C      -1.091035     -4.730012     10.997968
  O      -0.017561     -4.925504     11.559305
  C      -2.596039     -4.599911      9.071516
  C      -2.927125     -4.774704      7.718758
  C      -4.222612     -4.406061      7.272740
  O      -4.605632     -4.431019      6.078667
  H      -2.327657     -2.145728     -0.019585
  H      -3.706756      0.664633     -1.815826
  H      -5.325560      2.353435      1.247483
  H      -5.073223      0.811775      2.849296
  H      -4.922624     -0.539583      4.664783
  H      -6.273033     -3.330029      5.232989
  H      -7.607721     -2.160699      6.400054
  H     -10.420476     -1.181437      3.890079
  H      -8.762121     -2.824465      1.005011
  H      -7.235449     -3.623378     -0.225325
  H      -0.217393     -6.715688      6.870198
  H       0.670239     -6.794622     10.365000
  H      -1.927094     -4.216245     11.535718
  H      -3.287826     -4.038431      9.707006
  H      -4.975506     -4.146279      8.040300
  N      -1.489032     -3.376920      4.813169
  H      -0.824353     -3.728359      5.501571
  H      -1.196069     -2.464165      4.464896
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784656913716
  N      -2.754870     -3.148493      2.448348
  C      -1.850385     -3.886962      1.558112
  C      -1.501253     -5.230034      2.158189
  N      -2.698063     -5.773286      2.853777
  C      -3.795563     -6.049731      1.874006
  C      -5.129915     -5.898493      2.561977
  N      -5.172994     -4.647431      3.320383
  Mo     -3.287916     -4.153322      4.284852
  N      -2.365974     -5.685612      5.535144
  C      -1.591204     -6.696335      4.817250
  C      -2.357891     -7.029954      3.569448
  H      -1.483068     -7.610202      5.421378
  H      -0.573682     -6.332430      4.589629
  H      -3.303149     -7.518587      3.840404
  H      -1.794849     -7.697421      2.896747
  H      -5.932403     -5.972276      1.817237
  H      -5.289141     -6.725419      3.280999
  H      -3.742586     -5.322314      1.062893
  H      -3.653147     -7.060764      1.459323
  H      -0.921920     -3.317883      1.384477
  H      -2.324190     -4.026566      0.573278
  H      -0.700603     -5.124994      2.898078
  H      -1.173446     -5.932980      1.373098
  C      -3.200843     -1.973162      1.962368
  C      -2.868562     -1.526014      0.644156
  C      -3.336564     -0.348702      0.094542
  C      -2.982477     -0.087561     -1.331845
  O      -2.056863     -0.653639     -1.899075
  C      -4.189127      0.520501      0.855688
  C      -4.671856      1.832594      0.415969
  O      -4.342747      2.429321     -0.603585
  C      -4.511584      0.128293      2.143900
  C      -4.040360     -1.068083      2.727195
  C      -4.382040     -1.299346      4.069881
  O      -4.069951     -2.335142      4.741973
  C      -6.281918     -3.862249      3.170913
  C      -6.810713     -3.207701      4.316607
  C      -8.004997     -2.497656      4.324009
  C      -8.356670     -1.922765      5.643130
  O      -9.309692     -1.207001      5.912656
  C      -8.779174     -2.387441      3.125985
  C     -10.080256     -1.699933      3.022401
  O     -10.731408     -1.649964      1.979569
  C      -8.237818     -2.960413      1.977632
  C      -7.012415     -3.643297      1.937895
  C      -6.497883     -3.832697      0.578966
  O      -5.359683     -4.153159      0.239712
  C      -2.068736     -5.524747      6.839070
  C      -0.927444     -6.133778      7.448949
  C      -0.581439     -5.917797      8.768825
  C       0.631819     -6.638574      9.270055
  O       1.535842     -6.997057      8.530756
  C      -1.403993     -5.109473      9.620251
  C      -1.061127     -4.753935     10.997158
  O       0.012191     -4.971403     11.550699
  C      -2.573458     -4.591248      9.078702
  C      -2.914518     -4.757800      7.727210
  C      -4.201126     -4.355920      7.286748
  O      -4.589099     -4.370984      6.094048
  H      -2.237127     -2.126827     -0.005769
  H      -3.628564      0.636850     -1.866202
  H      -5.395306      2.296903      1.133427
  H      -5.141706      0.782137      2.754384
  H      -4.975727     -0.539572      4.600623
  H      -6.275635     -3.339168      5.254856
  H      -7.619691     -2.200809      6.440489
  H     -10.452776     -1.220380      3.949410
  H      -8.788063     -2.816739      1.042838
  H      -7.251788     -3.572003     -0.203471
  H      -0.252698     -6.758905      6.866596
  H       0.648109     -6.860025     10.356249
  H      -1.881749     -4.221741     11.540727
  H      -3.249423     -4.013691      9.716879
  H      -4.944293     -4.075234      8.056411
  N      -1.493228     -3.359367      4.845301
  H      -0.835507     -3.715487      5.537943
  H      -1.202434     -2.439475      4.514196
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784711025959
  N      -2.732414     -3.132508      2.451619
  C      -1.796011     -3.865192      1.589653
  C      -1.476729     -5.215540      2.190346
  N      -2.695379     -5.747676      2.856349
  C      -3.781132     -5.993894      1.856683
  C      -5.120812     -5.863269      2.537026
  N      -5.171386     -4.629921      3.323513
  Mo     -3.283560     -4.132485      4.289123
  N      -2.382158     -5.681717      5.539589
  C      -1.626877     -6.707442      4.822202
  C      -2.387008     -7.016599      3.564272
  H      -1.548019     -7.627690      5.421595
  H      -0.597480     -6.369965      4.607849
  H      -3.344218     -7.490244      3.818860
  H      -1.828123     -7.687271      2.891301
  H      -5.918115     -5.922970      1.786337
  H      -5.281545     -6.708144      3.234565
  H      -3.717713     -5.243712      1.067280
  H      -3.635462     -6.994064      1.416824
  H      -0.859277     -3.297958      1.459065
  H      -2.229892     -3.994928      0.585770
  H      -0.691262     -5.124924      2.947877
  H      -1.140708     -5.919311      1.409179
  C      -3.183329     -1.967674      1.945527
  C      -2.820721     -1.520984      0.635477
  C      -3.304555     -0.362312      0.060803
  C      -2.911930     -0.103214     -1.355853
  O      -1.963869     -0.660986     -1.893632
  C      -4.204706      0.489320      0.787307
  C      -4.716108      1.782080      0.321898
  O      -4.382914      2.379399     -0.695868
  C      -4.549957      0.102178      2.071123
  C      -4.061773     -1.074529      2.680003
  C      -4.412655     -1.294317      4.021725
  O      -4.072128     -2.309017      4.712100
  C      -6.288049     -3.852401      3.187584
  C      -6.820163     -3.217021      4.342370
  C      -8.023571     -2.522554      4.362043
  C      -8.381126     -1.973827      5.690972
  O      -9.350908     -1.287632      5.976800
  C      -8.802343     -2.405669      3.167877
  C     -10.109905     -1.729077      3.074821
  O     -10.765844     -1.677650      2.035006
  C      -8.255055     -2.953822      2.010118
  C      -7.021841     -3.621327      1.958498
  C      -6.505170     -3.778699      0.595701
  O      -5.363620     -4.080853      0.251239
  C      -2.076802     -5.527111      6.842918
  C      -0.946290     -6.161268      7.447871
  C      -0.588858     -5.952400      8.765702
  C       0.610821     -6.699179      9.261381
  O       1.505740     -7.073467      8.518932
  C      -1.389326     -5.126052      9.621216
  C      -1.029301     -4.776555     10.995149
  O       0.044165     -5.014491     11.539946
  C      -2.549443     -4.582514      9.085583
  C      -2.900723     -4.741064      7.735625
  C      -4.177944     -4.306735      7.300843
  O      -4.570721     -4.312196      6.109538
  H      -2.150586     -2.106862      0.011100
  H      -3.550482      0.611483     -1.911801
  H      -5.467753      2.232018      1.019338
  H      -5.212118      0.745908      2.658034
  H      -5.030971     -0.543214      4.536458
  H      -6.280121     -3.351831      5.277288
  H      -7.634511     -2.246654      6.481166
  H     -10.482182     -1.257296      4.005866
  H      -8.806947     -2.800603      1.077811
  H      -7.260854     -3.510626     -0.182426
  H      -0.288626     -6.801687      6.862826
  H       0.627094     -6.921767     10.347423
  H      -1.834260     -4.227347     11.545136
  H      -3.209064     -3.989543      9.726787
  H      -4.910952     -4.005659      8.072495
  N      -1.498024     -3.341493      4.876968
  H      -0.846745     -3.702155      5.573345
  H      -1.209198     -2.414580      4.563990
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784762006211
  N      -2.710859     -3.117231      2.455812
  C      -1.743980     -3.844685      1.622915
  C      -1.454306     -5.201981      2.223588
  N      -2.694447     -5.723459      2.858723
  C      -3.767655     -5.938502      1.839920
  C      -5.112447     -5.827750      2.511807
  N      -5.169477     -4.612741      3.325764
  Mo     -3.279944     -4.112357      4.293408
  N      -2.398272     -5.677799      5.543874
  C      -1.663839     -6.718281      4.826504
  C      -2.417340     -7.003621      3.558672
  H      -1.613869     -7.644168      5.420772
  H      -0.623335     -6.408597      4.624407
  H      -3.385846     -7.462572      3.796372
  H      -1.861888     -7.677170      2.885702
  H      -5.904846     -5.872852      1.755849
  H      -5.274529     -6.690459      3.186882
  H      -3.693534     -5.166554      1.072612
  H      -3.619693     -6.927741      1.375890
  H      -0.800940     -3.279329      1.535934
  H      -2.137517     -3.964845      0.602079
  H      -0.685445     -5.125640      2.999150
  H      -1.109857     -5.906693      1.446607
  C      -3.166312     -1.963018      1.930338
  C      -2.774461     -1.516061      0.629067
  C      -3.272755     -0.376707      0.029159
  C      -2.841382     -0.117736     -1.376231
  O      -1.875923     -0.671626     -1.886619
  C      -4.219077      0.455736      0.719968
  C      -4.759473      1.727627      0.228879
  O      -4.425559      2.325838     -0.787992
  C      -4.587303      0.072556      1.998567
  C      -4.083548     -1.083598      2.633657
  C      -4.444645     -1.291720      3.974298
  O      -4.077071     -2.283590      4.683740
  C      -6.293707     -3.842729      3.203316
  C      -6.829289     -3.227790      4.367291
  C      -8.041523     -2.548984      4.399145
  C      -8.406202     -2.029463      5.738083
  O      -9.393027     -1.375480      6.040256
  C      -8.823761     -2.423063      3.208522
  C     -10.136900     -1.755980      3.125229
  O     -10.795389     -1.699429      2.087269
  C      -8.269830     -2.944161      2.041326
  C      -7.029533     -3.597031      1.978030
  C      -6.510248     -3.720526      0.612067
  O      -5.366063     -4.006758      0.263138
  C      -2.084294     -5.528902      6.846408
  C      -0.964872     -6.187512      7.446355
  C      -0.595647     -5.984717      8.761794
  C       0.590053     -6.756410      9.252523
  O       1.474779     -7.148379      8.507090
  C      -1.373625     -5.140563      9.620892
  C      -0.995369     -4.795708     10.990969
  O       0.079305     -5.051231     11.525331
  C      -2.524548     -4.573067      9.091476
  C      -2.886186     -4.724379      7.743376
  C      -4.153445     -4.258787      7.313783
  O      -4.550340     -4.255151      6.123656
  H      -2.067670     -2.085913      0.030636
  H      -3.467271      0.593723     -1.950282
  H      -5.536906      2.162077      0.907771
  H      -5.280885      0.704995      2.561008
  H      -5.087780     -0.550046      4.472104
  H      -6.285791     -3.367022      5.299514
  H      -7.650840     -2.297580      6.521608
  H     -10.509945     -1.293265      4.060467
  H      -8.822071     -2.779032      1.111265
  H      -7.266360     -3.441528     -0.161639
  H      -0.325319     -6.843703      6.858965
  H       0.607324     -6.977932     10.338865
  H      -1.784659     -4.231548     11.548396
  H      -3.167464     -3.965381      9.735934
  H      -4.876413     -3.937831      8.086794
  N      -1.503725     -3.323106      4.906996
  H      -0.859311     -3.686893      5.608185
  H      -1.216382     -2.389444      4.613038
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.783839510064
  N      -2.687884     -3.101000      2.442355
  C      -1.713288     -3.829396      1.620180
  C      -1.432414     -5.186573      2.223563
  N      -2.674340     -5.685908      2.860459
  C      -3.739730     -5.904364      1.829779
  C      -5.093612     -5.795080      2.494029
  N      -5.162585     -4.593082      3.333095
  Mo     -3.269689     -4.079773      4.288891
  N      -2.398032     -5.649355      5.535486
  C      -1.672394     -6.708647      4.826917
  C      -2.424425     -6.974497      3.559745
  H      -1.653577     -7.629880      5.429056
  H      -0.625076     -6.416089      4.633304
  H      -3.398656     -7.412831      3.812007
  H      -1.889515     -7.661837      2.884416
  H      -5.875121     -5.825820      1.723254
  H      -5.270782     -6.658059      3.164245
  H      -3.667623     -5.120965      1.071567
  H      -3.570249     -6.880149      1.348102
  H      -0.767893     -3.273213      1.512057
  H      -2.113858     -3.958992      0.596968
  H      -0.659065     -5.114997      2.995763
  H      -1.087405     -5.891129      1.448003
  C      -3.145127     -1.957244      1.898731
  C      -2.743261     -1.513389      0.603184
  C      -3.259488     -0.389201     -0.012583
  C      -2.819472     -0.143802     -1.417255
  O      -1.813560     -0.657126     -1.889396
  C      -4.222020      0.432390      0.660430
  C      -4.768002      1.691593      0.144258
  O      -4.413322      2.273623     -0.875084
  C      -4.588306      0.064901      1.945505
  C      -4.064377     -1.075426      2.590986
  C      -4.418458     -1.271622      3.932176
  O      -4.041279     -2.259953      4.644657
  C      -6.290832     -3.828548      3.233784
  C      -6.838980     -3.250271      4.412040
  C      -8.056300     -2.581265      4.453415
  C      -8.419787     -2.077622      5.798674
  O      -9.398053     -1.409408      6.099340
  C      -8.839106     -2.444594      3.262227
  C     -10.164944     -1.802576      3.201355
  O     -10.841068     -1.755897      2.173913
  C      -8.283166     -2.943007      2.086087
  C      -7.031957     -3.574144      2.015529
  C      -6.503824     -3.674538      0.653432
  O      -5.347420     -3.918933      0.308990
  C      -2.090409     -5.510722      6.838793
  C      -0.981522     -6.184754      7.442352
  C      -0.620749     -6.006543      8.762850
  C       0.550982     -6.806430      9.246782
  O       1.437442     -7.189172      8.498062
  C      -1.392880     -5.160618      9.627495
  C      -1.035152     -4.846677     11.010508
  O       0.014562     -5.146622     11.571325
  C      -2.529141     -4.568514      9.092508
  C      -2.886793     -4.702431      7.740206
  C      -4.151851     -4.220549      7.323161
  O      -4.560055     -4.208372      6.138292
  H      -2.009330     -2.070233      0.026117
  H      -3.471377      0.511102     -2.028644
  H      -5.566767      2.124057      0.798410
  H      -5.292293      0.692349      2.500180
  H      -5.064977     -0.530452      4.424297
  H      -6.280550     -3.405516      5.333948
  H      -7.662362     -2.354745      6.576068
  H     -10.539202     -1.373029      4.152022
  H      -8.844766     -2.776238      1.161769
  H      -7.265623     -3.411048     -0.121322
  H      -0.339657     -6.837765      6.852872
  H       0.548752     -7.057931     10.326315
  H      -1.821637     -4.261623     11.550803
  H      -3.170732     -3.955045      9.732533
  H      -4.860896     -3.898309      8.109257
  N      -1.495720     -3.301319      4.913209
  H      -0.858737     -3.672116      5.616516
  H      -1.231740     -2.365997      4.602702
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784682697436
  N      -2.678318     -3.094685      2.452788
  C      -1.682967     -3.818359      1.651076
  C      -1.421142     -5.180313      2.253221
  N      -2.678915     -5.680933      2.863046
  C      -3.735746     -5.874384      1.820984
  C      -5.092874     -5.774587      2.476286
  N      -5.160348     -4.584858      3.330617
  Mo     -3.271307     -4.076355      4.295010
  N      -2.406571     -5.654657      5.542357
  C      -1.697322     -6.720801      4.831699
  C      -2.443592     -6.974234      3.556765
  H      -1.693020     -7.646635      5.427741
  H      -0.643564     -6.448666      4.644026
  H      -3.423780     -7.409065      3.790620
  H      -1.903236     -7.658791      2.882726
  H      -5.871705     -5.792522      1.703924
  H      -5.272351     -6.652128      3.126813
  H      -3.652733     -5.080809      1.074958
  H      -3.573256     -6.847789      1.330425
  H      -0.734803     -3.259855      1.584303
  H      -2.050198     -3.938717      0.616792
  H      -0.664591     -5.118205      3.042062
  H      -1.068666     -5.885165      1.480606
  C      -3.141933     -1.958997      1.898767
  C      -2.721269     -1.512806      0.608691
  C      -3.247833     -0.404155     -0.025412
  C      -2.776591     -0.149032     -1.418582
  O      -1.777452     -0.681208     -1.884846
  C      -4.247334      0.398547      0.620835
  C      -4.827154      1.636853      0.089249
  O      -4.493066      2.223694     -0.934104
  C      -4.630610      0.028914      1.899865
  C      -4.095599     -1.093729      2.567011
  C      -4.459505     -1.281526      3.907857
  O      -4.061522     -2.246247      4.639570
  C      -6.292068     -3.822525      3.235986
  C      -6.841606     -3.256813      4.418680
  C      -8.060937     -2.591381      4.465873
  C      -8.434524     -2.113945      5.817944
  O      -9.425075     -1.469771      6.129882
  C      -8.839146     -2.436391      3.275039
  C     -10.161366     -1.786009      3.213036
  O     -10.824928     -1.713246      2.179165
  C      -8.275611     -2.913436      2.093537
  C      -7.025810     -3.546585      2.017351
  C      -6.493175     -3.622528      0.654116
  O      -5.340036     -3.879242      0.308966
  C      -2.090133     -5.517925      6.844678
  C      -0.988027     -6.207065      7.443269
  C      -0.616111     -6.026539      8.760691
  C       0.546996     -6.837901      9.243985
  O       1.420250     -7.246097      8.493381
  C      -1.372474     -5.167767      9.626120
  C      -0.995347     -4.847374     11.002522
  O       0.063510     -5.143969     11.547463
  C      -2.505781     -4.565280      9.097576
  C      -2.871693     -4.698404      7.747845
  C      -4.128781     -4.198705      7.329687
  O      -4.535435     -4.181632      6.143330
  H      -1.964079     -2.056105      0.048239
  H      -3.399270      0.537385     -2.025491
  H      -5.637787      2.051927      0.740577
  H      -5.360778      0.644013      2.434406
  H      -5.127891     -0.548937      4.384318
  H      -6.290640     -3.419277      5.343513
  H      -7.678541     -2.396625      6.595101
  H     -10.540996     -1.363752      4.164791
  H      -8.828686     -2.726920      1.167920
  H      -7.246735     -3.330995     -0.118033
  H      -0.362690     -6.874713      6.852911
  H       0.554391     -7.072652     10.327433
  H      -1.772564     -4.260853     11.554213
  H      -3.135085     -3.943829      9.742207
  H      -4.835396     -3.862317      8.111517
  N      -1.506901     -3.286519      4.932853
  H      -0.872871     -3.653552      5.641225
  H      -1.237799     -2.346503      4.641457
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.784943800915
  N      -2.662124     -3.083451      2.462216
  C      -1.644967     -3.801976      1.683417
  C      -1.406187     -5.170152      2.282428
  N      -2.680094     -5.663620      2.867444
  C      -3.727465     -5.833202      1.813143
  C      -5.088352     -5.744082      2.459194
  N      -5.157025     -4.569224      3.332973
  Mo     -3.268900     -4.062517      4.302988
  N      -2.415209     -5.652274      5.547637
  C      -1.724733     -6.728625      4.835280
  C      -2.467135     -6.964036      3.553682
  H      -1.740904     -7.657804      5.426186
  H      -0.664381     -6.478662      4.654677
  H      -3.454848     -7.388271      3.774130
  H      -1.928938     -7.649757      2.879009
  H      -5.862648     -5.747143      1.683046
  H      -5.272416     -6.634501      3.090697
  H      -3.636399     -5.026501      1.082560
  H      -3.565747     -6.799816      1.308374
  H      -0.694227     -3.244494      1.653357
  H      -1.979984     -3.913148      0.638379
  H      -0.664150     -5.120663      3.085449
  H      -1.048520     -5.875390      1.512225
  C      -3.132944     -1.958729      1.892903
  C      -2.691558     -1.509304      0.610373
  C      -3.233251     -0.420891     -0.045975
  C      -2.730323     -0.157265     -1.426568
  O      -1.722247     -0.688027     -1.875244
  C      -4.273191      0.357126      0.568319
  C      -4.888334      1.568336      0.012960
  O      -4.568824      2.153877     -1.015671
  C      -4.671592     -0.010593      1.842955
  C      -4.120324     -1.110444      2.534129
  C      -4.493087     -1.287876      3.873964
  O      -4.072360     -2.227359      4.625166
  C      -6.292787     -3.810873      3.245993
  C      -6.847514     -3.262542      4.433820
  C      -8.070931     -2.604698      4.486255
  C      -8.454439     -2.153106      5.844487
  O      -9.456980     -1.532575      6.165670
  C      -8.845206     -2.435066      3.295178
  C     -10.167912     -1.785052      3.234740
  O     -10.824619     -1.696941      2.197734
  C      -8.273048     -2.889250      2.108750
  C      -7.020895     -3.517008      2.027819
  C      -6.480990     -3.565765      0.665463
  O      -5.327612     -3.822121      0.320903
  C      -2.090669     -5.521144      6.849197
  C      -0.998415     -6.230298      7.442643
  C      -0.616597     -6.055340      8.758032
  C       0.533743     -6.886376      9.237338
  O       1.394320     -7.315094      8.483599
  C      -1.353800     -5.183482      9.626860
  C      -0.961184     -4.867071     10.999815
  O       0.099159     -5.176117     11.534765
  C      -2.479316     -4.562201      9.104450
  C      -2.853519     -4.688454      7.756335
  C      -4.101100     -4.163762      7.342249
  O      -4.510734     -4.137921      6.156540
  H      -1.904601     -2.033372      0.072672
  H      -3.336875      0.537550     -2.039902
  H      -5.717110      1.964619      0.653344
  H      -5.430195      0.589063      2.355141
  H      -5.184287     -0.565546      4.333688
  H      -6.300159     -3.432155      5.359308
  H      -7.697147     -2.437529      6.619859
  H     -10.552592     -1.372906      4.188807
  H      -8.820461     -2.687468      1.182994
  H      -7.228660     -3.254918     -0.104577
  H      -0.389441     -6.910779      6.850164
  H       0.545607     -7.114624     10.322224
  H      -1.725464     -4.270707     11.558851
  H      -3.094141     -3.930430      9.753071
  H      -4.799195     -3.811573      8.124494
  N      -1.514183     -3.265623      4.956050
  H      -0.882128     -3.633504      5.665954
  H      -1.247037     -2.320337      4.680447
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785128357886
  N      -2.641138     -3.067027      2.472379
  C      -1.600546     -3.778615      1.718977
  C      -1.384758     -5.153814      2.312894
  N      -2.674724     -5.640870      2.870861
  C      -3.711281     -5.790000      1.804168
  C      -5.077460     -5.709045      2.438150
  N      -5.148212     -4.550214      3.332119
  Mo     -3.263616     -4.045061      4.310264
  N      -2.418151     -5.644273      5.551316
  C      -1.747686     -6.731684      4.837854
  C      -2.484929     -6.948111      3.549112
  H      -1.785687     -7.663665      5.423410
  H      -0.681152     -6.504068      4.665240
  H      -3.480364     -7.360663      3.755353
  H      -1.949146     -7.635510      2.874127
  H      -5.844561     -5.693744      1.656197
  H      -5.270821     -6.612302      3.048382
  H      -3.612996     -4.973392      1.085903
  H      -3.549860     -6.751526      1.289143
  H      -0.649177     -3.221324      1.728955
  H      -1.901305     -3.879543      0.664121
  H      -0.659188     -5.118342      3.131233
  H      -1.021599     -5.858769      1.544749
  C      -3.124632     -1.958330      1.884333
  C      -2.663751     -1.506667      0.608993
  C      -3.226869     -0.447317     -0.075490
  C      -2.688918     -0.173446     -1.441109
  O      -1.667443     -0.697675     -1.867881
  C      -4.313703      0.298260      0.500738
  C      -4.976366      1.468973     -0.087477
  O      -4.682465      2.045465     -1.128634
  C      -4.724145     -0.063596      1.773314
  C      -4.149757     -1.131589      2.494804
  C      -4.530975     -1.295426      3.834555
  O      -4.084159     -2.203586      4.608382
  C      -6.289315     -3.797136      3.256533
  C      -6.848568     -3.275330      4.453305
  C      -8.073303     -2.620512      4.515641
  C      -8.464867     -2.202398      5.882190
  O      -9.473069     -1.597463      6.214985
  C      -8.841425     -2.422062      3.325440
  C     -10.162649     -1.767809      3.271327
  O     -10.808839     -1.647937      2.231033
  C      -8.261899     -2.845770      2.131420
  C      -7.010370     -3.473460      2.041167
  C      -6.463658     -3.487679      0.680286
  O      -5.313073     -3.752088      0.333355
  C      -2.088847     -5.521860      6.853270
  C      -1.010343     -6.254560      7.443318
  C      -0.623449     -6.090692      8.758749
  C       0.509545     -6.945496      9.236022
  O       1.355202     -7.399916      8.480486
  C      -1.342638     -5.207373      9.630990
  C      -0.941699     -4.901873     11.004131
  O       0.114345     -5.230959     11.535347
  C      -2.456306     -4.563024      9.112195
  C      -2.834081     -4.677544      7.763937
  C      -4.069180     -4.124675      7.351805
  O      -4.479490     -4.086906      6.165919
  H      -1.842399     -2.005605      0.098861
  H      -3.281149      0.526044     -2.062806
  H      -5.824044      1.843008      0.541763
  H      -5.515799      0.515333      2.258853
  H      -5.248123     -0.585788      4.274735
  H      -6.306272     -3.461243      5.378452
  H      -7.711168     -2.503271      6.654962
  H     -10.553928     -1.377289      4.231698
  H      -8.802366     -2.619213      1.207376
  H      -7.202608     -3.143843     -0.083705
  H      -0.417249     -6.947208      6.849225
  H       0.524702     -7.165660     10.322565
  H      -1.693555     -4.293784     11.567235
  H      -3.057405     -3.922147      9.764756
  H      -4.759035     -3.755699      8.133192
  N      -1.522914     -3.235476      4.982021
  H      -0.890797     -3.605674      5.690903
  H      -1.258876     -2.284420      4.724650
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785209727831
  N      -2.633644     -3.061064      2.477856
  C      -1.585544     -3.770938      1.734009
  C      -1.381204     -5.150435      2.323665
  N      -2.677648     -5.632268      2.872816
  C      -3.711979     -5.775745      1.804245
  C      -5.078222     -5.697152      2.435362
  N      -5.149177     -4.542808      3.334646
  Mo     -3.264025     -4.035162      4.314727
  N      -2.418933     -5.637632      5.552848
  C      -1.758055     -6.729909      4.838494
  C      -2.497533     -6.940633      3.548835
  H      -1.802729     -7.662212      5.422877
  H      -0.689845     -6.509640      4.666651
  H      -3.496362     -7.346289      3.752265
  H      -1.965867     -7.631246      2.873755
  H      -5.842748     -5.675169      1.651667
  H      -5.276291     -6.604456      3.038331
  H      -3.614590     -4.957371      1.088411
  H      -3.551727     -6.736178      1.286604
  H      -0.633576     -3.215235      1.762918
  H      -1.872068     -3.863954      0.675793
  H      -0.661482     -5.123205      3.147442
  H      -1.018641     -5.855463      1.555136
  C      -3.118662     -1.956765      1.882262
  C      -2.645816     -1.502807      0.610826
  C      -3.212271     -0.451734     -0.083776
  C      -2.653548     -0.163819     -1.438243
  O      -1.620894     -0.676413     -1.852981
  C      -4.317416      0.280770      0.475474
  C      -4.997429      1.432558     -0.130133
  O      -4.715123      1.998096     -1.180449
  C      -4.734763     -0.078137      1.746287
  C      -4.155671     -1.135326      2.479948
  C      -4.546662     -1.296009      3.817314
  O      -4.098066     -2.194192      4.602038
  C      -6.293854     -3.794463      3.261626
  C      -6.854102     -3.277798      4.459729
  C      -8.080762     -2.626791      4.524577
  C      -8.475339     -2.218707      5.893282
  O      -9.489291     -1.626690      6.231641
  C      -8.848483     -2.423984      3.334893
  C     -10.170011     -1.769840      3.280755
  O     -10.814517     -1.647155      2.239739
  C      -8.267062     -2.840679      2.139509
  C      -7.015188     -3.467153      2.046521
  C      -6.469168     -3.475947      0.685207
  O      -5.322081     -3.749191      0.334655
  C      -2.085171     -5.518697      6.854533
  C      -1.010726     -6.260809      7.440585
  C      -0.620976     -6.103790      8.755968
  C       0.505399     -6.968618      9.229998
  O       1.348988     -7.425273      8.473596
  C      -1.332556     -5.218170      9.631924
  C      -0.927367     -4.921518     11.005800
  O       0.126275     -5.262961     11.533868
  C      -2.441520     -4.563306      9.116768
  C      -2.821504     -4.670690      7.768458
  C      -4.051570     -4.105241      7.359122
  O      -4.463305     -4.059131      6.174010
  H      -1.810402     -1.991468      0.113661
  H      -3.241324      0.536845     -2.062992
  H      -5.850330      1.802910      0.494385
  H      -5.538824      0.493227      2.220320
  H      -5.275035     -0.591151      4.247173
  H      -6.313488     -3.463758      5.385446
  H      -7.719064     -2.518206      6.664270
  H     -10.561301     -1.378356      4.240607
  H      -8.806466     -2.610332      1.215820
  H      -7.205920     -3.120758     -0.075549
  H      -0.423815     -6.956104      6.843753
  H       0.519081     -7.193167     10.315685
  H      -1.672028     -4.308028     11.572450
  H      -3.035947     -3.919801      9.772862
  H      -4.736970     -3.730730      8.141663
  N      -1.529706     -3.216825      4.989835
  H      -0.891843     -3.589269      5.692433
  H      -1.267017     -2.263445      4.740519
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785283486533
  N      -2.621372     -3.048335      2.481340
  C      -1.556046     -3.755966      1.759572
  C      -1.370696     -5.140733      2.344509
  N      -2.678552     -5.614404      2.872260
  C      -3.701445     -5.745187      1.792872
  C      -5.072751     -5.673355      2.414669
  N      -5.147508     -4.534149      3.332806
  Mo     -3.267352     -4.015905      4.313841
  N      -2.425807     -5.623558      5.550927
  C      -1.784595     -6.729493      4.838932
  C      -2.521030     -6.926408      3.545264
  H      -1.850474     -7.660771      5.422946
  H      -0.711289     -6.530964      4.672665
  H      -3.526671     -7.318093      3.741828
  H      -1.995886     -7.623829      2.871909
  H      -5.829233     -5.633255      1.624277
  H      -5.282277     -6.590938      2.997965
  H      -3.599626     -4.919775      1.085264
  H      -3.538784     -6.700739      1.266782
  H      -0.604293     -3.202391      1.820161
  H      -1.816030     -3.839911      0.694590
  H      -0.663967     -5.125129      3.179582
  H      -1.003849     -5.845154      1.577404
  C      -3.107023     -1.953281      1.871223
  C      -2.612122     -1.500002      0.608621
  C      -3.182889     -0.468597     -0.109013
  C      -2.583353     -0.172527     -1.444063
  O      -1.541711     -0.688795     -1.832415
  C      -4.318962      0.244867      0.415801
  C      -5.027003      1.362148     -0.222563
  O      -4.763912      1.905543     -1.289346
  C      -4.751599     -0.105372      1.684698
  C      -4.166073     -1.141714      2.442981
  C      -4.573289     -1.292972      3.777185
  O      -4.119322     -2.173505      4.578847
  C      -6.299250     -3.793051      3.274312
  C      -6.864037     -3.310313      4.483697
  C      -8.093771     -2.666280      4.562844
  C      -8.496114     -2.299624      5.940814
  O      -9.516376     -1.726598      6.292675
  C      -8.857874     -2.432350      3.376858
  C     -10.180057     -1.777885      3.335533
  O     -10.819982     -1.626351      2.295615
  C      -8.270820     -2.812569      2.172314
  C      -7.017566     -3.434210      2.065779
  C      -6.468153     -3.404962      0.705955
  O      -5.323551     -3.679253      0.348634
  C      -2.086540     -5.508860      6.851925
  C      -1.021131     -6.267168      7.434385
  C      -0.626987     -6.118806      8.749341
  C       0.486587     -7.001532      9.220063
  O       1.324246     -7.466906      8.462421
  C      -1.324332     -5.225066      9.628555
  C      -0.912653     -4.938606     11.002749
  O       0.136424     -5.298117     11.527864
  C      -2.424384     -4.552919      9.117027
  C      -2.808392     -4.652023      7.769051
  C      -4.030328     -4.066979      7.364080
  O      -4.444877     -4.011875      6.180434
  H      -1.751614     -1.971828      0.138396
  H      -3.147301      0.539414     -2.077663
  H      -5.889189      1.726560      0.392920
  H      -5.576483      0.454604      2.136026
  H      -5.319236     -0.595423      4.188996
  H      -6.325322     -3.515466      5.406461
  H      -7.740157     -2.614650      6.705993
  H     -10.574659     -1.410997      4.303760
  H      -8.806437     -2.556325      1.253279
  H      -7.199650     -3.017956     -0.044235
  H      -0.445891     -6.969887      6.835033
  H       0.496116     -7.231904     10.304587
  H      -1.646655     -4.315498     11.572695
  H      -3.007471     -3.902350      9.776310
  H      -4.707568     -3.682157      8.148638
  N      -1.544145     -3.191942      5.007567
  H      -0.911708     -3.564739      5.714990
  H      -1.278420     -2.237456      4.766025
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785409345157
  N      -2.619210     -3.048679      2.480366
  C      -1.550112     -3.756967      1.765498
  C      -1.371198     -5.142998      2.348944
  N      -2.681796     -5.610506      2.873084
  C      -3.701510     -5.739013      1.789933
  C      -5.076309     -5.665189      2.405110
  N      -5.151447     -4.532231      3.332168
  Mo     -3.273632     -4.008218      4.312042
  N      -2.424795     -5.612793      5.550379
  C      -1.794239     -6.727844      4.841664
  C      -2.532701     -6.921683      3.549126
  H      -1.869614     -7.656105      5.429225
  H      -0.719186     -6.539671      4.675247
  H      -3.540599     -7.305642      3.748995
  H      -2.014245     -7.625570      2.877239
  H      -5.825540     -5.612372      1.608495
  H      -5.298648     -6.586130      2.978148
  H      -3.597611     -4.912773      1.082984
  H      -3.537410     -6.693457      1.262416
  H      -0.597894     -3.205331      1.835642
  H      -1.803583     -3.837310      0.698854
  H      -0.666471     -5.131714      3.185838
  H      -1.005326     -5.847552      1.581640
  C      -3.100929     -1.954618      1.864741
  C      -2.593993     -1.499589      0.606540
  C      -3.161912     -0.471200     -0.118265
  C      -2.539293     -0.160384     -1.439485
  O      -1.492363     -0.675060     -1.815797
  C      -4.307557      0.236586      0.393211
  C      -5.026314      1.338094     -0.260425
  O      -4.777290      1.861760     -1.340385
  C      -4.746513     -0.109735      1.660659
  C      -4.163489     -1.141754      2.426561
  C      -4.582118     -1.289666      3.757073
  O      -4.137329     -2.165378      4.568767
  C      -6.306735     -3.795850      3.281580
  C      -6.874336     -3.329142      4.495451
  C      -8.104972     -2.687360      4.580175
  C      -8.511555     -2.338499      5.961257
  O      -9.532871     -1.769656      6.317050
  C      -8.866280     -2.439165      3.395264
  C     -10.188628     -1.784312      3.359516
  O     -10.827489     -1.621906      2.320675
  C      -8.277119     -2.804847      2.187382
  C      -7.023610     -3.425434      2.075592
  C      -6.473888     -3.388699      0.716099
  O      -5.332659     -3.671492      0.354662
  C      -2.082552     -5.499873      6.850487
  C      -1.018975     -6.263201      7.430503
  C      -0.624405     -6.120780      8.745864
  C       0.485655     -7.009646      9.213346
  O       1.325348     -7.470062      8.454916
  C      -1.318136     -5.226892      9.627821
  C      -0.907262     -4.948822     11.004023
  O       0.136990     -5.319911     11.530715
  C      -2.414718     -4.547892      9.117852
  C      -2.799487     -4.642228      7.769535
  C      -4.019162     -4.051368      7.367337
  O      -4.436688     -3.990306      6.184944
  H      -1.722193     -1.963414      0.149428
  H      -3.088950      0.563229     -2.072269
  H      -5.886437      1.707910      0.354824
  H      -5.576180      0.448820      2.104717
  H      -5.331868     -0.589900      4.158381
  H      -6.336496     -3.542976      5.416858
  H      -7.757229     -2.662201      6.724447
  H     -10.584138     -1.427922      4.331375
  H      -8.811477     -2.538932      1.270394
  H      -7.202754     -2.988391     -0.029807
  H      -0.445810     -6.965335      6.828543
  H       0.489082     -7.251149     10.295494
  H      -1.637432     -4.321426     11.574185
  H      -2.994305     -3.895991      9.778848
  H      -4.692680     -3.665122      8.154405
  N      -1.557284     -3.170385      5.004075
  H      -0.926100     -3.535679      5.716507
  H      -1.294543     -2.216060      4.758339
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785416379614
  N      -2.613032     -3.053720      2.476579
  C      -1.542182     -3.765118      1.767805
  C      -1.372960     -5.153595      2.348546
  N      -2.686991     -5.608841      2.872871
  C      -3.705342     -5.733284      1.786938
  C      -5.082804     -5.655505      2.396850
  N      -5.157081     -4.523331      3.325148
  Mo     -3.281604     -4.001684      4.306238
  N      -2.430434     -5.602583      5.547061
  C      -1.813903     -6.731000      4.844371
  C      -2.552849     -6.919301      3.552967
  H      -1.900428     -7.654535      5.437633
  H      -0.737312     -6.556408      4.676721
  H      -3.564699     -7.291260      3.755447
  H      -2.043413     -7.631920      2.883544
  H      -5.825295     -5.595849      1.593940
  H      -5.315786     -6.574958      2.967299
  H      -3.597940     -4.905172      1.083801
  H      -3.540921     -6.685655      1.255935
  H      -0.588557     -3.216966      1.845013
  H      -1.790153     -3.840974      0.699739
  H      -0.667283     -5.146970      3.184974
  H      -1.012169     -5.859539      1.580690
  C      -3.083213     -1.955530      1.858284
  C      -2.564234     -1.500958      0.603805
  C      -3.121405     -0.467726     -0.124315
  C      -2.481049     -0.146103     -1.434752
  O      -1.433982     -0.664943     -1.805045
  C      -4.265456      0.245982      0.380053
  C      -4.984265      1.338029     -0.287600
  O      -4.759002      1.820182     -1.391972
  C      -4.710599     -0.094984      1.646312
  C      -4.141117     -1.132934      2.413579
  C      -4.575502     -1.278384      3.738551
  O      -4.152922     -2.157091      4.557887
  C      -6.316667     -3.793375      3.284970
  C      -6.885910     -3.347949      4.505306
  C      -8.125381     -2.724847      4.601748
  C      -8.532182     -2.397111      5.987186
  O      -9.549938     -1.825577      6.349677
  C      -8.894078     -2.475274      3.421106
  C     -10.227299     -1.842428      3.397062
  O     -10.872476     -1.679099      2.362242
  C      -8.303574     -2.818348      2.207425
  C      -7.040827     -3.418723      2.084735
  C      -6.495891     -3.361200      0.724803
  O      -5.350846     -3.618847      0.356277
  C      -2.083867     -5.489297      6.845621
  C      -1.021468     -6.255435      7.424710
  C      -0.622845     -6.112376      8.738859
  C       0.486353     -7.003321      9.203471
  O       1.301252     -7.493471      8.436344
  C      -1.310338     -5.213701      9.620800
  C      -0.895536     -4.933743     10.995311
  O       0.143993     -5.315157     11.524110
  C      -2.405514     -4.531215      9.111967
  C      -2.794287     -4.627556      7.764729
  C      -4.011198     -4.030185      7.365375
  O      -4.431670     -3.964065      6.184176
  H      -1.689593     -1.966780      0.154488
  H      -3.001947      0.611593     -2.051969
  H      -5.848117      1.711466      0.320209
  H      -5.538029      0.469190      2.087222
  H      -5.320624     -0.568563      4.131055
  H      -6.341455     -3.564422      5.422381
  H      -7.757240     -2.692544      6.740989
  H     -10.629051     -1.513605      4.375941
  H      -8.845680     -2.552172      1.295122
  H      -7.233639     -2.960722     -0.012332
  H      -0.451329     -6.959954      6.822641
  H       0.473742     -7.268251     10.279991
  H      -1.623355     -4.303229     11.565006
  H      -2.979616     -3.874162      9.772483
  H      -4.680122     -3.641236      8.154846
  N      -1.572371     -3.153210      5.000922
  H      -0.947913     -3.512023      5.722849
  H      -1.310084     -2.199404      4.752276
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785696271989
  N      -2.615464     -3.058573      2.476194
  C      -1.539800     -3.771051      1.775011
  C      -1.378604     -5.162371      2.350615
  N      -2.694990     -5.606273      2.872579
  C      -3.708310     -5.724244      1.780435
  C      -5.090455     -5.648350      2.384949
  N      -5.167579     -4.523196      3.322172
  Mo     -3.297537     -3.996339      4.300816
  N      -2.440503     -5.593766      5.541507
  C      -1.841466     -6.738532      4.845519
  C      -2.579155     -6.917686      3.555109
  H      -1.943111     -7.656178      5.445366
  H      -0.762745     -6.581860      4.677237
  H      -3.595219     -7.275991      3.760715
  H      -2.080552     -7.639820      2.887834
  H      -5.823852     -5.576269      1.573384
  H      -5.335815     -6.569454      2.946423
  H      -3.597343     -4.889220      1.085843
  H      -3.539498     -6.670240      1.239786
  H      -0.585832     -3.225018      1.860940
  H      -1.781020     -3.841505      0.704426
  H      -0.672310     -5.160757      3.186815
  H      -1.021030     -5.867370      1.581249
  C      -3.072160     -1.955491      1.856722
  C      -2.539083     -1.501813      0.608455
  C      -3.082419     -0.463954     -0.123480
  C      -2.415246     -0.135534     -1.418853
  O      -1.390755     -0.694829     -1.793965
  C      -4.224456      0.258391      0.372228
  C      -4.944809      1.338940     -0.311073
  O      -4.729017      1.795941     -1.428141
  C      -4.677205     -0.076521      1.637833
  C      -4.124155     -1.122518      2.405566
  C      -4.576649     -1.266490      3.724135
  O      -4.180344     -2.152116      4.548233
  C      -6.330188     -3.797451      3.290198
  C      -6.901900     -3.369609      4.514815
  C      -8.145735     -2.755603      4.617922
  C      -8.553943     -2.440750      6.004953
  O      -9.582605     -1.890886      6.371351
  C      -8.915872     -2.500511      3.438456
  C     -10.255450     -1.881223      3.422417
  O     -10.900390     -1.706566      2.389310
  C      -8.323242     -2.826897      2.221317
  C      -7.055667     -3.417139      2.093761
  C      -6.510776     -3.355737      0.735161
  O      -5.367330     -3.618490      0.364162
  C      -2.086988     -5.480624      6.837545
  C      -1.023974     -6.249316      7.412751
  C      -0.618485     -6.106941      8.724870
  C       0.489191     -7.002772      9.183485
  O       1.323393     -7.462984      8.418058
  C      -1.297683     -5.203938      9.608915
  C      -0.875783     -4.922627     10.980865
  O       0.164597     -5.306458     11.506497
  C      -2.393373     -4.518352      9.104435
  C      -2.789752     -4.616260      7.759254
  C      -4.005759     -4.013093      7.367313
  O      -4.432206     -3.940863      6.188817
  H      -1.660545     -1.969830      0.169450
  H      -2.908480      0.643539     -2.031884
  H      -5.786965      1.743899      0.306955
  H      -5.500996      0.494824      2.076018
  H      -5.315592     -0.545799      4.108514
  H      -6.352702     -3.589534      5.428819
  H      -7.784572     -2.753285      6.757347
  H     -10.661230     -1.574118      4.406775
  H      -8.869040     -2.559491      1.311603
  H      -7.252596     -2.959644     -0.000665
  H      -0.458264     -6.955982      6.808732
  H       0.498912     -7.244431     10.265403
  H      -1.597497     -4.284234     11.549581
  H      -2.960799     -3.856761      9.765985
  H      -4.668259     -3.624423      8.162263
  N      -1.596892     -3.140937      5.006089
  H      -0.986984     -3.492697      5.744092
  H      -1.331594     -2.188899      4.752737
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785583339415
  N      -2.621719     -3.054298      2.483586
  C      -1.535210     -3.760241      1.790554
  C      -1.375540     -5.153310      2.364043
  N      -2.694515     -5.600671      2.876340
  C      -3.704001     -5.710431      1.780344
  C      -5.085986     -5.648988      2.386806
  N      -5.168376     -4.531494      3.331912
  Mo     -3.299619     -3.997647      4.307218
  N      -2.444054     -5.598549      5.542841
  C      -1.847491     -6.742862      4.844579
  C      -2.581968     -6.916367      3.551605
  H      -1.951245     -7.661891      5.441982
  H      -0.767682     -6.589126      4.677824
  H      -3.598810     -7.275911      3.750281
  H      -2.080090     -7.634232      2.882101
  H      -5.821824     -5.577320      1.577446
  H      -5.321923     -6.575877      2.942587
  H      -3.594775     -4.865593      1.096544
  H      -3.531003     -6.649575      1.229053
  H      -0.584869     -3.209815      1.886802
  H      -1.764389     -3.830618      0.716961
  H      -0.674340     -5.152472      3.204401
  H      -1.013147     -5.856768      1.595450
  C      -3.084692     -1.955826      1.861759
  C      -2.550677     -1.499350      0.616640
  C      -3.100443     -0.469808     -0.120397
  C      -2.429191     -0.144359     -1.414512
  O      -1.405372     -0.706941     -1.787216
  C      -4.252033      0.243822      0.368798
  C      -4.979674      1.318529     -0.316697
  O      -4.753143      1.791364     -1.425001
  C      -4.708667     -0.094674      1.632972
  C      -4.148621     -1.133819      2.405309
  C      -4.598665     -1.276308      3.725920
  O      -4.189528     -2.156281      4.549799
  C      -6.329919     -3.803653      3.293132
  C      -6.902515     -3.362792      4.512768
  C      -8.142010     -2.738160      4.606254
  C      -8.552571     -2.408442      5.989168
  O      -9.586484     -1.863754      6.348447
  C      -8.904687     -2.483968      3.421624
  C     -10.239476     -1.854799      3.395823
  O     -10.873857     -1.671508      2.357677
  C      -8.308687     -2.821780      2.209149
  C      -7.046376     -3.425044      2.092096
  C      -6.491148     -3.379089      0.737390
  O      -5.347737     -3.660155      0.379965
  C      -2.085553     -5.485637      6.838154
  C      -1.023960     -6.258160      7.409826
  C      -0.610411     -6.114169      8.719421
  C       0.496221     -7.013114      9.174215
  O       1.300646     -7.509654      8.399580
  C      -1.281892     -5.207104      9.605405
  C      -0.850614     -4.921617     10.973682
  O       0.198003     -5.295193     11.490243
  C      -2.378713     -4.519748      9.105895
  C      -2.782295     -4.617999      7.762956
  C      -3.997359     -4.009184      7.376118
  O      -4.426657     -3.936735      6.198780
  H      -1.666344     -1.960104      0.181435
  H      -2.902354      0.656087     -2.015348
  H      -5.811820      1.732153      0.309138
  H      -5.540240      0.469279      2.066247
  H      -5.344690     -0.562847      4.109954
  H      -6.357209     -3.578506      5.430191
  H      -7.797193     -2.737549      6.748603
  H     -10.648342     -1.540881      4.376822
  H      -8.847345     -2.554476      1.295110
  H      -7.219931     -2.974665     -0.006915
  H      -0.465638     -6.970471      6.805443
  H       0.503221     -7.261805     10.254497
  H      -1.566636     -4.278224     11.544023
  H      -2.941623     -3.856629      9.769831
  H      -4.655773     -3.616785      8.172574
  N      -1.602938     -3.145732      5.027123
  H      -0.999077     -3.501458      5.768057
  H      -1.337231     -2.191173      4.783836
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785821301050
  N      -2.616543     -3.056171      2.478948
  C      -1.530703     -3.763378      1.786465
  C      -1.373314     -5.156171      2.362480
  N      -2.693686     -5.602267      2.874750
  C      -3.705614     -5.710683      1.779985
  C      -5.085670     -5.647675      2.387081
  N      -5.166750     -4.526034      3.327450
  Mo     -3.294877     -3.998733      4.304790
  N      -2.445761     -5.600475      5.542133
  C      -1.844883     -6.741287      4.843879
  C      -2.578734     -6.917610      3.549585
  H      -1.944860     -7.661085      5.440606
  H      -0.765229     -6.582948      4.677938
  H      -3.595195     -7.279858      3.744808
  H      -2.073144     -7.632923      2.880117
  H      -5.824723     -5.583384      1.580989
  H      -5.315827     -6.572781      2.948431
  H      -3.596278     -4.866328      1.096205
  H      -3.534865     -6.650993      1.229913
  H      -0.580252     -3.213179      1.882423
  H      -1.758106     -3.835790      0.712975
  H      -0.672633     -5.154804      3.203302
  H      -1.011802     -5.861965      1.595318
  C      -3.079428     -1.957247      1.856379
  C      -2.546055     -1.499691      0.610540
  C      -3.095001     -0.467107     -0.124233
  C      -2.428445     -0.138529     -1.419998
  O      -1.413254     -0.707604     -1.805257
  C      -4.244570      0.247271      0.367404
  C      -4.964217      1.330665     -0.312673
  O      -4.739991      1.799221     -1.423257
  C      -4.703123     -0.094843      1.629165
  C      -4.143996     -1.135521      2.400142
  C      -4.592194     -1.277330      3.721367
  O      -4.181734     -2.156584      4.545237
  C      -6.329777     -3.801135      3.291756
  C      -6.899037     -3.360274      4.513292
  C      -8.141718     -2.743165      4.611269
  C      -8.548152     -2.415692      5.996227
  O      -9.575853     -1.862357      6.359765
  C      -8.910965     -2.494688      3.429700
  C     -10.249771     -1.873913      3.407910
  O     -10.889210     -1.696270      2.371829
  C      -8.317228     -2.829012      2.215176
  C      -7.051930     -3.424601      2.092883
  C      -6.499273     -3.363158      0.737237
  O      -5.350668     -3.619482      0.377888
  C      -2.089388     -5.487191      6.838601
  C      -1.030691     -6.261497      7.412429
  C      -0.618552     -6.116892      8.722551
  C       0.485318     -7.017329      9.180830
  O       1.296658     -7.509428      8.410683
  C      -1.290047     -5.208536      9.606893
  C      -0.859820     -4.922362     10.975428
  O       0.186040     -5.300030     11.494419
  C      -2.385096     -4.520004      9.105479
  C      -2.786201     -4.617651      7.761833
  C      -3.998582     -4.005492      7.371386
  O      -4.424454     -3.932832      6.192639
  H      -1.663605     -1.961358      0.172521
  H      -2.909696      0.657259     -2.020852
  H      -5.809849      1.730776      0.303731
  H      -5.534361      0.469279      2.062974
  H      -5.338236     -0.564202      4.105950
  H      -6.350338     -3.573436      5.429022
  H      -7.777451     -2.720228      6.750578
  H     -10.659188     -1.565146      4.390215
  H      -8.859644     -2.562376      1.303155
  H      -7.232307     -2.958599     -0.002652
  H      -0.473525     -6.976442      6.810288
  H       0.505698     -7.243861     10.265845
  H      -1.578640     -4.283324     11.547187
  H      -2.948798     -3.856726      9.768673
  H      -4.658042     -3.609454      8.165089
  N      -1.598219     -3.145656      5.024128
  H      -0.991202     -3.503640      5.761095
  H      -1.335248     -2.189006      4.786585
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785779840211
  N      -2.612084     -3.059009      2.469536
  C      -1.531166     -3.770883      1.775094
  C      -1.376159     -5.163313      2.352594
  N      -2.695705     -5.604044      2.870620
  C      -3.710393     -5.715962      1.777532
  C      -5.089807     -5.647377      2.384901
  N      -5.169249     -4.519478      3.318717
  Mo     -3.296215     -3.995182      4.295734
  N      -2.449154     -5.593517      5.537630
  C      -1.848172     -6.737134      4.843569
  C      -2.581595     -6.917103      3.549745
  H      -1.948685     -7.654381      5.443933
  H      -0.768575     -6.579058      4.677716
  H      -3.598266     -7.277996      3.746511
  H      -2.076933     -7.634984      2.882392
  H      -5.829189     -5.588313      1.578829
  H      -5.320479     -6.568149      2.953186
  H      -3.600940     -4.874513      1.091038
  H      -3.540489     -6.658213      1.230679
  H      -0.578882     -3.223254      1.867043
  H      -1.761884     -3.843471      0.702351
  H      -0.671880     -5.161894      3.190538
  H      -1.018997     -5.871287      1.585503
  C      -3.064785     -1.954825      1.848032
  C      -2.527262     -1.500628      0.602135
  C      -3.064321     -0.458663     -0.129405
  C      -2.393213     -0.128771     -1.422479
  O      -1.386940     -0.709472     -1.813192
  C      -4.204089      0.267964      0.365216
  C      -4.911323      1.359372     -0.314535
  O      -4.686318      1.818161     -1.429099
  C      -4.665775     -0.071824      1.625942
  C      -4.120054     -1.122524      2.392742
  C      -4.575812     -1.265441      3.710735
  O      -4.182037     -2.152392      4.534198
  C      -6.335689     -3.800414      3.291754
  C      -6.898632     -3.366314      4.518753
  C      -8.147202     -2.763604      4.628631
  C      -8.543224     -2.439542      6.017326
  O      -9.577442     -1.905909      6.391779
  C      -8.930887     -2.525250      3.454299
  C     -10.278368     -1.923303      3.445913
  O     -10.929641     -1.752407      2.416053
  C      -8.344891     -2.852031      2.234136
  C      -7.072874     -3.430426      2.099231
  C      -6.534009     -3.356874      0.738579
  O      -5.389487     -3.608762      0.363331
  C      -2.094443     -5.478951      6.834635
  C      -1.036368     -6.252376      7.410675
  C      -0.626475     -6.107622      8.721597
  C       0.477057     -7.007592      9.181449
  O       1.285194     -7.505086      8.411320
  C      -1.299650     -5.199231      9.604498
  C      -0.873412     -4.912675     10.974309
  O       0.169554     -5.292111     11.497769
  C      -2.393747     -4.510936      9.100456
  C      -2.792237     -4.609057      7.756032
  C      -4.003180     -3.995743      7.363197
  O      -4.427068     -3.921090      6.183944
  H      -1.650664     -1.971720      0.162244
  H      -2.860458      0.681958     -2.014497
  H      -5.750048      1.772277      0.302729
  H      -5.490356      0.500412      2.061659
  H      -5.315130     -0.544646      4.094097
  H      -6.339300     -3.574805      5.429107
  H      -7.767189     -2.747084      6.764950
  H     -10.683179     -1.623209      4.432772
  H      -8.899556     -2.592013      1.327584
  H      -7.288034     -2.985731      0.002251
  H      -0.477184     -6.966910      6.810015
  H       0.495506     -7.234451     10.266361
  H      -1.594507     -4.273881     11.543509
  H      -2.958847     -3.847251      9.762021
  H      -4.663174     -3.599099      8.156148
  N      -1.600760     -3.137905      5.013081
  H      -0.996219     -3.492850      5.753573
  H      -1.339452     -2.181179      4.774075
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785871192156
  N      -2.615864     -3.057597      2.473829
  C      -1.531234     -3.766847      1.782197
  C      -1.377208     -5.160467      2.357211
  N      -2.697189     -5.601478      2.872864
  C      -3.710553     -5.710895      1.778388
  C      -5.090552     -5.647373      2.385917
  N      -5.171795     -4.523440      3.324377
  Mo     -3.299814     -3.994813      4.298821
  N      -2.449432     -5.593267      5.538287
  C      -1.852704     -6.739324      4.843798
  C      -2.585526     -6.916052      3.549728
  H      -1.956766     -7.656208      5.444125
  H      -0.772526     -6.585615      4.678233
  H      -3.602682     -7.275939      3.745616
  H      -2.081658     -7.633639      2.881467
  H      -5.829244     -5.585272      1.579204
  H      -5.321054     -6.570737      2.950006
  H      -3.602055     -4.865827      1.095842
  H      -3.538279     -6.650255      1.227370
  H      -0.580073     -3.218137      1.879017
  H      -1.757784     -3.837588      0.708308
  H      -0.673707     -5.160735      3.195774
  H      -1.019493     -5.867149      1.589281
  C      -3.069175     -1.954711      1.851260
  C      -2.528814     -1.499671      0.607483
  C      -3.066769     -0.460812     -0.127151
  C      -2.387587     -0.128437     -1.415455
  O      -1.387828     -0.719303     -1.808059
  C      -4.211266      0.262522      0.362629
  C      -4.924895      1.346961     -0.321965
  O      -4.704900      1.801113     -1.439423
  C      -4.674936     -0.076881      1.623090
  C      -4.128449     -1.125425      2.392329
  C      -4.586877     -1.268358      3.709591
  O      -4.192264     -2.153436      4.534454
  C      -6.337826     -3.803542      3.294526
  C      -6.903781     -3.366910      4.519120
  C      -8.151109     -2.760456      4.623709
  C      -8.551296     -2.433053      6.010317
  O      -9.579940     -1.884523      6.378651
  C      -8.929550     -2.520696      3.446106
  C     -10.275518     -1.915433      3.432729
  O     -10.922262     -1.742085      2.400459
  C      -8.340129     -2.850335      2.228379
  C      -7.069685     -3.433554      2.099198
  C      -6.525464     -3.368706      0.740425
  O      -5.377856     -3.618695      0.373359
  C      -2.091436     -5.480063      6.834693
  C      -1.033267     -6.255532      7.407733
  C      -0.619941     -6.112806      8.717855
  C       0.483045     -7.015311      9.173964
  O       1.287846     -7.514167      8.401130
  C      -1.289529     -5.204042      9.603194
  C      -0.860315     -4.918668     10.972430
  O       0.184336     -5.297070     11.493241
  C      -2.383815     -4.513763      9.102220
  C      -2.785682     -4.609995      7.758627
  C      -3.995979     -3.993226      7.369585
  O      -4.422421     -3.915684      6.191485
  H      -1.648348     -1.967436      0.171574
  H      -2.842290      0.693334     -2.001749
  H      -5.759603      1.763975      0.297973
  H      -5.502897      0.492769      2.055752
  H      -5.328559     -0.548835      4.090894
  H      -6.347306     -3.574590      5.431447
  H      -7.774169     -2.731798      6.760333
  H     -10.684329     -1.617123      4.418533
  H      -8.890981     -2.590386      1.319471
  H      -7.269483     -2.980096      0.002915
  H      -0.476579     -6.970688      6.805478
  H       0.507858     -7.238019     10.259552
  H      -1.579217     -4.278205     11.542556
  H      -2.946387     -3.849762      9.765597
  H      -4.652999     -3.595866      8.164627
  N      -1.608213     -3.133853      5.020841
  H      -1.007901     -3.486821      5.765832
  H      -1.348572     -2.176150      4.783819
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785865116836
  N      -2.619432     -3.057439      2.475217
  C      -1.534187     -3.765829      1.783090
  C      -1.378201     -5.158934      2.358732
  N      -2.697325     -5.601414      2.874878
  C      -3.711549     -5.710057      1.780998
  C      -5.090481     -5.649890      2.390990
  N      -5.172439     -4.526587      3.330148
  Mo     -3.299268     -3.996218      4.301426
  N      -2.448179     -5.594683      5.539670
  C      -1.850382     -6.739456      4.844166
  C      -2.583059     -6.916765      3.550057
  H      -1.953197     -7.656830      5.444005
  H      -0.770267     -6.584596      4.678461
  H      -3.599384     -7.279350      3.745003
  H      -2.077168     -7.632021      2.880842
  H      -5.831554     -5.590015      1.586338
  H      -5.316691     -6.574002      2.955634
  H      -3.604572     -4.863045      1.100198
  H      -3.538484     -6.648131      1.228080
  H      -0.583686     -3.215758      1.878618
  H      -1.760994     -3.838200      0.709258
  H      -0.674122     -5.158344      3.196829
  H      -1.020289     -5.865637      1.590867
  C      -3.075001     -1.955466      1.852382
  C      -2.536452     -1.499939      0.608220
  C      -3.076179     -0.461897     -0.125959
  C      -2.397917     -0.128836     -1.414556
  O      -1.407692     -0.729631     -1.816025
  C      -4.220686      0.260633      0.364975
  C      -4.934432      1.345797     -0.318414
  O      -4.720777      1.793501     -1.439666
  C      -4.684126     -0.080198      1.625240
  C      -4.135820     -1.128290      2.393947
  C      -4.591562     -1.271328      3.712282
  O      -4.193621     -2.156219      4.535592
  C      -6.336934     -3.804737      3.296302
  C      -6.905009     -3.362279      4.517981
  C      -8.150652     -2.751374      4.616499
  C      -8.553262     -2.416670      6.000790
  O      -9.583517     -1.868317      6.364758
  C      -8.924617     -2.512747      3.435733
  C     -10.269116     -1.904433      3.416599
  O     -10.910427     -1.728067      2.381449
  C      -8.331991     -2.847137      2.220807
  C      -7.063192     -3.435081      2.097844
  C      -6.511507     -3.373016      0.741945
  O      -5.360333     -3.619695      0.383863
  C      -2.088950     -5.482028      6.836144
  C      -1.030370     -6.257751      7.407635
  C      -0.615553     -6.116144      8.717513
  C       0.488235     -7.018711      9.171598
  O       1.286993     -7.523734      8.396453
  C      -1.284490     -5.208370      9.604399
  C      -0.854920     -4.923346     10.973758
  O       0.188859     -5.303030     11.495278
  C      -2.379357     -4.517963      9.104910
  C      -2.782364     -4.612653      7.761572
  C      -3.992343     -3.994121      7.374117
  O      -4.419301     -3.914947      6.196415
  H      -1.655921     -1.966370      0.171249
  H      -2.846806      0.700396     -1.994853
  H      -5.774309      1.756876      0.298454
  H      -5.512693      0.488339      2.058262
  H      -5.333696     -0.553136      4.095132
  H      -6.351768     -3.568858      5.432529
  H      -7.784569     -2.725840      6.755267
  H     -10.680611     -1.603225      4.400424
  H      -8.878611     -2.587134      1.309348
  H      -7.248380     -2.978152      0.000606
  H      -0.474150     -6.972783      6.804775
  H       0.518650     -7.236590     10.257993
  H      -1.576403     -4.287390     11.545738
  H      -2.941857     -3.854954      9.769373
  H      -4.648365     -3.596492      8.169876
  N      -1.608506     -3.134252      5.024947
  H      -1.010851     -3.486218      5.772511
  H      -1.350366     -2.175746      4.789506
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785895522446
  N      -2.618951     -3.057240      2.473004
  C      -1.533781     -3.766137      1.781097
  C      -1.377832     -5.158812      2.357804
  N      -2.696982     -5.601204      2.874188
  C      -3.711954     -5.709694      1.780671
  C      -5.090170     -5.650467      2.391728
  N      -5.172352     -4.526389      3.330019
  Mo     -3.298201     -3.996014      4.300028
  N      -2.448502     -5.594125      5.538942
  C      -1.849430     -6.738152      4.843581
  C      -2.581302     -6.916628      3.548954
  H      -1.951698     -7.655661      5.443317
  H      -0.769287     -6.582374      4.678519
  H      -3.597203     -7.281041      3.742519
  H      -2.073452     -7.630443      2.879711
  H      -5.833060     -5.593339      1.588698
  H      -5.313336     -6.574334      2.958030
  H      -3.605542     -4.862251      1.100364
  H      -3.538739     -6.647651      1.227608
  H      -0.583341     -3.215845      1.875984
  H      -1.760350     -3.839736      0.707362
  H      -0.673621     -5.157887      3.195831
  H      -1.020121     -5.866208      1.590417
  C      -3.074395     -1.955372      1.849410
  C      -2.535357     -1.499791      0.605338
  C      -3.074566     -0.461317     -0.128759
  C      -2.395521     -0.126552     -1.416507
  O      -1.410256     -0.732119     -1.822777
  C      -4.218925      0.261354      0.361950
  C      -4.931725      1.346724     -0.322061
  O      -4.712660      1.797975     -1.440832
  C      -4.683436     -0.079842      1.621602
  C      -4.135920     -1.128443      2.390215
  C      -4.591802     -1.271573      3.708503
  O      -4.193719     -2.156604      4.531385
  C      -6.337324     -3.805674      3.297330
  C      -6.903657     -3.362132      4.519546
  C      -8.149924     -2.752835      4.619349
  C      -8.549959     -2.416159      6.004034
  O      -9.575896     -1.860291      6.368690
  C      -8.926380     -2.516861      3.439710
  C     -10.272321     -1.911732      3.422314
  O     -10.915578     -1.737193      2.388050
  C      -8.335200     -2.851454      2.224119
  C      -7.065682     -3.437365      2.099696
  C      -6.514966     -3.372373      0.743447
  O      -5.364308     -3.619372      0.383995
  C      -2.089912     -5.481919      6.835989
  C      -1.032040     -6.258131      7.407751
  C      -0.617934     -6.117698      8.718093
  C       0.485532     -7.020652      9.172130
  O       1.281416     -7.529656      8.396584
  C      -1.287448     -5.210686      9.605319
  C      -0.860175     -4.926540     10.975726
  O       0.184189     -5.303285     11.498079
  C      -2.381590     -4.519560      9.105276
  C      -2.783473     -4.612755      7.761518
  C      -3.992079     -3.991830      7.373410
  O      -4.417663     -3.910630      6.195406
  H      -1.654987     -1.966211      0.168164
  H      -2.834879      0.713735     -1.988237
  H      -5.764352      1.766679      0.298604
  H      -5.512470      0.488534      2.053972
  H      -5.334069     -0.553570      4.091461
  H      -6.348591     -3.567090      5.433370
  H      -7.776797     -2.718132      6.756866
  H     -10.684322     -1.613687      4.406867
  H      -8.883550     -2.592714      1.313331
  H      -7.255032     -2.985419      0.001166
  H      -0.475407     -6.973143      6.805282
  H       0.521091     -7.231769     10.259672
  H      -1.581584     -4.288700     11.545757
  H      -2.944734     -3.857113      9.769782
  H      -4.648082     -3.593270      8.168722
  N      -1.608872     -3.131927      5.024885
  H      -1.013402     -3.482664      5.774743
  H      -1.352603     -2.172519      4.791210
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785899530704
  N      -2.614847     -3.054948      2.469104
  C      -1.529225     -3.765485      1.779852
  C      -1.377229     -5.158713      2.356115
  N      -2.697804     -5.597996      2.871364
  C      -3.711980     -5.706489      1.776906
  C      -5.090908     -5.646456      2.386452
  N      -5.173104     -4.523161      3.325936
  Mo     -3.299550     -3.990637      4.295049
  N      -2.450237     -5.587522      5.535851
  C      -1.854514     -6.734927      4.842511
  C      -2.585631     -6.912890      3.547492
  H      -1.960938     -7.651069      5.443584
  H      -0.773768     -6.583206      4.678570
  H      -3.602407     -7.274987      3.740866
  H      -2.079030     -7.628602      2.879352
  H      -5.832719     -5.587305      1.582474
  H      -5.316568     -6.570558      2.951367
  H      -3.605040     -4.859457      1.096537
  H      -3.538196     -6.644550      1.224210
  H      -0.578124     -3.216919      1.878106
  H      -1.753280     -3.837506      0.705594
  H      -0.673740     -5.159941      3.194786
  H      -1.020291     -5.866604      1.588847
  C      -3.065193     -1.952046      1.843816
  C      -2.518946     -1.497172      0.602499
  C      -3.053019     -0.457942     -0.134381
  C      -2.361392     -0.117953     -1.414040
  O      -1.386802     -0.737663     -1.824702
  C      -4.199515      0.265680      0.350088
  C      -4.913695      1.345278     -0.341611
  O      -4.699128      1.785180     -1.465784
  C      -4.668843     -0.072961      1.608546
  C      -4.126785     -1.122435      2.379682
  C      -4.590583     -1.265844      3.695006
  O      -4.199566     -2.151461      4.520314
  C      -6.341067     -3.807025      3.300243
  C      -6.903411     -3.370336      4.526608
  C      -8.152185     -2.767602      4.634720
  C      -8.545923     -2.435291      6.022215
  O      -9.570805     -1.881778      6.393433
  C      -8.936397     -2.533075      3.459927
  C     -10.286238     -1.936438      3.451751
  O     -10.936040     -1.762383      2.421521
  C      -8.350530     -2.861915      2.240263
  C      -7.078461     -3.440440      2.107254
  C      -6.538191     -3.373773      0.746857
  O      -5.389592     -3.616574      0.378060
  C      -2.092030     -5.476335      6.833251
  C      -1.035676     -6.254444      7.405303
  C      -0.623075     -6.116988      8.716492
  C       0.479023     -7.021868      9.169898
  O       1.270405     -7.536304      8.393237
  C      -1.292490     -5.210477      9.604367
  C      -0.869050     -4.929734     10.976805
  O       0.172701     -5.309037     11.502423
  C      -2.384317     -4.516356      9.103350
  C      -2.784493     -4.606787      7.758831
  C      -3.990549     -3.981269      7.370297
  O      -4.414832     -3.895623      6.192224
  H      -1.635836     -1.963668      0.170711
  H      -2.787066      0.733045     -1.980127
  H      -5.741393      1.774228      0.279489
  H      -5.499388      0.496284      2.036779
  H      -5.333562     -0.546260      4.073814
  H      -6.342019     -3.574138      5.436880
  H      -7.767765     -2.736553      6.770161
  H     -10.694935     -1.644667      4.439542
  H      -8.906100     -2.605480      1.333204
  H      -7.284541     -2.986510      0.011073
  H      -0.478559     -6.968905      6.802665
  H       0.513807     -7.234242     10.257172
  H      -1.589941     -4.288901     11.544176
  H      -2.947010     -3.853498      9.767808
  H      -4.645651     -3.581576      8.165786
  N      -1.614072     -3.121303      5.022219
  H      -1.023121     -3.468215      5.777502
  H      -1.359527     -2.161480      4.788481
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785902266443
  N      -2.615409     -3.053818      2.467994
  C      -1.530200     -3.765198      1.778893
  C      -1.378886     -5.158346      2.355142
  N      -2.699407     -5.596884      2.870970
  C      -3.713897     -5.706008      1.776929
  C      -5.092574     -5.646618      2.387485
  N      -5.174589     -4.523803      3.327623
  Mo     -3.300620     -3.988656      4.293989
  N      -2.450355     -5.584774      5.535066
  C      -1.856289     -6.733596      4.842198
  C      -2.587664     -6.911608      3.547556
  H      -1.964245     -7.649163      5.443901
  H      -0.775391     -6.583669      4.678174
  H      -3.604431     -7.273395      3.741571
  H      -2.081562     -7.627786      2.879549
  H      -5.834877     -5.586871      1.583937
  H      -5.318221     -6.571003      2.951961
  H      -3.607692     -4.859063      1.096321
  H      -3.539730     -6.643996      1.224256
  H      -0.578723     -3.217280      1.877195
  H      -1.754592     -3.836913      0.704628
  H      -0.675069     -5.160214      3.193536
  H      -1.022467     -5.866351      1.587758
  C      -3.063935     -1.950782      1.841941
  C      -2.514837     -1.496629      0.601675
  C      -3.047126     -0.457673     -0.136691
  C      -2.349145     -0.114756     -1.412176
  O      -1.375522     -0.736760     -1.821774
  C      -4.194492      0.266431      0.345165
  C      -4.910377      1.341882     -0.351168
  O      -4.703786      1.769243     -1.481660
  C      -4.665695     -0.070633      1.603455
  C      -4.125618     -1.120220      2.375770
  C      -4.592216     -1.263968      3.690100
  O      -4.203356     -2.150102      4.515667
  C      -6.342920     -3.808101      3.302805
  C      -6.905289     -3.372834      4.529641
  C      -8.154234     -2.770541      4.638418
  C      -8.547106     -2.437747      6.026027
  O      -9.570462     -1.881463      6.397348
  C      -8.939019     -2.535903      3.464077
  C     -10.289723     -1.941224      3.457151
  O     -10.940176     -1.766790      2.427407
  C      -8.353563     -2.863836      2.243989
  C      -7.081109     -3.441387      2.110320
  C      -6.541803     -3.375182      0.749591
  O      -5.394111     -3.620362      0.379697
  C      -2.091328     -5.474427      6.832415
  C      -1.034918     -6.253181      7.403371
  C      -0.622307     -6.118155      8.714863
  C       0.480070     -7.023692      9.166303
  O       1.272058     -7.535795      8.388618
  C      -1.291617     -5.212928      9.604236
  C      -0.870379     -4.934589     10.977994
  O       0.168213     -5.318019     11.506772
  C      -2.382839     -4.517405      9.103758
  C      -2.782909     -4.605470      7.759011
  C      -3.987840     -3.977155      7.371524
  O      -4.412082     -3.888148      6.193778
  H      -1.630288     -1.962909      0.172446
  H      -2.755266      0.754478     -1.964704
  H      -5.738337      1.772717      0.268258
  H      -5.497004      0.498891      2.029795
  H      -5.335483     -0.544031      4.067764
  H      -6.343251     -3.576614      5.439507
  H      -7.770343     -2.742557      6.773977
  H     -10.699104     -1.652771      4.445654
  H      -8.909958     -2.607892      1.337298
  H      -7.289119     -2.989807      0.013777
  H      -0.477365     -6.966578      6.799842
  H       0.521716     -7.229609     10.254528
  H      -1.593397     -4.296079     11.545348
  H      -2.945254     -3.855030      9.768925
  H      -4.641927     -3.577525      8.167905
  N      -1.616678     -3.116845      5.021733
  H      -1.030010     -3.460454      5.781927
  H      -1.363048     -2.157026      4.786992
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785915904676
  N      -2.621072     -3.055802      2.469545
  C      -1.539631     -3.767325      1.774394
  C      -1.382038     -5.158732      2.352510
  N      -2.699411     -5.600615      2.873581
  C      -3.717173     -5.712792      1.782911
  C      -5.093715     -5.654119      2.397966
  N      -5.175127     -4.528438      3.334599
  Mo     -3.298781     -3.993351      4.297900
  N      -2.446717     -5.588678      5.537996
  C      -1.847385     -6.733405      4.843300
  C      -2.580419     -6.914927      3.550080
  H      -1.949224     -7.650065      5.444451
  H      -0.767570     -6.577354      4.677300
  H      -3.595111     -7.281508      3.745919
  H      -2.071999     -7.628456      2.881012
  H      -5.839465     -5.599280      1.597361
  H      -5.314375     -6.577098      2.966777
  H      -3.613527     -4.866830      1.100378
  H      -3.543636     -6.651619      1.231504
  H      -0.588072     -3.218071      1.864155
  H      -1.771416     -3.842038      0.701717
  H      -0.675159     -5.157335      3.188333
  H      -1.026166     -5.866828      1.584924
  C      -3.072756     -1.952585      1.845686
  C      -2.530223     -1.498659      0.602362
  C      -3.065136     -0.458039     -0.131802
  C      -2.375843     -0.115287     -1.411987
  O      -1.412538     -0.744248     -1.834778
  C      -4.207620      0.267896      0.357626
  C      -4.921083      1.347727     -0.333930
  O      -4.712739      1.777418     -1.463206
  C      -4.674189     -0.070523      1.617254
  C      -4.131790     -1.122096      2.385274
  C      -4.591741     -1.267390      3.701833
  O      -4.199176     -2.156094      4.522823
  C      -6.340200     -3.808139      3.302159
  C      -6.906671     -3.364163      4.524236
  C      -8.153459     -2.755949      4.623696
  C      -8.551096     -2.413646      6.007736
  O      -9.571985     -1.847653      6.370988
  C      -8.931503     -2.523766      3.444438
  C     -10.280137     -1.924763      3.428197
  O     -10.924334     -1.751299      2.394336
  C      -8.340960     -2.859360      2.228819
  C      -7.070140     -3.442470      2.104571
  C      -6.520368     -3.378563      0.747944
  O      -5.369612     -3.624283      0.388048
  C      -2.087456     -5.478158      6.835313
  C      -1.028156     -6.253566      7.405009
  C      -0.615409     -6.118612      8.716540
  C       0.491168     -7.020076      9.166027
  O       1.279611     -7.534450      8.386175
  C      -1.287846     -5.216994      9.607342
  C      -0.868833     -4.938501     10.981876
  O       0.170184     -5.318731     11.512061
  C      -2.381539     -4.524684      9.107687
  C      -2.781608     -4.612344      7.762955
  C      -3.988337     -3.986876      7.376208
  O      -4.412572     -3.897635      6.198534
  H      -1.649416     -1.966410      0.167314
  H      -2.786558      0.753269     -1.962416
  H      -5.746076      1.780800      0.287832
  H      -5.502387      0.499997      2.048332
  H      -5.332635     -0.547933      4.084835
  H      -6.350420     -3.567051      5.437732
  H      -7.780913     -2.721332      6.761306
  H     -10.693757     -1.631157      4.413430
  H      -8.891182     -2.604200      1.318152
  H      -7.262771     -2.998303      0.004500
  H      -0.467990     -6.964257      6.800620
  H       0.536702     -7.224202     10.254390
  H      -1.595297     -4.303630     11.548990
  H      -2.946400     -3.865148      9.773626
  H      -4.643599     -3.590155      8.173127
  N      -1.611922     -3.123040      5.021398
  H      -1.025710     -3.465456      5.782448
  H      -1.358890     -2.163519      4.784740
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785920192124
  N      -2.617734     -3.054981      2.467164
  C      -1.535674     -3.767444      1.773861
  C      -1.380156     -5.158687      2.352832
  N      -2.698970     -5.599181      2.871983
  C      -3.715892     -5.710048      1.780411
  C      -5.092912     -5.650851      2.394039
  N      -5.174170     -4.526298      3.332039
  Mo     -3.297722     -3.991254      4.295707
  N      -2.447582     -5.586773      5.536842
  C      -1.848935     -6.732056      4.842580
  C      -2.581657     -6.913328      3.548877
  H      -1.951841     -7.648632      5.443668
  H      -0.768887     -6.576887      4.677159
  H      -3.596819     -7.278947      3.743940
  H      -2.073344     -7.627410      2.880306
  H      -5.838190     -5.594492      1.593122
  H      -5.314608     -6.574486      2.961350
  H      -3.611210     -4.864059      1.098169
  H      -3.542756     -6.648993      1.229013
  H      -0.583835     -3.218924      1.865184
  H      -1.765854     -3.842373      0.700991
  H      -0.674800     -5.157785      3.189948
  H      -1.023800     -5.867514      1.586105
  C      -3.068738     -1.952183      1.841756
  C      -2.523311     -1.497630      0.599622
  C      -3.058124     -0.458095     -0.136359
  C      -2.364211     -0.111467     -1.412957
  O      -1.402314     -0.741909     -1.836564
  C      -4.203462      0.265640      0.349499
  C      -4.919351      1.340974     -0.346424
  O      -4.712151      1.766208     -1.477609
  C      -4.671818     -0.071982      1.608494
  C      -4.129516     -1.122012      2.378590
  C      -4.591500     -1.266600      3.694439
  O      -4.199101     -2.153739      4.517052
  C      -6.340641     -3.808197      3.303658
  C      -6.904676     -3.368135      4.528169
  C      -8.152215     -2.762261      4.632362
  C      -8.546451     -2.423168      6.018183
  O      -9.567669     -1.860510      6.385652
  C      -8.933844     -2.528892      3.455721
  C     -10.283796     -1.932698      3.444192
  O     -10.930781     -1.758034      2.412280
  C      -8.345892     -2.860689      2.237783
  C      -7.074414     -3.441329      2.108711
  C      -6.528988     -3.374045      0.750400
  O      -5.377788     -3.612606      0.387090
  C      -2.089269     -5.476725      6.834570
  C      -1.031251     -6.253229      7.405107
  C      -0.619936     -6.119459      8.717238
  C       0.485749     -7.021661      9.167340
  O       1.272724     -7.538660      8.387715
  C      -1.292863     -5.218027      9.607893
  C      -0.876726     -4.941344     10.983724
  O       0.161991     -5.320388     11.515276
  C      -2.384924     -4.524021      9.107059
  C      -2.783335     -4.610316      7.761734
  C      -3.988272     -3.982170      7.373707
  O      -4.410701     -3.890874      6.195507
  H      -1.639893     -1.963198      0.167671
  H      -2.768810      0.762868     -1.958761
  H      -5.742264      1.778062      0.275292
  H      -5.502006      0.497498      2.037131
  H      -5.333985     -0.547725      4.075491
  H      -6.345699     -3.571828      5.439894
  H      -7.775491     -2.734650      6.769403
  H     -10.695705     -1.642229      4.431044
  H      -8.899030     -2.604668      1.329129
  H      -7.272370     -2.986873      0.011548
  H      -0.470818     -6.963962      6.801069
  H       0.531999     -7.223949     10.256009
  H      -1.601519     -4.301906     11.547872
  H      -2.949882     -3.864297      9.772739
  H      -4.643745     -3.584405      8.169906
  N      -1.612042     -3.119435      5.019830
  H      -1.026524     -3.461145      5.781716
  H      -1.359803     -2.159477      4.784144
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785921093042
  N      -2.613151     -3.050457      2.466190
  C      -1.527629     -3.762779      1.777881
  C      -1.376583     -5.154801      2.356139
  N      -2.698299     -5.593647      2.869734
  C      -3.712173     -5.701297      1.775424
  C      -5.090627     -5.644108      2.386351
  N      -5.172836     -4.523998      3.329449
  Mo     -3.297781     -3.985980      4.293365
  N      -2.449629     -5.582600      5.534733
  C      -1.854754     -6.730281      4.840869
  C      -2.586162     -6.908507      3.545943
  H      -1.962178     -7.646657      5.441484
  H      -0.773883     -6.579627      4.677016
  H      -3.602713     -7.271219      3.739065
  H      -2.078863     -7.623799      2.877868
  H      -5.834185     -5.582866      1.584087
  H      -5.314643     -6.570446      2.948252
  H      -3.606063     -4.853633      1.095528
  H      -3.538195     -6.638984      1.222041
  H      -0.575898     -3.215149      1.875514
  H      -1.752297     -3.836119      0.703835
  H      -0.674866     -5.156063      3.196259
  H      -1.018431     -5.863605      1.590212
  C      -3.062990     -1.949095      1.837977
  C      -2.510779     -1.493580      0.599346
  C      -3.045752     -0.458321     -0.142071
  C      -2.339350     -0.105951     -1.410176
  O      -1.383938     -0.745060     -1.835567
  C      -4.198882      0.260016      0.334308
  C      -4.922195      1.323711     -0.371861
  O      -4.723503      1.734696     -1.509838
  C      -4.671730     -0.075593      1.592276
  C      -4.129035     -1.121260      2.367906
  C      -4.596364     -1.264926      3.682067
  O      -4.203304     -2.148503      4.507998
  C      -6.341661     -3.809083      3.307006
  C      -6.902525     -3.375781      4.535116
  C      -8.150471     -2.771764      4.646024
  C      -8.540553     -2.438380      6.034345
  O      -9.558685     -1.873303      6.406691
  C      -8.936048     -2.534093      3.472908
  C     -10.286995     -1.939940      3.468198
  O     -10.936945     -1.760738      2.438961
  C      -8.351817     -2.860275      2.251657
  C      -7.080167     -3.439073      2.115979
  C      -6.541306     -3.370496      0.755062
  O      -5.394254     -3.617420      0.384259
  C      -2.091435     -5.474003      6.832749
  C      -1.035614     -6.253466      7.403338
  C      -0.625070     -6.122395      8.716006
  C       0.478819     -7.026988      9.165560
  O       1.261608     -7.549183      8.385116
  C      -1.296783     -5.220617      9.607332
  C      -0.883101     -4.947052     10.984623
  O       0.151073     -5.332925     11.520027
  C      -2.386308     -4.522951      9.106096
  C      -2.783689     -4.606337      7.760240
  C      -3.985653     -3.972692      7.372012
  O      -4.406482     -3.877399      6.193540
  H      -1.620833     -1.954126      0.175366
  H      -2.731431      0.777518     -1.950186
  H      -5.746087      1.762880      0.247122
  H      -5.507368      0.490642      2.014595
  H      -5.343277     -0.548216      4.058662
  H      -6.339850     -3.581393      5.444276
  H      -7.766217     -2.750499      6.781803
  H     -10.696647     -1.655068      4.457609
  H      -8.908634     -2.602202      1.345831
  H      -7.288075     -2.982342      0.020168
  H      -0.476128     -6.964657      6.798995
  H       0.526537     -7.227618     10.254454
  H      -1.608821     -4.308187     11.548286
  H      -2.949958     -3.862476      9.772138
  H      -4.640170     -3.573168      8.168076
  N      -1.615198     -3.112430      5.021960
  H      -1.033380     -3.452801      5.787338
  H      -1.363238     -2.151965      4.788087
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785931265436
  N      -2.617078     -3.052923      2.466587
  C      -1.535508     -3.765922      1.773023
  C      -1.380316     -5.157033      2.351995
  N      -2.699316     -5.597346      2.871035
  C      -3.716074     -5.708809      1.779667
  C      -5.093222     -5.650252      2.393560
  N      -5.174458     -4.526618      3.332588
  Mo     -3.298050     -3.989149      4.294917
  N      -2.447826     -5.584452      5.536119
  C      -1.849814     -6.730283      4.841868
  C      -2.582789     -6.911278      3.548490
  H      -1.953140     -7.646727      5.443079
  H      -0.769805     -6.575721      4.676168
  H      -3.598117     -7.276070      3.744321
  H      -2.075299     -7.626177      2.880157
  H      -5.838262     -5.592461      1.592425
  H      -5.315547     -6.574483      2.959638
  H      -3.611857     -4.863076      1.097136
  H      -3.542701     -6.647774      1.228340
  H      -0.583251     -3.218046      1.863914
  H      -1.766617     -3.840326      0.700247
  H      -0.675336     -5.156123      3.189395
  H      -1.023585     -5.865828      1.585443
  C      -3.066680     -1.950043      1.840885
  C      -2.518415     -1.495637      0.599969
  C      -3.052732     -0.457254     -0.137746
  C      -2.351699     -0.105837     -1.409091
  O      -1.397842     -0.744799     -1.838038
  C      -4.200167      0.265306      0.344991
  C      -4.920036      1.333325     -0.357736
  O      -4.720707      1.744320     -1.495621
  C      -4.669611     -0.070267      1.604211
  C      -4.128053     -1.119537      2.375737
  C      -4.592570     -1.264795      3.690660
  O      -4.201067     -2.152099      4.513380
  C      -6.341404     -3.808907      3.305516
  C      -6.904510     -3.370449      4.530918
  C      -8.151930     -2.764574      4.636961
  C      -8.544215     -2.425091      6.023150
  O      -9.561981     -1.856419      6.391029
  C      -8.934951     -2.530698      3.461350
  C     -10.285629     -1.936114      3.451975
  O     -10.933479     -1.759992      2.420865
  C      -8.348516     -2.861892      2.242529
  C      -7.076903     -3.441927      2.111648
  C      -6.534360     -3.376443      0.752153
  O      -5.385316     -3.620315      0.385639
  C      -2.089290     -5.475166      6.833831
  C      -1.030867     -6.251551      7.403644
  C      -0.620212     -6.119936      8.716239
  C       0.486942     -7.021226      9.164547
  O       1.271451     -7.539610      8.383239
  C      -1.294293     -5.220515      9.608223
  C      -0.881801     -4.946358     10.985794
  O       0.152454     -5.330622     11.522200
  C      -2.386012     -4.525806      9.107469
  C      -2.783591     -4.609833      7.761721
  C      -3.987467     -3.979585      7.373999
  O      -4.408803     -3.884762      6.195680
  H      -1.632512     -1.959830      0.171438
  H      -2.743215      0.779928     -1.945882
  H      -5.740214      1.776309      0.263394
  H      -5.501198      0.498704      2.030791
  H      -5.336027     -0.546418      4.070817
  H      -6.344250     -3.574233      5.441851
  H      -7.772810     -2.737469      6.773524
  H     -10.696961     -1.647672      4.439673
  H      -8.903260     -2.606542      1.334665
  H      -7.279980     -2.992136      0.014034
  H      -0.469211     -6.960512      6.798616
  H       0.537105     -7.220889     10.253474
  H      -1.609937     -4.310116     11.549340
  H      -2.951396     -3.867094      9.773778
  H      -4.642986     -3.582792      8.170636
  N      -1.612718     -3.116815      5.018848
  H      -1.030511     -3.456071      5.784439
  H      -1.360189     -2.157327      4.781557
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785930667143
  N      -2.617287     -3.052583      2.467286
  C      -1.535906     -3.765726      1.773484
  C      -1.380736     -5.156666      2.352696
  N      -2.699858     -5.596766      2.871731
  C      -3.716843     -5.707641      1.780647
  C      -5.093833     -5.649524      2.394957
  N      -5.174750     -4.526619      3.334841
  Mo     -3.297688     -3.988784      4.296255
  N      -2.447680     -5.584474      5.536883
  C      -1.850058     -6.730194      4.842105
  C      -2.583583     -6.910803      3.549023
  H      -1.953068     -7.646804      5.443114
  H      -0.770118     -6.575623      4.675907
  H      -3.598967     -7.275200      3.745231
  H      -2.076607     -7.625866      2.880468
  H      -5.838923     -5.590931      1.593980
  H      -5.316161     -6.574267      2.960196
  H      -3.612862     -4.861573      1.098414
  H      -3.543751     -6.646379      1.228834
  H      -0.583504     -3.218019      1.863897
  H      -1.767519     -3.840235      0.700804
  H      -0.675949     -5.155560      3.190244
  H      -1.023955     -5.865643      1.586344
  C      -3.067491     -1.950258      1.841110
  C      -2.518770     -1.495529      0.600402
  C      -3.054461     -0.458547     -0.138242
  C      -2.350846     -0.103469     -1.407099
  O      -1.401606     -0.746188     -1.840505
  C      -4.203487      0.262166      0.343247
  C      -4.926507      1.325356     -0.363269
  O      -4.732997      1.726799     -1.505579
  C      -4.672569     -0.072459      1.602821
  C      -4.129751     -1.120399      2.375233
  C      -4.593748     -1.265253      3.690389
  O      -4.200812     -2.151647      4.513340
  C      -6.341180     -3.808023      3.306939
  C      -6.906126     -3.370571      4.531833
  C      -8.153188     -2.763681      4.636342
  C      -8.547425     -2.424784      6.022086
  O      -9.564764     -1.854394      6.388510
  C      -8.933828     -2.527693      3.459562
  C     -10.284232     -1.932502      3.448443
  O     -10.930982     -1.756749      2.416582
  C      -8.345308     -2.857693      2.241425
  C      -7.073905     -3.438599      2.112200
  C      -6.528009     -3.370559      0.754154
  O      -5.378255     -3.614591      0.389935
  C      -2.088428     -5.475726      6.834483
  C      -1.029886     -6.252470      7.403414
  C      -0.618879     -6.122159      8.716063
  C       0.488846     -7.023484      9.162898
  O       1.271152     -7.543362      8.380303
  C      -1.292941     -5.223664      9.609130
  C      -0.881970     -4.951118     10.987571
  O       0.153519     -5.332061     11.523903
  C      -2.384384     -4.528102      9.108891
  C      -2.782145     -4.610710      7.763101
  C      -3.985193     -3.978698      7.375906
  O      -4.406154     -3.881801      6.197563
  H      -1.631043     -1.957753      0.173551
  H      -2.735102      0.789559     -1.937113
  H      -5.746176      1.770487      0.256972
  H      -5.505179      0.495618      2.028601
  H      -5.337859     -0.547515      4.070465
  H      -6.347829     -3.575941      5.443570
  H      -7.779015     -2.741171      6.773856
  H     -10.698947     -1.648934      4.436143
  H      -8.897970     -2.600486      1.332819
  H      -7.271974     -2.985433      0.014783
  H      -0.468278     -6.960840      6.797638
  H       0.542391     -7.220675     10.252073
  H      -1.608021     -4.310235     11.548601
  H      -2.949509     -3.869846      9.775870
  H      -4.640374     -3.581941      8.172817
  N      -1.611862     -3.116680      5.019126
  H      -1.030445     -3.455231      5.785644
  H      -1.358993     -2.157432      4.781183
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785938021399
  N      -2.616662     -3.052055      2.466385
  C      -1.535538     -3.765556      1.772396
  C      -1.380148     -5.156061      2.352417
  N      -2.699429     -5.596163      2.871232
  C      -3.716420     -5.706831      1.780226
  C      -5.093391     -5.649087      2.394601
  N      -5.174330     -4.526683      3.335013
  Mo     -3.296882     -3.988273      4.296021
  N      -2.447879     -5.584104      5.536770
  C      -1.849467     -6.729204      4.841727
  C      -2.583059     -6.910099      3.548676
  H      -1.951554     -7.646052      5.442517
  H      -0.769660     -6.573690      4.675347
  H      -3.598427     -7.274497      3.744915
  H      -2.076004     -7.625200      2.880215
  H      -5.838620     -5.590277      1.593769
  H      -5.315337     -6.574199      2.959370
  H      -3.612527     -4.860650      1.098100
  H      -3.543455     -6.645530      1.228275
  H      -0.582989     -3.217940      1.861839
  H      -1.767821     -3.840660      0.699891
  H      -0.675793     -5.154205      3.190323
  H      -1.022892     -5.865420      1.586633
  C      -3.067084     -1.949999      1.839867
  C      -2.517589     -1.494746      0.599532
  C      -3.054245     -0.458748     -0.139757
  C      -2.347915     -0.099743     -1.405924
  O      -1.403951     -0.746594     -1.844458
  C      -4.204717      0.260236      0.340524
  C      -4.930305      1.318792     -0.369950
  O      -4.739560      1.712886     -1.515311
  C      -4.673717     -0.073550      1.600274
  C      -4.130056     -1.120548      2.373337
  C      -4.593861     -1.265310      3.688567
  O      -4.199779     -2.151172      4.511481
  C      -6.340934     -3.808356      3.307932
  C      -6.905031     -3.371232      4.533307
  C      -8.151913     -2.764152      4.638857
  C      -8.544741     -2.424603      6.024827
  O      -9.560605     -1.851894      6.391739
  C      -8.933431     -2.528049      3.462668
  C     -10.284256     -1.933785      3.452615
  O     -10.929924     -1.753886      2.420792
  C      -8.345701     -2.857734      2.244050
  C      -7.074378     -3.438606      2.113791
  C      -6.529355     -3.370086      0.755394
  O      -5.379407     -3.612476      0.390689
  C      -2.088891     -5.475544      6.834533
  C      -1.030204     -6.251967      7.403448
  C      -0.619853     -6.122509      8.716426
  C       0.488918     -7.022797      9.162742
  O       1.269102     -7.544843      8.379408
  C      -1.295045     -5.225236      9.609957
  C      -0.886646     -4.953786     10.989475
  O       0.145850     -5.337916     11.529223
  C      -2.386280     -4.529552      9.109397
  C      -2.783144     -4.611018      7.763269
  C      -3.985330     -3.977761      7.375569
  O      -4.404918     -3.879052      6.196836
  H      -1.628192     -1.955192      0.174334
  H      -2.724193      0.801096     -1.928458
  H      -5.746582      1.769640      0.250597
  H      -5.507299      0.493735      2.025227
  H      -5.338639     -0.548285      4.068650
  H      -6.346085     -3.576726      5.444653
  H      -7.776670     -2.742666      6.776234
  H     -10.697588     -1.648625      4.440432
  H      -8.899029     -2.600473      1.335864
  H      -7.273429     -2.983448      0.016924
  H      -0.467744     -6.959429      6.797404
  H       0.545646     -7.216718     10.252318
  H      -1.615386     -4.315562     11.550116
  H      -2.952021     -3.872030      9.776586
  H      -4.641032     -3.581262      8.172157
  N      -1.610388     -3.116727      5.017863
  H      -1.029589     -3.454758      5.785079
  H      -1.357099     -2.157752      4.779260
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785939253981
  N      -2.615827     -3.050902      2.465732
  C      -1.535551     -3.764503      1.770560
  C      -1.379304     -5.154739      2.350938
  N      -2.698276     -5.595452      2.870282
  C      -3.715666     -5.706838      1.779790
  C      -5.092562     -5.649287      2.394507
  N      -5.173572     -4.526546      3.334377
  Mo     -3.295971     -3.988021      4.295742
  N      -2.448282     -5.584079      5.536444
  C      -1.847907     -6.727837      4.840960
  C      -2.581207     -6.909247      3.547872
  H      -1.948175     -7.645152      5.441315
  H      -0.768415     -6.570262      4.674500
  H      -3.596446     -7.274029      3.744166
  H      -2.073814     -7.624209      2.879525
  H      -5.837972     -5.591102      1.593771
  H      -5.313849     -6.574279      2.959724
  H      -3.612244     -4.860991      1.097319
  H      -3.542742     -6.645763      1.228177
  H      -0.582792     -3.216948      1.858244
  H      -1.769437     -3.839732      0.698385
  H      -0.674930     -5.151847      3.188811
  H      -1.021658     -5.864191      1.585431
  C      -3.066183     -1.948732      1.839678
  C      -2.516338     -1.493169      0.599452
  C      -3.053988     -0.457896     -0.140003
  C      -2.345221     -0.094593     -1.403472
  O      -1.409176     -0.747480     -1.849735
  C      -4.205230      0.259810      0.339924
  C      -4.933355      1.313100     -0.375212
  O      -4.746339      1.696898     -1.524730
  C      -4.673566     -0.072782      1.600183
  C      -4.129205     -1.119388      2.373269
  C      -4.592703     -1.264748      3.688577
  O      -4.197738     -2.150863      4.510779
  C      -6.340196     -3.808235      3.307809
  C      -6.901637     -3.368766      4.533550
  C      -8.148069     -2.761066      4.640731
  C      -8.537151     -2.417409      6.026705
  O      -9.550599     -1.840812      6.394243
  C      -8.932249     -2.527348      3.465818
  C     -10.283438     -1.933906      3.457679
  O     -10.932549     -1.758579      2.427228
  C      -8.347379     -2.859748      2.246564
  C      -7.076351     -3.440896      2.114533
  C      -6.535201     -3.376188      0.754431
  O      -5.386232     -3.619223      0.387201
  C      -2.090030     -5.475765      6.834476
  C      -1.030770     -6.251137      7.403513
  C      -0.621617     -6.122603      8.717007
  C       0.489031     -7.020817      9.162800
  O       1.267006     -7.545023      8.378624
  C      -1.299006     -5.227360      9.611016
  C      -0.894236     -4.957092     10.991949
  O       0.134743     -5.344424     11.536023
  C      -2.390395     -4.532272      9.109886
  C      -2.785794     -4.612512      7.763256
  C      -3.987287     -3.978709      7.374618
  O      -4.404889     -3.878025      6.195253
  H      -1.625837     -1.952600      0.175396
  H      -2.711806      0.815572     -1.916736
  H      -5.745598      1.771183      0.245256
  H      -5.507732      0.493928      2.024772
  H      -5.337655     -0.548279      4.069363
  H      -6.340538     -3.572294      5.444056
  H      -7.768426     -2.735779      6.777305
  H     -10.696658     -1.651599      4.446359
  H      -8.903011     -2.604846      1.339111
  H      -7.281089     -2.990529      0.017292
  H      -0.466643     -6.956972      6.797113
  H       0.549438     -7.210965     10.252808
  H      -1.626734     -4.322495     11.551887
  H      -2.957483     -3.876080      9.777244
  H      -4.644255     -3.583213      8.170624
  N      -1.607858     -3.118232      5.015822
  H      -1.027423     -3.456042      5.783433
  H      -1.353257     -2.159995      4.775728
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785943064448
  N      -2.615392     -3.049747      2.465608
  C      -1.535469     -3.763407      1.769968
  C      -1.379112     -5.153640      2.350236
  N      -2.697940     -5.594230      2.869877
  C      -3.715432     -5.705817      1.779566
  C      -5.092464     -5.648633      2.394368
  N      -5.173612     -4.526326      3.334685
  Mo     -3.295963     -3.987012      4.295982
  N      -2.449154     -5.583392      5.536329
  C      -1.848270     -6.726839      4.840619
  C      -2.581399     -6.908015      3.547608
  H      -1.947902     -7.644279      5.440860
  H      -0.768907     -6.568597      4.674062
  H      -3.596809     -7.272168      3.744258
  H      -2.074570     -7.623489      2.879387
  H      -5.837442     -5.589934      1.593226
  H      -5.314060     -6.573863      2.959055
  H      -3.612405     -4.859883      1.097200
  H      -3.542308     -6.644548      1.227691
  H      -0.582485     -3.216127      1.856969
  H      -1.770135     -3.838222      0.697856
  H      -0.674716     -5.150264      3.188078
  H      -1.021346     -5.863075      1.584809
  C      -3.065167     -1.947533      1.839651
  C      -2.513943     -1.491726      0.600004
  C      -3.052268     -0.457600     -0.140343
  C      -2.338395     -0.088706     -1.399189
  O      -1.412163     -0.749440     -1.854043
  C      -4.204942      0.258570      0.338047
  C      -4.936764      1.304283     -0.383803
  O      -4.757562      1.671571     -1.540007
  C      -4.672977     -0.072051      1.598905
  C      -4.128211     -1.117958      2.372650
  C      -4.592057     -1.263423      3.687816
  O      -4.196974     -2.149533      4.509946
  C      -6.340385     -3.808130      3.308719
  C      -6.901237     -3.369179      4.534897
  C      -8.147741     -2.761803      4.643100
  C      -8.535505     -2.417291      6.029153
  O      -9.546923     -1.837114      6.396722
  C      -8.932997     -2.528637      3.468758
  C     -10.285017     -1.937082      3.461900
  O     -10.932613     -1.756295      2.431443
  C      -8.348980     -2.860809      2.249063
  C      -7.077677     -3.441192      2.115981
  C      -6.538149     -3.377044      0.755237
  O      -5.389871     -3.621018      0.386486
  C      -2.090766     -5.475506      6.834387
  C      -1.031060     -6.250521      7.402875
  C      -0.622334     -6.123493      8.716691
  C       0.489772     -7.020627      9.161046
  O       1.265277     -7.546545      8.375459
  C      -1.300894     -5.229982      9.611719
  C      -0.899282     -4.961636     10.994087
  O       0.128840     -5.348010     11.540382
  C      -2.392128     -4.534543      9.110614
  C      -2.786882     -4.613148      7.763681
  C      -3.987351     -3.977793      7.374920
  O      -4.403570     -3.874517      6.195194
  H      -1.621322     -1.949470      0.178506
  H      -2.690460      0.834020     -1.900105
  H      -5.745763      1.769703      0.235351
  H      -5.508008      0.494099      2.022520
  H      -5.337172     -0.547127      4.068610
  H      -6.339252     -3.572362      5.444939
  H      -7.766244     -2.735436      6.779289
  H     -10.696454     -1.652729      4.450750
  H      -8.905709     -2.606722      1.342048
  H      -7.285557     -2.993349      0.018597
  H      -0.466007     -6.954936      6.795661
  H       0.554269     -7.207455     10.251341
  H      -1.631869     -4.324852     11.551500
  H      -2.959687     -3.879287      9.778485
  H      -4.644798     -3.582913      8.170800
  N      -1.606154     -3.119020      5.014055
  H      -1.026497     -3.456292      5.782525
  H      -1.349628     -2.161858      4.771704
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785944993865
  N      -2.613887     -3.048807      2.466473
  C      -1.531839     -3.762272      1.773899
  C      -1.378471     -5.153195      2.353512
  N      -2.698778     -5.591701      2.870968
  C      -3.715311     -5.700454      1.779494
  C      -5.092830     -5.643664      2.393112
  N      -5.173818     -4.523662      3.336218
  Mo     -3.295968     -3.984335      4.297355
  N      -2.449998     -5.581759      5.537029
  C      -1.852528     -6.727100      4.841365
  C      -2.585689     -6.906060      3.548040
  H      -1.954938     -7.644234      5.441598
  H      -0.772631     -6.572055      4.675161
  H      -3.602036     -7.267825      3.744066
  H      -2.080389     -7.622552      2.879746
  H      -5.836618     -5.582083      1.591175
  H      -5.316294     -6.570180      2.954932
  H      -3.611495     -4.853170      1.098796
  H      -3.542306     -6.638212      1.225944
  H      -0.578952     -3.215499      1.865022
  H      -1.762795     -3.836073      0.700992
  H      -0.675342     -5.151465      3.192417
  H      -1.020961     -5.862848      1.588176
  C      -3.064245     -1.948108      1.838328
  C      -2.510630     -1.491827      0.599765
  C      -3.050652     -0.460845     -0.143630
  C      -2.331348     -0.087394     -1.397958
  O      -1.408986     -0.751335     -1.855858
  C      -4.207589      0.251471      0.330208
  C      -4.944526      1.288786     -0.398342
  O      -4.769976      1.645885     -1.558467
  C      -4.676459     -0.077256      1.591158
  C      -4.129839     -1.119801      2.368161
  C      -4.594165     -1.262921      3.683361
  O      -4.197657     -2.145727      4.508301
  C      -6.340984     -3.805997      3.311388
  C      -6.904903     -3.372885      4.538183
  C      -8.152214     -2.767097      4.646199
  C      -8.543717     -2.429447      6.032859
  O      -9.557270     -1.853254      6.400840
  C      -8.934769     -2.529031      3.471021
  C     -10.287126     -1.938176      3.463542
  O     -10.932506     -1.753459      2.432400
  C      -8.347419     -2.854856      2.251240
  C      -7.075443     -3.433883      2.118520
  C      -6.531775     -3.361711      0.759738
  O      -5.382255     -3.603221      0.393010
  C      -2.090046     -5.474581      6.834814
  C      -1.031770     -6.252295      7.402306
  C      -0.621709     -6.126755      8.715853
  C       0.488575     -7.026693      9.159013
  O       1.261017     -7.555770      8.372498
  C      -1.297426     -5.231842      9.611710
  C      -0.894665     -4.965065     10.994110
  O       0.132345     -5.354606     11.540213
  C      -2.387089     -4.533330      9.111548
  C      -2.783016     -4.610447      7.764835
  C      -3.981482     -3.971011      7.377018
  O      -4.398082     -3.865935      6.197489
  H      -1.614066     -1.945718      0.182572
  H      -2.674342      0.842700     -1.891531
  H      -5.752497      1.758042      0.219239
  H      -5.514217      0.486986      2.011905
  H      -5.340939     -0.547067      4.061788
  H      -6.345143     -3.579632      5.448730
  H      -7.776319     -2.750947      6.783488
  H     -10.701948     -1.660412      4.452853
  H      -8.901768     -2.596377      1.344014
  H      -7.277194     -2.974300      0.023031
  H      -0.468964     -6.957967      6.794502
  H       0.554635     -7.212597     10.249359
  H      -1.625398     -4.326441     11.551866
  H      -2.952304     -3.876737      9.780090
  H      -4.637148     -3.573767      8.173147
  N      -1.606219     -3.116166      5.015074
  H      -1.026207     -3.453742      5.783152
  H      -1.348788     -2.159188      4.772878
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785947794886
  N      -2.614275     -3.048857      2.467195
  C      -1.531858     -3.761417      1.774243
  C      -1.377296     -5.152437      2.353607
  N      -2.697110     -5.592281      2.871147
  C      -3.713757     -5.701071      1.779648
  C      -5.091129     -5.644640      2.393473
  N      -5.172671     -4.523895      3.335558
  Mo     -3.295036     -3.986023      4.298140
  N      -2.449861     -5.584036      5.537435
  C      -1.850213     -6.727716      4.841205
  C      -2.582462     -6.907008      3.547298
  H      -1.951339     -7.645530      5.440630
  H      -0.770439     -6.570769      4.675654
  H      -3.598433     -7.270429      3.742211
  H      -2.075585     -7.622105      2.878718
  H      -5.835512     -5.584879      1.591966
  H      -5.313087     -6.570779      2.956530
  H      -3.610008     -4.853605      1.099107
  H      -3.540586     -6.638787      1.226085
  H      -0.579399     -3.213851      1.865154
  H      -1.762684     -3.835550      0.701348
  H      -0.673898     -5.150356      3.192290
  H      -1.019566     -5.861701      1.587985
  C      -3.066323     -1.948445      1.839689
  C      -2.515160     -1.491783      0.600146
  C      -3.056783     -0.460708     -0.141870
  C      -2.342555     -0.089451     -1.399710
  O      -1.418542     -0.751057     -1.857617
  C      -4.212760      0.251369      0.334441
  C      -4.947976      1.291784     -0.391327
  O      -4.769096      1.654656     -1.549000
  C      -4.680368     -0.078644      1.595513
  C      -4.131940     -1.121162      2.371414
  C      -4.593445     -1.264343      3.687674
  O      -4.194710     -2.147132      4.511685
  C      -6.339319     -3.805694      3.309446
  C      -6.901877     -3.368306      4.535463
  C      -8.148513     -2.761041      4.642581
  C      -8.538856     -2.419711      6.028746
  O      -9.552661     -1.843750      6.396315
  C      -8.931587     -2.525254      3.467310
  C     -10.282988     -1.932300      3.459016
  O     -10.929358     -1.750846      2.427902
  C      -8.345299     -2.854993      2.248033
  C      -7.074136     -3.435878      2.116100
  C      -6.530878     -3.367123      0.757006
  O      -5.381411     -3.609683      0.390907
  C      -2.090827     -5.476678      6.835487
  C      -1.032462     -6.253775      7.403643
  C      -0.622789     -6.127200      8.717207
  C       0.487440     -7.026657      9.161488
  O       1.261157     -7.555135      8.375870
  C      -1.299132     -5.232099      9.612348
  C      -0.895605     -4.963975     10.994217
  O       0.133284     -5.350692     11.538816
  C      -2.389277     -4.534692      9.111784
  C      -2.784868     -4.612794      7.765060
  C      -3.984027     -3.975077      7.376493
  O      -4.400360     -3.871860      6.196681
  H      -1.619995     -1.946124      0.180537
  H      -2.690818      0.837238     -1.896103
  H      -5.758799      1.757238      0.225366
  H      -5.517679      0.485228      2.017682
  H      -5.339707     -0.548816      4.067670
  H      -6.341686     -3.573231      5.446197
  H      -7.770741     -2.739071      6.779561
  H     -10.697092     -1.651811      4.447855
  H      -8.899804     -2.597991      1.340476
  H      -7.276045     -2.980841      0.019474
  H      -0.469416     -6.959749      6.796430
  H       0.552347     -7.212696     10.251899
  H      -1.626085     -4.325347     11.552261
  H      -2.955187     -3.878269      9.779916
  H      -4.640547     -3.577918      8.171958
  N      -1.603763     -3.120075      5.015451
  H      -1.021748     -3.459661      5.781088
  H      -1.345523     -2.163211      4.773724
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785950066993
  N      -2.614048     -3.048004      2.467174
  C      -1.531420     -3.760246      1.774316
  C      -1.376929     -5.151629      2.352973
  N      -2.696476     -5.591451      2.870960
  C      -3.713284     -5.700669      1.779532
  C      -5.090693     -5.644380      2.393413
  N      -5.172501     -4.523384      3.335186
  Mo     -3.295156     -3.985349      4.298124
  N      -2.450264     -5.583450      5.537263
  C      -1.850250     -6.727076      4.841141
  C      -2.581871     -6.906240      3.546997
  H      -1.951572     -7.644894      5.440520
  H      -0.770442     -6.569974      4.676091
  H      -3.597851     -7.269794      3.741673
  H      -2.074816     -7.621269      2.878493
  H      -5.834914     -5.584953      1.591716
  H      -5.312705     -6.570321      2.956780
  H      -3.609836     -4.853261      1.098951
  H      -3.539734     -6.638303      1.225976
  H      -0.579011     -3.212680      1.865792
  H      -1.761926     -3.833728      0.701290
  H      -0.673067     -5.149923      3.191273
  H      -1.019605     -5.860566      1.586876
  C      -3.065822     -1.947618      1.839699
  C      -2.514159     -1.490971      0.600280
  C      -3.056145     -0.460385     -0.142054
  C      -2.339509     -0.086349     -1.397665
  O      -1.421597     -0.752615     -1.860936
  C      -4.212609      0.251063      0.333792
  C      -4.949436      1.287703     -0.395403
  O      -4.773466      1.642751     -1.555988
  C      -4.679873     -0.077835      1.595244
  C      -4.131234     -1.120113      2.371330
  C      -4.592846     -1.263294      3.687540
  O      -4.194530     -2.146151      4.511646
  C      -6.339277     -3.805472      3.309405
  C      -6.900686     -3.367133      4.535631
  C      -8.147449     -2.760305      4.643549
  C      -8.536235     -2.417561      6.029795
  O      -9.549415     -1.840803      6.397858
  C      -8.931992     -2.526109      3.468911
  C     -10.283777     -1.934065      3.461711
  O     -10.931386     -1.753610      2.431193
  C      -8.346983     -2.856808      2.249287
  C      -7.075656     -3.437134      2.116466
  C      -6.534290     -3.369941      0.756577
  O      -5.385222     -3.612399      0.389171
  C      -2.091372     -5.476434      6.835399
  C      -1.033051     -6.253634      7.403443
  C      -0.623728     -6.127888      8.717215
  C       0.486646     -7.027385      9.161041
  O       1.259584     -7.556437      8.374998
  C      -1.300419     -5.233341      9.612704
  C      -0.898009     -4.966026     10.995107
  O       0.129919     -5.353681     11.540834
  C      -2.390322     -4.535592      9.112068
  C      -2.785513     -4.612928      7.765160
  C      -3.984144     -3.974452      7.376483
  O      -4.399951     -3.870298      6.196531
  H      -1.618195     -1.944725      0.181668
  H      -2.679493      0.847142     -1.887008
  H      -5.758242      1.757544      0.220553
  H      -5.517553      0.485764      2.017022
  H      -5.338796     -0.547403      4.067497
  H      -6.339197     -3.570765      5.445875
  H      -7.766937     -2.735566      6.779969
  H     -10.697077     -1.653580      4.450889
  H      -8.902789     -2.601185      1.342132
  H      -7.280697     -2.985036      0.019576
  H      -0.469655     -6.959154      6.796019
  H       0.552475     -7.212773     10.251486
  H      -1.629177     -4.327878     11.552818
  H      -2.956389     -3.879412      9.780299
  H      -4.640781     -3.577297      8.171839
  N      -1.602883     -3.120247      5.014258
  H      -1.021129     -3.459654      5.780191
  H      -1.343661     -2.163936      4.771410
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785951250126
  N      -2.613268     -3.046638      2.467696
  C      -1.529414     -3.758214      1.776129
  C      -1.375886     -5.150317      2.353635
  N      -2.695614     -5.589726      2.871229
  C      -3.712208     -5.698190      1.779388
  C      -5.089746     -5.642254      2.392967
  N      -5.171917     -4.521659      3.335184
  Mo     -3.294788     -3.984061      4.298819
  N      -2.450810     -5.582910      5.537503
  C      -1.851134     -6.726710      4.841287
  C      -2.581779     -6.904944      3.546517
  H      -1.953598     -7.644667      5.440261
  H      -0.771084     -6.570253      4.677233
  H      -3.597955     -7.268464      3.740196
  H      -2.074404     -7.619660      2.877933
  H      -5.833710     -5.582642      1.591059
  H      -5.311969     -6.568365      2.955973
  H      -3.608619     -4.850323      1.099403
  H      -3.538356     -6.635408      1.225247
  H      -0.577252     -3.210614      1.869986
  H      -1.757938     -3.830725      0.702642
  H      -0.671901     -5.149869      3.191834
  H      -1.019157     -5.858808      1.586846
  C      -3.065595     -1.947043      1.839516
  C      -2.513423     -1.490245      0.600224
  C      -3.056961     -0.461329     -0.143138
  C      -2.337789     -0.083813     -1.396187
  O      -1.426863     -0.755002     -1.865907
  C      -4.215130      0.248033      0.331388
  C      -4.954736      1.278949     -0.402666
  O      -4.781635      1.624759     -1.566522
  C      -4.681916     -0.079403      1.593322
  C      -4.131721     -1.120078      2.370508
  C      -4.592514     -1.262259      3.687117
  O      -4.193344     -2.143918      4.512055
  C      -6.338839     -3.804128      3.309789
  C      -6.900040     -3.365967      4.536234
  C      -8.147148     -2.759974      4.644561
  C      -8.535658     -2.417652      6.031006
  O      -9.549376     -1.842225      6.399662
  C      -8.932300     -2.526278      3.470219
  C     -10.284318     -1.934839      3.463599
  O     -10.932353     -1.754348      2.433342
  C      -8.347550     -2.856636      2.250372
  C      -7.075947     -3.436208      2.117078
  C      -6.535059     -3.368532      0.757036
  O      -5.385908     -3.610124      0.389266
  C      -2.091851     -5.476538      6.835729
  C      -1.034286     -6.254886      7.403618
  C      -0.624970     -6.130147      8.717501
  C       0.484505     -7.030890      9.160982
  O       1.256343     -7.561193      8.374676
  C      -1.300917     -5.235322      9.613305
  C      -0.898636     -4.968954     10.995956
  O       0.128624     -5.357994     11.541941
  C      -2.389970     -4.536228      9.112765
  C      -2.785095     -4.612618      7.765750
  C      -3.982650     -3.972305      7.377113
  O      -4.398139     -3.867301      6.197060
  H      -1.615756     -1.942207      0.183309
  H      -2.668022      0.857703     -1.876828
  H      -5.762419      1.752943      0.211510
  H      -5.520821      0.483123      2.014088
  H      -5.338514     -0.546176      4.066669
  H      -6.338038     -3.569156      5.446254
  H      -7.765429     -2.734467      6.780735
  H     -10.697289     -1.654558      4.452975
  H      -8.903837     -2.601281      1.343436
  H      -7.281992     -2.984316      0.020210
  H      -0.471421     -6.960738      6.796100
  H       0.550738     -7.215969     10.251449
  H      -1.629410     -4.330404     11.553723
  H      -2.955412     -3.879638      9.781117
  H      -4.638822     -3.574096      8.172300
  N      -1.600995     -3.120508      5.013573
  H      -1.019036     -3.460385      5.779156
  H      -1.340356     -2.164767      4.770010
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668081-KPT6/orca E -6313.785951996114
  N      -2.612811     -3.045748      2.468203
  C      -1.527843     -3.756721      1.777778
  C      -1.375031     -5.149419      2.354295
  N      -2.694909     -5.588645      2.871531
  C      -3.711291     -5.696509      1.779330
  C      -5.088886     -5.640806      2.392689
  N      -5.171367     -4.520420      3.335148
  Mo     -3.294409     -3.983345      4.299324
  N      -2.450927     -5.582738      5.537773
  C      -1.851528     -6.726657      4.841483
  C      -2.581390     -6.904206      3.546166
  H      -1.955071     -7.644752      5.440075
  H      -0.771260     -6.570796      4.678313
  H      -3.597616     -7.268047      3.738920
  H      -2.073457     -7.618433      2.877483
  H      -5.832828     -5.581201      1.590783
  H      -5.311114     -6.567003      2.955556
  H      -3.607437     -4.848368      1.099706
  H      -3.537273     -6.633483      1.224834
  H      -0.575973     -3.208987      1.873783
  H      -1.754593     -3.828539      0.703908
  H      -0.670908     -5.150228      3.192376
  H      -1.018847     -5.857457      1.586824
  C      -3.065844     -1.946863      1.839427
  C      -2.513702     -1.489976      0.600043
  C      -3.058475     -0.462160     -0.143860
  C      -2.338644     -0.083131     -1.396044
  O      -1.431041     -0.756466     -1.868995
  C      -4.217649      0.245825      0.330075
  C      -4.958643      1.273840     -0.406394
  O      -4.786119      1.615866     -1.571485
  C      -4.683999     -0.080899      1.592308
  C      -4.132499     -1.120397      2.370161
  C      -4.592366     -1.261765      3.687204
  O      -4.192456     -2.142504      4.512722
  C      -6.338360     -3.803142      3.309837
  C      -6.899578     -3.364957      4.536318
  C      -8.146901     -2.759452      4.644666
  C      -8.535638     -2.417809      6.031251
  O      -9.550301     -1.844336      6.400321
  C      -8.932206     -2.525955      3.470386
  C     -10.284105     -1.934320      3.463821
  O     -10.932454     -1.754374      2.433650
  C      -8.347410     -2.856153      2.250497
  C      -7.075687     -3.435398      2.117154
  C      -6.534686     -3.367201      0.757198
  O      -5.385339     -3.608105      0.389552
  C      -2.092041     -5.476829      6.836058
  C      -1.035246     -6.256226      7.404022
  C      -0.625918     -6.131907      8.717936
  C       0.482331     -7.034039      9.161600
  O       1.254455     -7.564310      8.375564
  C      -1.300964     -5.236374      9.613687
  C      -0.897941     -4.970309     10.996147
  O       0.129379     -5.360152     11.541476
  C      -2.389337     -4.536266      9.113163
  C      -2.784525     -4.612350      7.766126
  C      -3.981521     -3.971007      7.377561
  O      -4.397167     -3.866019      6.197541
  H      -1.615152     -1.940817      0.183842
  H      -2.664486      0.862054     -1.872529
  H      -5.766495      1.749169      0.206486
  H      -5.523640      0.480895      2.012574
  H      -5.338285     -0.545459      4.066540
  H      -6.337465     -3.567965      5.446305
  H      -7.764691     -2.733477      6.780732
  H     -10.696621     -1.653111      4.453127
  H      -8.903736     -2.600761      1.343596
  H      -7.281672     -2.983260      0.020289
  H      -0.473029     -6.962747      6.796691
  H       0.547230     -7.220379     10.251942
  H      -1.627933     -4.331307     11.554399
  H      -2.954172     -3.879065      9.781426
  H      -4.637162     -3.571862      8.172711
  N      -1.599686     -3.120694      5.013373
  H      -1.017648     -3.460941      5.778731
  H      -1.338488     -2.165105      4.769816
