128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6567.170507801072
  N      -2.384484     -3.909862      2.666394
  C      -2.233475     -5.091870      1.806456
  C      -2.781421     -6.314472      2.532594
  N      -4.092588     -5.993106      3.161342
  C      -5.194508     -5.957946      2.161431
  C      -6.313969     -5.036538      2.630534
  N      -5.727302     -3.795896      3.133335
  Mo     -3.912202     -3.989405      3.956883
  N      -3.650520     -4.992854      5.668737
  C      -3.624991     -6.447592      5.552719
  C      -4.409747     -6.872805      4.314944
  H      -4.102664     -6.937685      6.422257
  H      -2.589928     -6.848890      5.505289
  H      -5.483571     -6.754303      4.515137
  H      -4.220159     -7.934430      4.065720
  H      -6.985270     -4.869229      1.767279
  H      -6.932529     -5.549427      3.397685
  H      -4.767855     -5.554511      1.232806
  H      -5.564810     -6.979251      1.956199
  H      -1.175494     -5.301846      1.560168
  H      -2.749574     -4.969240      0.829129
  H      -2.097671     -6.586081      3.349490
  H      -2.869066     -7.181797      1.850795
  C      -0.407950     -2.830197      1.510449
  C      -1.810887     -2.674798      2.109454
  C      -2.795371     -2.020345      1.121151
  C      -2.495577     -0.553633      0.769996
  C      -3.686680      0.091284      0.113937
  C      -4.779177      0.516236      0.885679
  C      -5.931419      1.023462      0.292981
  C      -6.038823      1.130439     -1.105520
  C      -7.269326      1.652038     -1.737902
  C      -7.211779      2.426856     -2.910470
  C      -8.374644      2.914110     -3.506286
  C      -9.623791      2.638047     -2.944071
  C      -9.697181      1.869155     -1.779606
  C      -8.534146      1.382082     -1.184138
  C      -4.939410      0.718582     -1.878093
  C      -3.788764      0.208250     -1.278599
  C      -7.499794     -2.337320      2.113482
  C      -6.663010     -2.691453      3.349907
  C      -7.568689     -2.932579      4.579181
  C      -6.773569     -2.994123      5.892948
  C      -7.359909     -3.874529      6.954610
  C      -7.572821     -5.243700      6.710590
  C      -8.113620     -6.079554      7.680726
  C      -8.466981     -5.591900      8.954806
  C      -9.090096     -6.468818      9.966722
  C      -8.843874     -7.854964      9.984580
  C      -9.441849     -8.682802     10.932476
  C     -10.305606     -8.150247     11.892269
  C     -10.563506     -6.777373     11.889117
  C      -9.966552     -5.949387     10.940127
  C      -8.221203     -4.229452      9.209822
  C      -7.683334     -3.394338      8.232285
  C      -1.576596     -4.552099      6.999776
  C      -3.106772     -4.437055      6.912413
  C      -3.832114     -4.953591      8.185709
  C      -3.176678     -6.119794      8.948922
  C      -4.057741     -6.602140     10.070607
  C      -4.223407     -5.840817     11.237219
  C      -5.078256     -6.256636     12.254473
  C      -5.797620     -7.460387     12.150532
  C      -6.715708     -7.898101     13.223208
  C      -6.872896     -9.260837     13.532013
  C      -7.750558     -9.673579     14.533664
  C      -8.491586     -8.731508     15.251887
  C      -8.344588     -7.374037     14.957111
  C      -7.467452     -6.962776     13.954867
  C      -5.621179     -8.228177     10.987994
  C      -4.774360     -7.801453      9.966891
  H       0.261981     -3.341714      2.217330
  H       0.025798     -1.844552      1.285790
  H      -0.424198     -3.405299      0.572459
  H      -1.711069     -1.975443      2.960167
  H      -3.796160     -2.071931      1.583245
  H      -2.856739     -2.615346      0.194195
  H      -1.615504     -0.481727      0.112851
  H      -2.246394     -0.011950      1.700139
  H      -4.723409      0.448811      1.976163
  H      -6.756169      1.363461      0.922124
  H      -6.240300      2.669975     -3.344899
  H      -8.304461      3.520733     -4.411169
  H     -10.533745      3.018963     -3.410595
  H     -10.668006      1.638623     -1.336804
  H      -8.605290      0.759701     -0.289932
  H      -4.998916      0.771857     -2.966859
  H      -2.955744     -0.121322     -1.904749
  H      -8.256994     -3.105551      1.896835
  H      -6.857603     -2.222173      1.228306
  H      -8.032863     -1.388643      2.276871
  H      -6.038403     -1.807551      3.574421
  H      -8.114386     -3.877509      4.427631
  H      -8.335824     -2.142655      4.635968
  H      -6.633468     -1.976409      6.293678
  H      -5.757307     -3.382566      5.634143
  H      -7.314850     -5.657434      5.732434
  H      -8.295635     -7.127751      7.436585
  H      -8.145690     -8.283662      9.264858
  H      -9.216766     -9.751079     10.934789
  H     -10.760281     -8.796071     12.644551
  H     -11.238913     -6.346989     12.631196
  H     -10.202473     -4.883856     10.935947
  H      -8.443286     -3.819101     10.196453
  H      -7.508307     -2.340372      8.464859
  H      -1.121129     -4.081027      6.116228
  H      -1.187081     -4.054926      7.902052
  H      -1.246984     -5.600410      7.029199
  H      -3.341230     -3.360521      6.861009
  H      -3.934892     -4.112958      8.891138
  H      -4.859931     -5.231678      7.903875
  H      -2.207984     -5.789235      9.357064
  H      -2.960953     -6.958758      8.271014
  H      -3.665316     -4.907907     11.351321
  H      -5.171874     -5.653722     13.159733
  H      -6.283572    -10.003200     12.990570
  H      -7.851121    -10.736812     14.760331
  H      -9.179991     -9.053628     16.035130
  H      -8.929794     -6.630100     15.501062
  H      -7.389634     -5.902808     13.707317
  H      -6.182957     -9.155926     10.870859
  H      -4.668070     -8.408290      9.063988
  N      -3.632073     -1.827002      4.739164
  H      -4.208399     -1.563906      5.546617
  H      -3.863454     -1.157858      3.997886
  H      -2.661431     -1.624964      4.999133
  N      -1.731448     -4.122554      4.521608
  N      -2.487628     -3.904647      4.334046
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6567.565588251036
  N      -2.374355     -3.910711      2.651396
  C      -2.229218     -5.095466      1.796615
  C      -2.766762     -6.317540      2.536110
  N      -4.073191     -5.993612      3.175083
  C      -5.180540     -5.962590      2.180098
  C      -6.298845     -5.037981      2.645926
  N      -5.709992     -3.794462      3.140545
  Mo     -3.886997     -3.988073      3.964508
  N      -3.621343     -4.986112      5.687112
  C      -3.598333     -6.441091      5.571848
  C      -4.384850     -6.867429      4.335734
  H      -4.076307     -6.929468      6.442160
  H      -2.563726     -6.843974      5.524267
  H      -5.457653     -6.746362      4.539775
  H      -4.197323     -7.929871      4.088819
  H      -6.972028     -4.876367      1.782648
  H      -6.916083     -5.545664      3.417672
  H      -4.757124     -5.563562      1.248079
  H      -5.551369     -6.984997      1.981605
  H      -1.173243     -5.303102      1.539800
  H      -2.756709     -4.980326      0.823933
  H      -2.075459     -6.585781      3.347795
  H      -2.859239     -7.187313      1.858341
  C      -0.415317     -2.833466      1.469522
  C      -1.811745     -2.677044      2.082740
  C      -2.806679     -2.027250      1.101513
  C      -2.509051     -0.561590      0.742434
  C      -3.703742      0.084944      0.094653
  C      -4.788684      0.516220      0.873641
  C      -5.943785      1.025561      0.288239
  C      -6.061979      1.128192     -1.109706
  C      -7.295635      1.652024     -1.734021
  C      -7.244733      2.422700     -2.909633
  C      -8.410594      2.912079     -3.497811
  C      -9.656182      2.642349     -2.924734
  C      -9.722983      1.877636     -1.757124
  C      -8.556956      1.388430     -1.169294
  C      -4.970217      0.709882     -1.889563
  C      -3.816648      0.197672     -1.297483
  C      -7.484370     -2.341049      2.115220
  C      -6.645411     -2.689275      3.351918
  C      -7.550270     -2.925215      4.583166
  C      -6.758222     -2.981734      5.899522
  C      -7.350283     -3.859467      6.960665
  C      -7.561842     -5.228424      6.716516
  C      -8.108700     -6.063696      7.683404
  C      -8.469860     -5.575635      8.954741
  C      -9.100379     -6.453063      9.961701
  C      -8.855049     -7.839213      9.979913
  C      -9.460530     -8.667680     10.922462
  C     -10.331071     -8.135563     11.876246
  C     -10.588023     -6.762583     11.872738
  C      -9.983524     -5.934014     10.929062
  C      -8.225011     -4.213345      9.211177
  C      -7.680857     -3.378420      8.236295
  C      -1.546447     -4.556068      7.049022
  C      -3.076059     -4.436653      6.937403
  C      -3.811891     -4.959131      8.201804
  C      -3.164247     -6.130356      8.963748
  C      -4.054187     -6.615752     10.076893
  C      -4.225093     -5.857175     11.244369
  C      -5.086974     -6.273115     12.255132
  C      -5.808639     -7.474575     12.144008
  C      -6.733520     -7.910874     13.211252
  C      -6.896559     -9.273300     13.518298
  C      -7.780455     -9.683806     14.515411
  C      -8.521956     -8.739759     15.230626
  C      -8.369284     -7.382559     14.937310
  C      -7.485911     -6.973535     13.939623
  C      -5.627311     -8.240202     10.980600
  C      -4.773203     -7.813039      9.965429
  H       0.262888     -3.340776      2.171454
  H       0.014464     -1.848263      1.235699
  H      -0.440986     -3.412944      0.534476
  H      -1.704272     -1.973207      2.929664
  H      -3.803070     -2.077331      1.573190
  H      -2.876875     -2.625717      0.177444
  H      -1.634889     -0.493679      0.077040
  H      -2.250609     -0.017284      1.668565
  H      -4.724492      0.452398      1.963890
  H      -6.762297      1.370810      0.922544
  H      -6.275902      2.660910     -3.352612
  H      -8.345495      3.515410     -4.405274
  H     -10.568483      3.024928     -3.385280
  H     -10.691052      1.652041     -1.305822
  H      -8.623159      0.769309     -0.272450
  H      -5.038165      0.759719     -2.978000
  H      -2.989746     -0.136761     -1.929144
  H      -8.241644     -3.110573      1.903473
  H      -6.843672     -2.229846      1.228463
  H      -8.017645     -1.391926      2.274956
  H      -6.020634     -1.803996      3.571343
  H      -8.095315     -3.871047      4.435024
  H      -8.317493     -2.135096      4.636023
  H      -6.619116     -1.962756      6.297375
  H      -5.741448     -3.371250      5.646217
  H      -7.297986     -5.642521      5.740338
  H      -8.289612     -7.111875      7.438409
  H      -8.151958     -8.267546      9.264782
  H      -9.236226     -9.736109     10.925271
  H     -10.791904     -8.781895     12.624250
  H     -11.268705     -6.332573     12.610186
  H     -10.218836     -4.868356     10.924111
  H      -8.453161     -3.802968     10.196558
  H      -7.507053     -2.324372      8.469358
  H      -1.072424     -4.084053      6.178155
  H      -1.171810     -4.063416      7.960295
  H      -1.220535     -5.605529      7.080158
  H      -3.307314     -3.359245      6.888418
  H      -3.918188     -4.122054      8.910923
  H      -4.838502     -5.233672      7.910609
  H      -2.198129     -5.803387      9.380687
  H      -2.944786     -6.966413      8.283462
  H      -3.665270     -4.926036     11.364283
  H      -5.184428     -5.672192     13.161311
  H      -6.306861    -10.017189     12.979364
  H      -7.885508    -10.746839     14.740969
  H      -9.215194     -9.060141     16.010310
  H      -8.954813     -6.637080     15.478797
  H      -7.403388     -5.913568     13.692835
  H      -6.190730     -9.166239     10.857938
  H      -4.662913     -8.417817      9.061624
  N      -3.606520     -1.820458      4.733624
  H      -4.178477     -1.554161      5.543013
  H      -3.843347     -1.155626      3.990091
  H      -2.634352     -1.615456      4.987133
  N      -1.598406     -4.130861      4.540892
  N      -2.461767     -3.893994      4.331218
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6567.763764526609
  N      -2.320952     -3.913813      2.599495
  C      -2.206253     -5.113099      1.766251
  C      -2.722248     -6.325518      2.542306
  N      -4.015985     -5.990274      3.203506
  C      -5.138525     -5.974141      2.222892
  C      -6.255391     -5.044106      2.686183
  N      -5.664355     -3.793072      3.155847
  Mo     -3.811053     -3.974414      3.968430
  N      -3.544194     -4.957772      5.721675
  C      -3.528876     -6.413156      5.613482
  C      -4.317112     -6.845323      4.382354
  H      -4.011013     -6.893702      6.485625
  H      -2.495691     -6.820898      5.570563
  H      -5.387575     -6.715457      4.593384
  H      -4.136422     -7.910650      4.144689
  H      -6.938799     -4.899588      1.826919
  H      -6.862786     -5.540904      3.472835
  H      -4.726570     -5.589682      1.279690
  H      -5.510573     -6.999825      2.045900
  H      -1.157793     -5.322338      1.481484
  H      -2.765238     -5.020512      0.807446
  H      -2.011387     -6.584634      3.339893
  H      -2.832693     -7.203659      1.879170
  C      -0.406395     -2.852596      1.346925
  C      -1.781906     -2.687501      2.001956
  C      -2.806512     -2.044476      1.046105
  C      -2.516213     -0.582291      0.664890
  C      -3.726739      0.064182      0.047770
  C      -4.786235      0.507843      0.854599
  C      -5.955592      1.017950      0.298912
  C      -6.114686      1.108804     -1.095790
  C      -7.363713      1.633475     -1.687974
  C      -7.343941      2.393474     -2.871458
  C      -8.524318      2.883678     -3.429234
  C      -9.753677      2.625499     -2.817142
  C      -9.789574      1.871492     -1.641250
  C      -8.609045      1.381444     -1.083832
  C      -5.048502      0.677993     -1.903803
  C      -3.880443      0.165266     -1.341521
  C      -7.454866     -2.360605      2.123713
  C      -6.603650     -2.689817      3.357615
  C      -7.503806     -2.912794      4.595430
  C      -6.720737     -2.955294      5.917612
  C      -7.330271     -3.826462      6.975170
  C      -7.541336     -5.194779      6.730470
  C      -8.106665     -6.026581      7.689286
  C      -8.487622     -5.535166      8.952818
  C      -9.139807     -6.410414      9.948244
  C      -8.900208     -7.797105      9.970286
  C      -9.527192     -8.623660     10.900376
  C     -10.413966     -8.088439     11.837064
  C     -10.665131     -6.714586     11.829667
  C     -10.039017     -5.888066     10.898371
  C      -8.242419     -4.173748      9.211655
  C      -7.679513     -3.341712      8.244106
  C      -1.475947     -4.556377      7.171112
  C      -2.999781     -4.422531      6.989752
  C      -3.766883     -4.954669      8.231036
  C      -3.140237     -6.137336      8.992757
  C      -4.051533     -6.630707     10.084765
  C      -4.237592     -5.880542     11.255226
  C      -5.116454     -6.300098     12.249159
  C      -5.841049     -7.497485     12.118153
  C      -6.782378     -7.935846     13.169966
  C      -6.955658     -9.299085     13.467590
  C      -7.854256     -9.710600     14.451108
  C      -8.600528     -8.766803     15.161734
  C      -8.438081     -7.408805     14.877307
  C      -7.540008     -6.998744     13.893225
  C      -5.645363     -8.255275     10.951683
  C      -4.773921     -7.824003      9.952575
  H       0.292911     -3.353558      2.032147
  H       0.016229     -1.870309      1.089801
  H      -0.462620     -3.441528      0.419214
  H      -1.647100     -1.974442      2.839095
  H      -3.788073     -2.087944      1.548461
  H      -2.906376     -2.651165      0.130214
  H      -1.662582     -0.523684     -0.027416
  H      -2.227799     -0.030926      1.578022
  H      -4.690142      0.453498      1.943037
  H      -6.753272      1.373244      0.953848
  H      -6.387517      2.622741     -3.345056
  H      -8.483186      3.478624     -4.343612
  H     -10.677339      3.008723     -3.253897
  H     -10.744938      1.654918     -1.159474
  H      -8.651677      0.770616     -0.179901
  H      -5.148368      0.718578     -2.990168
  H      -3.074209     -0.178814     -1.994364
  H      -8.210435     -3.136129      1.928480
  H      -6.822197     -2.258100      1.230196
  H      -7.991311     -1.411865      2.275314
  H      -5.980207     -1.799044      3.560434
  H      -8.045885     -3.861860      4.457975
  H      -8.272251     -2.123229      4.637180
  H      -6.584093     -1.933551      6.309053
  H      -5.703161     -3.347609      5.679348
  H      -7.263215     -5.611313      5.759309
  H      -8.287211     -7.074458      7.442898
  H      -8.185409     -8.227763      9.268341
  H      -9.307513     -9.692993     10.906792
  H     -10.892290     -8.733310     12.575142
  H     -11.358385     -6.282255     12.553885
  H     -10.270043     -4.821505     10.889161
  H      -8.486030     -3.761468     10.192639
  H      -7.506775     -2.287674      8.477807
  H      -0.952364     -4.085324      6.333466
  H      -1.144534     -4.072887      8.104621
  H      -1.161823     -5.609265      7.211249
  H      -3.220940     -3.342693      6.943052
  H      -3.883160     -4.124514      8.946655
  H      -4.788902     -5.220045      7.915980
  H      -2.181384     -5.818630      9.431755
  H      -2.910823     -6.966880      8.307854
  H      -3.675538     -4.952952     11.391067
  H      -5.225036     -5.705686     13.158360
  H      -6.362244    -10.042876     12.932608
  H      -7.967014    -10.774273     14.669820
  H      -9.305163     -9.087985     15.930797
  H      -9.027193     -6.663433     15.415043
  H      -7.449317     -5.937813     13.652820
  H      -6.210498     -9.178131     10.813687
  H      -4.651991     -8.422448      9.046054
  N      -3.532354     -1.792121      4.703027
  H      -4.094866     -1.516864      5.515695
  H      -3.781328     -1.138483      3.953298
  H      -2.556622     -1.581296      4.941175
  N      -1.410566     -4.111547      4.541479
  N      -2.337990     -3.870224      4.324880
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6567.896808740848
  N      -2.277150     -3.921832      2.559578
  C      -2.184657     -5.131758      1.744314
  C      -2.684987     -6.338315      2.542846
  N      -3.972419     -5.996868      3.214466
  C      -5.101262     -5.991903      2.239060
  C      -6.220998     -5.060960      2.696209
  N      -5.633696     -3.804511      3.152032
  Mo     -3.759115     -3.974471      3.965490
  N      -3.500979     -4.949346      5.739469
  C      -3.487844     -6.404411      5.634765
  C      -4.270950     -6.840485      4.403423
  H      -3.975798     -6.881129      6.505428
  H      -2.454734     -6.813856      5.598930
  H      -5.340899     -6.706062      4.614539
  H      -4.092739     -7.907198      4.171429
  H      -6.907911     -4.929454      1.837103
  H      -6.823785     -5.552354      3.489974
  H      -4.693939     -5.616386      1.290414
  H      -5.471325     -7.020289      2.074905
  H      -1.141491     -5.341049      1.440205
  H      -2.765963     -5.056462      0.796692
  H      -1.962097     -6.592024      3.331187
  H      -2.806246     -7.221302      1.888851
  C      -0.397340     -2.865267      1.262536
  C      -1.757473     -2.698191      1.947673
  C      -2.803544     -2.056905      1.013388
  C      -2.519797     -0.595462      0.623240
  C      -3.741048      0.053495      0.030693
  C      -4.782234      0.502262      0.858254
  C      -5.961027      1.015331      0.325717
  C      -6.148635      1.103959     -1.065513
  C      -7.407901      1.631810     -1.632725
  C      -7.410084      2.389416     -2.817856
  C      -8.600098      2.882632     -3.352017
  C      -9.817330      2.629924     -2.714030
  C      -9.831400      1.878343     -1.536143
  C      -8.641232      1.385279     -1.002372
  C      -5.100865      0.667927     -1.894472
  C      -3.923175      0.152443     -1.355367
  C      -7.433980     -2.389118      2.110289
  C      -6.577975     -2.704821      3.344691
  C      -7.477705     -2.921032      4.584032
  C      -6.700913     -2.952362      5.910273
  C      -7.319487     -3.819363      6.967054
  C      -7.527761     -5.188281      6.725520
  C      -8.102830     -6.016392      7.681785
  C      -8.496361     -5.519825      8.939089
  C      -9.159831     -6.391646      9.930637
  C      -8.921327     -7.778020      9.959408
  C      -9.559243     -8.601401     10.884953
  C     -10.456017     -8.062615     11.809841
  C     -10.706094     -6.688732     11.795634
  C     -10.068929     -5.865557     10.868811
  C      -8.253385     -4.158082      9.195406
  C      -7.680750     -3.329640      8.230171
  C      -1.444019     -4.555843      7.227549
  C      -2.963666     -4.417063      7.013654
  C      -3.749262     -4.948959      8.244467
  C      -3.134448     -6.133606      9.013232
  C      -4.057742     -6.627123     10.095040
  C      -4.254955     -5.876596     11.263540
  C      -5.143578     -6.295445     12.248999
  C      -5.867232     -7.492718     12.111388
  C      -6.818096     -7.930038     13.155047
  C      -6.994245     -9.292976     13.452344
  C      -7.901331     -9.703416     14.428520
  C      -8.653398     -8.758827     15.131900
  C      -8.488349     -7.401117     14.847561
  C      -7.581814     -6.992094     13.870840
  C      -5.660648     -8.250792     10.947034
  C      -4.779499     -7.820036      9.956090
  H       0.317218     -3.363862      1.933256
  H       0.018606     -1.883561      0.993172
  H      -0.474710     -3.457020      0.338167
  H      -1.604148     -1.982153      2.780203
  H      -3.774015     -2.098771      1.536966
  H      -2.923736     -2.665558      0.101304
  H      -1.681163     -0.540129     -0.087344
  H      -2.210784     -0.043152      1.529024
  H      -4.663867      0.449879      1.944591
  H      -6.743759      1.374874      0.996163
  H      -6.462910      2.614435     -3.311647
  H      -8.575913      3.475651     -4.268243
  H     -10.748537      3.015507     -3.132292
  H     -10.777291      1.666025     -1.034207
  H      -8.667174      0.776358     -0.096530
  H      -5.222979      0.706751     -2.978627
  H      -3.131699     -0.195502     -2.024019
  H      -8.186440     -3.169680      1.923248
  H      -6.804050     -2.290909      1.214344
  H      -7.974667     -1.441792      2.255265
  H      -5.957715     -1.809437      3.538962
  H      -8.016126     -3.872959      4.452953
  H      -8.248480     -2.133331      4.617141
  H      -6.568106     -1.928321      6.296718
  H      -5.682312     -3.344505      5.682357
  H      -7.240301     -5.608506      5.758689
  H      -8.281295     -7.065096      7.437596
  H      -8.199237     -8.211052      9.266549
  H      -9.340518     -9.670826     10.897016
  H     -10.943250     -8.704924     12.544308
  H     -11.407141     -6.253726     12.510667
  H     -10.299077     -4.798872     10.853570
  H      -8.506871     -3.742238     10.172358
  H      -7.510499     -2.274689      8.461340
  H      -0.897989     -4.087980      6.403930
  H      -1.135631     -4.072649      8.169085
  H      -1.134497     -5.609783      7.275704
  H      -3.180475     -3.336400      6.963464
  H      -3.872471     -4.118973      8.959176
  H      -4.767982     -5.211642      7.916708
  H      -2.180787     -5.816287      9.463741
  H      -2.897931     -6.962987      8.330671
  H      -3.693659     -4.949344     11.404706
  H      -5.260577     -5.700862     13.157029
  H      -6.396314    -10.037360     12.923225
  H      -8.016145    -10.766861     14.647266
  H      -9.364621     -9.079169     15.895224
  H      -9.081925     -6.655164     15.379539
  H      -7.488828     -5.931410     13.630214
  H      -6.224495     -9.173740     10.804012
  H      -4.648910     -8.418932      9.051080
  N      -3.494540     -1.782227      4.681447
  H      -4.055761     -1.504078      5.493745
  H      -3.750151     -1.135894      3.927428
  H      -2.518502     -1.565288      4.914264
  N      -1.245631     -4.105217      4.556557
  N      -2.229160     -3.860057      4.328200
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6567.984837190927
  N      -2.226749     -3.928652      2.510563
  C      -2.159337     -5.150997      1.717922
  C      -2.638888     -6.348143      2.544895
  N      -3.916949     -5.998985      3.230810
  C      -5.055593     -6.008202      2.265443
  C      -6.175299     -5.075706      2.719955
  N      -5.588920     -3.813610      3.157317
  Mo     -3.691270     -3.968441      3.961772
  N      -3.441619     -4.929870      5.761072
  C      -3.431397     -6.384772      5.661581
  C      -4.210099     -6.827755      4.432016
  H      -3.925611     -6.856035      6.531364
  H      -2.398441     -6.795991      5.633969
  H      -5.279174     -6.687846      4.644373
  H      -4.035475     -7.896459      4.207975
  H      -6.869647     -4.958880      1.864322
  H      -6.769808     -5.560049      3.524493
  H      -4.657201     -5.644016      1.308857
  H      -5.424101     -7.039548      2.118053
  H      -1.123578     -5.361641      1.389565
  H      -2.767455     -5.095862      0.785479
  H      -1.900822     -6.594216      3.321299
  H      -2.773656     -7.237656      1.903184
  C      -0.390411     -2.882063      1.155641
  C      -1.730348     -2.709983      1.877960
  C      -2.802462     -2.072990      0.969788
  C      -2.526939     -0.613980      0.564149
  C      -3.761210      0.036164      0.000874
  C      -4.778471      0.494057      0.852736
  C      -5.968687      1.009156      0.348299
  C      -6.192533      1.090425     -1.037937
  C      -7.464143      1.620442     -1.574904
  C      -7.494296      2.371087     -2.764007
  C      -8.695860      2.866394     -3.269628
  C      -9.896883      2.622765     -2.598340
  C      -9.883133      1.878155     -1.416046
  C      -8.681408      1.382994     -0.910858
  C      -5.168780      0.645097     -1.891523
  C      -3.979406      0.127895     -1.380489
  C      -7.400647     -2.414655      2.110709
  C      -6.536725     -2.716692      3.343181
  C      -7.435085     -2.923235      4.585092
  C      -6.665596     -2.946104      5.915026
  C      -7.298917     -3.807502      6.968596
  C      -7.511378     -5.175823      6.728197
  C      -8.102263     -5.997978      7.680142
  C      -8.507902     -5.495104      8.930869
  C      -9.189503     -6.360581      9.916377
  C      -8.959741     -7.748015      9.951575
  C      -9.615446     -8.565253     10.870200
  C     -10.521546     -8.018578     11.781102
  C     -10.762835     -6.643304     11.760491
  C     -10.107776     -5.826376     10.840557
  C      -8.260332     -4.134500      9.186276
  C      -7.671823     -3.312019      8.225438
  C      -1.402419     -4.552767      7.312227
  C      -2.913609     -4.404133      7.046299
  C      -3.725783     -4.937022      8.260708
  C      -3.127944     -6.126569      9.035803
  C      -4.066682     -6.623254     10.102879
  C      -4.277935     -5.876921     11.271780
  C      -5.178549     -6.299008     12.244989
  C      -5.900940     -7.495605     12.094313
  C      -6.863127     -7.936870     13.126044
  C      -7.042009     -9.301038     13.416075
  C      -7.958721     -9.715639     14.381466
  C      -8.717935     -8.774094     15.081153
  C      -8.550508     -7.415241     14.803832
  C      -7.634380     -7.002030     13.837885
  C      -5.681043     -8.248956     10.929371
  C      -4.787804     -7.814917      9.950643
  H       0.342770     -3.376434      1.808810
  H       0.017380     -1.902140      0.868451
  H      -0.494805     -3.479719      0.237728
  H      -1.553418     -1.988521      2.701965
  H      -3.758309     -2.110930      1.519889
  H      -2.948298     -2.686682      0.064881
  H      -1.707802     -0.565162     -0.169200
  H      -2.192017     -0.057680      1.458167
  H      -4.631726      0.447711      1.935876
  H      -6.731905      1.376266      1.036872
  H      -6.559491      2.589037     -3.283841
  H      -8.693297      3.453935     -4.189680
  H     -10.837140      3.009986     -2.994243
  H     -10.816370      1.672925     -0.888147
  H      -8.686045      0.779482     -0.001055
  H      -5.319184      0.678168     -2.972307
  H      -3.207144     -0.227101     -2.067637
  H      -8.151388     -3.199454      1.934734
  H      -6.776052     -2.322243      1.210403
  H      -7.944035     -1.468131      2.250017
  H      -5.917829     -1.817587      3.526230
  H      -7.972444     -3.876629      4.461302
  H      -8.206160     -2.135515      4.609159
  H      -6.532997     -1.920730      6.297696
  H      -5.647501     -3.341998      5.698105
  H      -7.216001     -5.600509      5.765419
  H      -8.284164     -7.046254      7.436846
  H      -8.231017     -8.187077      9.269553
  H      -9.403666     -9.635949     10.887749
  H     -11.023161     -8.656141     12.509981
  H     -11.471033     -6.202276     12.464682
  H     -10.331155     -4.758353     10.819420
  H      -8.523283     -3.714263     10.158722
  H      -7.498979     -2.257245      8.455273
  H      -0.820539     -4.089024      6.513879
  H      -1.129850     -4.072366      8.266316
  H      -1.101789     -5.608794      7.371068
  H      -3.123527     -3.322090      6.993834
  H      -3.858136     -4.108557      8.975608
  H      -4.739295     -5.194623      7.915294
  H      -2.181038     -5.813151      9.502426
  H      -2.882677     -6.953879      8.353910
  H      -3.717502     -4.950815     11.423480
  H      -5.305795     -5.708058     13.154000
  H      -6.438461    -10.043150     12.890138
  H      -8.075369    -10.779981     14.594814
  H      -9.436607     -9.097662     15.836092
  H      -9.149551     -6.671580     15.332877
  H      -7.539218     -5.940448     13.602732
  H      -6.243269     -9.171346     10.776136
  H      -4.646407     -8.410768      9.045238
  N      -3.443966     -1.763654      4.651794
  H      -4.001943     -1.481567      5.464749
  H      -3.709855     -1.127292      3.892704
  H      -2.467618     -1.538470      4.875372
  N      -1.067715     -4.087025      4.557200
  N      -2.098211     -3.843350      4.323777
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.043380931426
  N      -2.178275     -3.936853      2.463133
  C      -2.129252     -5.168216      1.690548
  C      -2.587666     -6.357511      2.541382
  N      -3.859145     -6.004714      3.237274
  C      -5.003557     -6.026849      2.278067
  C      -6.124801     -5.096274      2.730487
  N      -5.541154     -3.830200      3.156392
  Mo     -3.625673     -3.968090      3.955832
  N      -3.393689     -4.919731      5.775474
  C      -3.382111     -6.374119      5.677577
  C      -4.151334     -6.823361      4.445998
  H      -3.884248     -6.843249      6.543578
  H      -2.348254     -6.784462      5.660491
  H      -5.220812     -6.681045      4.655248
  H      -3.977670     -7.893107      4.227525
  H      -6.824100     -4.991518      1.877159
  H      -6.712948     -5.577138      3.542015
  H      -4.611971     -5.670089      1.316218
  H      -5.368142     -7.061088      2.142472
  H      -1.100281     -5.378544      1.340290
  H      -2.760616     -5.131208      0.772578
  H      -1.837526     -6.596806      3.307964
  H      -2.731816     -7.251948      1.909002
  C      -0.385389     -2.894977      1.058108
  C      -1.706114     -2.721029      1.814740
  C      -2.802269     -2.087124      0.932552
  C      -2.535453     -0.629550      0.515708
  C      -3.781013      0.022558     -0.019520
  C      -4.775654      0.487683      0.854711
  C      -5.975566      1.005929      0.377182
  C      -6.232589      1.082763     -1.003450
  C      -7.514607      1.616186     -1.511669
  C      -7.569963      2.362320     -2.702626
  C      -8.781126      2.860997     -3.181312
  C      -9.966698      2.625306     -2.480453
  C      -9.927875      1.885225     -1.295876
  C      -8.716532      1.386675     -0.817673
  C      -5.231572      0.629924     -1.879736
  C      -4.032188      0.109998     -1.395552
  C      -7.359862     -2.443922      2.104584
  C      -6.492769     -2.736751      3.337240
  C      -7.393546     -2.937086      4.577976
  C      -6.631837     -2.955890      5.911771
  C      -7.278756     -3.811968      6.962582
  C      -7.498193     -5.179687      6.725172
  C      -8.103695     -5.993695      7.675413
  C      -8.517301     -5.482106      8.919992
  C      -9.215000     -6.338214      9.903199
  C      -8.995392     -7.726804      9.947079
  C      -9.666438     -8.535047     10.862708
  C     -10.577932     -7.977465     11.761413
  C     -10.809126     -6.600653     11.732107
  C     -10.138593     -5.792826     10.815150
  C      -8.262786     -4.122688      9.171869
  C      -7.659679     -3.308659      8.213185
  C      -1.376194     -4.548183      7.365259
  C      -2.880456     -4.394586      7.066063
  C      -3.715079     -4.923540      8.269945
  C      -3.132131     -6.113668      9.056583
  C      -4.083185     -6.609361     10.113356
  C      -4.307542     -5.863812     11.280579
  C      -5.217305     -6.288022     12.244718
  C      -5.936381     -7.485890     12.086116
  C      -6.906954     -7.931138     13.108493
  C      -7.084886     -9.296492     13.393726
  C      -8.008554     -9.715893     14.350392
  C      -8.775856     -8.778073     15.046130
  C      -8.609551     -7.418161     14.773575
  C      -7.686539     -7.000158     13.816318
  C      -5.704134     -8.237377     10.922559
  C      -4.801775     -7.801444      9.953235
  H       0.365081     -3.385990      1.693631
  H       0.013466     -1.915854      0.756466
  H      -0.514407     -3.496493      0.145825
  H      -1.508421     -1.996203      2.631694
  H      -3.744020     -2.123419      1.506457
  H      -2.970865     -2.703779      0.033602
  H      -1.734670     -0.585293     -0.237831
  H      -2.177267     -0.071091      1.399232
  H      -4.602825      0.445193      1.934143
  H      -6.720227      1.379273      1.082515
  H      -6.646914      2.574057     -3.245499
  H      -8.798075      3.444957     -4.103476
  H     -10.914487      3.015176     -2.855228
  H     -10.849073      1.686192     -0.744964
  H      -8.701960      0.786700      0.094345
  H      -5.407882      0.659569     -2.956693
  H      -3.278045     -0.250478     -2.099762
  H      -8.108399     -3.232068      1.934133
  H      -6.737396     -2.354312      1.202483
  H      -7.906161     -1.498646      2.239718
  H      -5.875842     -1.834887      3.514529
  H      -7.930978     -3.890745      4.457611
  H      -8.164264     -2.148847      4.593847
  H      -6.498615     -1.930112      6.292707
  H      -5.614931     -3.356215      5.704503
  H      -7.198334     -5.610666      5.766323
  H      -8.291145     -7.041595      7.434938
  H      -8.262890     -8.174142      9.274573
  H      -9.462605     -9.607076     10.887447
  H     -11.091795     -8.608079     12.487861
  H     -11.521404     -6.151254     12.426814
  H     -10.354018     -4.723341     10.786599
  H      -8.531975     -3.695928     10.139567
  H      -7.482095     -2.254059      8.439947
  H      -0.770738     -4.088448      6.582326
  H      -1.129733     -4.066690      8.325455
  H      -1.080603     -5.604917      7.434036
  H      -3.086252     -3.311960      7.008770
  H      -3.855360     -4.092948      8.981000
  H      -4.723741     -5.178941      7.911203
  H      -2.191292     -5.801621      9.535554
  H      -2.879376     -6.942398      8.379339
  H      -3.749454     -4.937384     11.438869
  H      -5.354036     -5.698235     13.153098
  H      -6.475005    -10.035776     12.871105
  H      -8.124204    -10.781064     14.560116
  H      -9.499902     -9.105328     15.794310
  H      -9.214756     -6.677333     15.299555
  H      -7.592080     -5.937887     13.585177
  H      -6.262990     -9.160858     10.762976
  H      -4.650254     -8.396968      9.049233
  N      -3.407762     -1.753105      4.628561
  H      -3.967565     -1.472341      5.440481
  H      -3.682354     -1.125066      3.865599
  H      -2.433233     -1.517746      4.848259
  N      -0.899370     -4.069364      4.567086
  N      -1.968393     -3.834031      4.326057
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.082265374292
  N      -2.128075     -3.946221      2.411665
  C      -2.093066     -5.185805      1.659228
  C      -2.526424     -6.365585      2.536201
  N      -3.791037     -6.010557      3.242531
  C      -4.941527     -6.046885      2.290824
  C      -6.062773     -5.119289      2.744458
  N      -5.480344     -3.850192      3.159864
  Mo     -3.549932     -3.967873      3.948990
  N      -3.341147     -4.907418      5.788309
  C      -3.325131     -6.361373      5.692221
  C      -4.082712     -6.819574      4.457885
  H      -3.835886     -6.828953      6.553833
  H      -2.289794     -6.768910      5.687751
  H      -5.153163     -6.676497      4.662236
  H      -3.908841     -7.890330      4.245854
  H      -6.768534     -5.025333      1.895313
  H      -6.643199     -5.597392      3.563389
  H      -4.558974     -5.696724      1.323358
  H      -5.301167     -7.084226      2.166796
  H      -1.071803     -5.395719      1.285661
  H      -2.747735     -5.167896      0.756971
  H      -1.764067     -6.595865      3.293007
  H      -2.678492     -7.265880      1.913920
  C      -0.384615     -2.908473      0.951921
  C      -1.683757     -2.733102      1.745475
  C      -2.805671     -2.104084      0.891650
  C      -2.549033     -0.648559      0.461365
  C      -3.806062      0.005387     -0.043774
  C      -4.774849      0.480114      0.853893
  C      -5.984355      1.002280      0.405723
  C      -6.277820      1.072867     -0.967850
  C      -7.570053      1.610648     -1.444766
  C      -7.652514      2.350561     -2.637971
  C      -8.873012      2.853637     -3.087439
  C     -10.040951      2.628653     -2.354259
  C      -9.975155      1.894824     -1.166977
  C      -8.754455      1.391844     -0.718041
  C      -5.302859      0.609956     -1.867967
  C      -4.093455      0.086733     -1.413081
  C      -7.303033     -2.473461      2.104024
  C      -6.435077     -2.759701      3.337843
  C      -7.340924     -2.954373      4.575184
  C      -6.588679     -2.974199      5.913310
  C      -7.252696     -3.823349      6.960111
  C      -7.486261     -5.189295      6.725502
  C      -8.110001     -5.991777      7.674377
  C      -8.528491     -5.469193      8.912863
  C      -9.245727     -6.311783      9.894436
  C      -9.042525     -7.702379      9.948081
  C      -9.732007     -8.497631     10.861534
  C     -10.645789     -7.924277     11.747801
  C     -10.860699     -6.545075     11.708711
  C     -10.171600     -5.750306     10.793963
  C      -8.260598     -4.112084      9.160849
  C      -7.639108     -3.310026      8.204331
  C      -1.352839     -4.539368      7.420816
  C      -2.848178     -4.380488      7.084267
  C      -3.708578     -4.902775      8.275937
  C      -3.142250     -6.092359      9.076329
  C      -4.106343     -6.587427     10.121746
  C      -4.345790     -5.844452     11.287842
  C      -5.264182     -6.273814     12.242007
  C      -5.977728     -7.473972     12.073725
  C      -6.955581     -7.927607     13.085746
  C      -7.129796     -9.295321     13.362246
  C      -8.059236     -9.724199     14.309076
  C      -8.836168     -8.793709     15.003857
  C      -8.673580     -7.431656     14.740208
  C      -7.744901     -7.004224     13.792680
  C      -5.731774     -8.221251     10.910449
  C      -4.820600     -7.780703      9.951811
  H       0.384623     -3.394689      1.568231
  H       0.003373     -1.930303      0.633786
  H      -0.539819     -3.515220      0.047137
  H      -1.464397     -2.003857      2.553386
  H      -3.731316     -2.138680      1.491088
  H      -2.998486     -2.724800      0.000290
  H      -1.768740     -0.610126     -0.313615
  H      -2.165787     -0.086734      1.332097
  H      -4.573252      0.443144      1.928512
  H      -6.707698      1.384060      1.128514
  H      -6.742844      2.553899     -3.206008
  H      -8.910972      3.432662     -4.012077
  H     -10.996073      3.021992     -2.706089
  H     -10.882632      1.704165     -0.590911
  H      -8.719223      0.796752      0.196597
  H      -5.507664      0.634796     -2.939993
  H      -3.359989     -0.281000     -2.135159
  H      -8.049694     -3.264064      1.936705
  H      -6.681405     -2.385689      1.201150
  H      -7.851629     -1.529269      2.235846
  H      -5.819713     -1.856086      3.511570
  H      -7.881105     -3.906511      4.455575
  H      -8.109351     -2.163852      4.582997
  H      -6.451800     -1.949190      6.294646
  H      -5.574410     -3.382647      5.715630
  H      -7.185402     -5.628337      5.770230
  H      -8.308441     -7.038298      7.436911
  H      -8.308585     -8.161861      9.285366
  H      -9.540912     -9.571729     10.894355
  H     -11.174194     -8.544909     12.472490
  H     -11.574558     -6.083519     12.393751
  H     -10.374215     -4.678571     10.757262
  H      -8.533719     -3.676776     10.123379
  H      -7.451608     -2.256476      8.427763
  H      -0.721887     -4.084446      6.655674
  H      -1.135252     -4.056026      8.386658
  H      -1.063118     -5.596773      7.501625
  H      -3.049726     -3.297290      7.020896
  H      -3.858180     -4.068881      8.981357
  H      -4.711170     -5.156494      7.902202
  H      -2.208191     -5.781397      9.568753
  H      -2.880979     -6.922992      8.404780
  H      -3.791543     -4.917158     11.454405
  H      -5.411489     -5.686820     13.150541
  H      -6.512390    -10.029039     12.840624
  H      -8.171720    -10.791030     14.511968
  H      -9.564650     -9.128273     15.744459
  H      -9.286032     -6.696383     15.265577
  H      -7.653184     -5.940395     13.569194
  H      -6.285404     -9.146580     10.742938
  H      -4.657417     -8.374612      9.048745
  N      -3.369010     -1.743685      4.603795
  H      -3.931923     -1.466833      5.414663
  H      -3.653874     -1.124943      3.837101
  H      -2.397353     -1.495676      4.819801
  N      -0.730521     -4.044959      4.572767
  N      -1.829137     -3.826507      4.326781
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.108563890180
  N      -2.079927     -3.956856      2.361577
  C      -2.050700     -5.202593      1.625795
  C      -2.456857     -6.373390      2.527310
  N      -3.716247     -6.019516      3.242206
  C      -4.871275     -6.069459      2.296804
  C      -5.992301     -5.146781      2.754346
  N      -5.410689     -3.876264      3.163842
  Mo     -3.470995     -3.971935      3.941415
  N      -3.292019     -4.900238      5.795645
  C      -3.265694     -6.353785      5.700229
  C      -4.008833     -6.822516      4.461399
  H      -3.784449     -6.822444      6.556415
  H      -2.227832     -6.755036      5.709359
  H      -5.081192     -6.682398      4.658470
  H      -3.831712     -7.893655      4.255140
  H      -6.704225     -5.060085      1.909937
  H      -6.565549     -5.624456      3.578725
  H      -4.498286     -5.722724      1.324866
  H      -5.224260     -7.109994      2.181112
  H      -1.036767     -5.410606      1.230571
  H      -2.725524     -5.203284      0.738099
  H      -1.683965     -6.592556      3.276195
  H      -2.612573     -7.279826      1.914171
  C      -0.387981     -2.917329      0.850247
  C      -1.665608     -2.744297      1.679647
  C      -2.812726     -2.121229      0.854647
  C      -2.567740     -0.667220      0.412742
  C      -3.835305     -0.011498     -0.062666
  C      -4.778130      0.472650      0.857252
  C      -5.995880      0.999713      0.437970
  C      -6.324538      1.064998     -0.927773
  C      -7.625389      1.608379     -1.373993
  C      -7.733425      2.342951     -2.568424
  C      -8.961716      2.851715     -2.989325
  C     -10.111964      2.637879     -2.225515
  C     -10.020705      1.909439     -1.036585
  C      -8.792186      1.400733     -0.616257
  C      -5.375863      0.591973     -1.850463
  C      -4.157752      0.064669     -1.424453
  C      -7.232725     -2.505687      2.102511
  C      -6.368948     -2.788847      3.340417
  C      -7.283846     -2.980925      4.570790
  C      -6.543400     -3.006220      5.914658
  C      -7.226361     -3.846717      6.957329
  C      -7.478123     -5.210257      6.727308
  C      -8.121626     -5.997905      7.676089
  C      -8.542933     -5.461668      8.907867
  C      -9.280363     -6.287174      9.889579
  C      -9.096100     -7.679776      9.955496
  C      -9.804008     -8.458713     10.869061
  C     -10.717551     -7.866216     11.742789
  C     -10.913876     -6.484617     11.691244
  C     -10.206206     -5.706226     10.776446
  C      -8.258514     -4.107179      9.149926
  C      -7.616817     -3.320527      8.194524
  C      -1.334956     -4.526835      7.456998
  C      -2.823261     -4.366558      7.093573
  C      -3.707260     -4.879469      8.275457
  C      -3.157055     -6.065608      9.092749
  C      -4.133848     -6.558045     10.127766
  C      -4.388669     -5.816719     11.291753
  C      -5.314239     -6.251552     12.237007
  C      -6.020866     -7.454882     12.060958
  C      -7.004216     -7.917724     13.063758
  C      -7.173705     -9.287953     13.331215
  C      -8.107699     -9.727114     14.268813
  C      -8.893934     -8.804635     14.963767
  C      -8.735678     -7.440331     14.709720
  C      -7.802625     -7.002712     13.771230
  C      -5.761486     -8.198602     10.898394
  C      -4.842635     -7.753413      9.949650
  H       0.400056     -3.397806      1.446964
  H      -0.013005     -1.939123      0.517171
  H      -0.566997     -3.528780     -0.047046
  H      -1.426895     -2.011079      2.478694
  H      -3.721922     -2.156244      1.478397
  H      -3.027858     -2.745314     -0.029390
  H      -1.807785     -0.633364     -0.382372
  H      -2.160836     -0.102451      1.270734
  H      -4.548595      0.440749      1.926401
  H      -6.697723      1.390197      1.177145
  H      -6.837119      2.537504     -3.160224
  H      -9.019533      3.426475     -3.915587
  H     -11.073216      3.035711     -2.554883
  H     -10.914442      1.727506     -0.436716
  H      -8.737422      0.809858      0.300139
  H      -5.608209      0.612794     -2.916952
  H      -3.444973     -0.310081     -2.163454
  H      -7.976768     -3.298299      1.933130
  H      -6.608553     -2.417093      1.201513
  H      -7.784159     -1.562986      2.231647
  H      -5.756282     -1.883977      3.515370
  H      -7.828264     -3.930186      4.447505
  H      -8.048840     -2.187140      4.570887
  H      -6.401765     -1.982711      6.297972
  H      -5.532452     -3.424734      5.727158
  H      -7.178433     -5.659666      5.776250
  H      -8.333775     -7.042735      7.443177
  H      -8.362499     -8.153896      9.302774
  H      -9.627444     -9.534881     10.912024
  H     -11.260134     -8.474287     12.467743
  H     -11.627363     -6.008284     12.366495
  H     -10.394040     -4.632194     10.729803
  H      -8.534165     -3.660781     10.106419
  H      -7.416573     -2.268340      8.413076
  H      -0.685384     -4.076004      6.704075
  H      -1.139609     -4.039540      8.425098
  H      -1.048331     -5.583919      7.549635
  H      -3.022543     -3.283329      7.022216
  H      -3.866371     -4.040333      8.972709
  H      -4.703671     -5.133704      7.887819
  H      -2.229770     -5.754471      9.597542
  H      -2.887286     -6.899967      8.429357
  H      -3.839274     -4.887823     11.465450
  H      -5.471997     -5.666659     13.145161
  H      -6.549161    -10.015619     12.809647
  H      -8.216346    -10.795700     14.464420
  H      -9.625903     -9.147128     15.697272
  H      -9.354935     -6.711083     15.235491
  H      -7.714233     -5.937141     13.556253
  H      -6.308617     -9.126638     10.724179
  H      -4.667601     -8.346531      9.048246
  N      -3.334808     -1.742398      4.582940
  H      -3.903710     -1.474296      5.392276
  H      -3.629844     -1.132181      3.813490
  H      -2.367441     -1.479604      4.798189
  N      -0.571486     -4.019281      4.582311
  N      -1.690352     -3.825693      4.331287
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.127094869873
  N      -2.035103     -3.968915      2.312820
  C      -2.004835     -5.220040      1.591025
  C      -2.381420     -6.381531      2.517060
  N      -3.635863     -6.030280      3.240379
  C      -4.795945     -6.093164      2.302369
  C      -5.915071     -5.175181      2.767181
  N      -5.332194     -3.904520      3.172348
  Mo     -3.387856     -3.978158      3.933434
  N      -3.242558     -4.893582      5.798907
  C      -3.200558     -6.346791      5.705649
  C      -3.928457     -6.828925      4.462587
  H      -3.725370     -6.817735      6.557067
  H      -2.159315     -6.738293      5.728583
  H      -5.003130     -6.694975      4.651876
  H      -3.745452     -7.900167      4.263019
  H      -6.634358     -5.092073      1.929223
  H      -6.480750     -5.653019      3.596835
  H      -4.434504     -5.748289      1.325919
  H      -5.141916     -7.136788      2.193879
  H      -0.998076     -5.425212      1.175457
  H      -2.697342     -5.239857      0.717037
  H      -1.598331     -6.586040      3.258977
  H      -2.537503     -7.295529      1.914138
  C      -0.397112     -2.923524      0.750682
  C      -1.652480     -2.755705      1.615657
  C      -2.824742     -2.140286      0.820234
  C      -2.592785     -0.687843      0.366593
  C      -3.870193     -0.030661     -0.079276
  C      -4.786203      0.464428      0.861600
  C      -6.010859      0.997327      0.470558
  C      -6.374210      1.056483     -0.886594
  C      -7.682182      1.606674     -1.302722
  C      -7.814922      2.335305     -2.498311
  C      -9.049660      2.850920     -2.891037
  C     -10.181696      2.650027     -2.097101
  C     -10.065823      1.927586     -0.906650
  C      -8.830835      1.411997     -0.514535
  C      -5.452791      0.571574     -1.830470
  C      -4.227288      0.039454     -1.432742
  C      -7.149551     -2.536059      2.104326
  C      -6.293910     -2.819618      3.348438
  C      -7.220520     -3.012023      4.569156
  C      -6.493567     -3.047648      5.919555
  C      -7.198081     -3.877508      6.957205
  C      -7.472795     -5.237313      6.731678
  C      -8.138043     -6.007622      7.680331
  C      -8.559996     -5.456600      8.905363
  C      -9.318585     -6.262567      9.887558
  C      -9.156340     -7.657195      9.966145
  C      -9.882804     -8.417527     10.880912
  C     -10.793196     -7.803545     11.742911
  C     -10.968168     -6.419565     11.678255
  C     -10.241794     -5.659828     10.762318
  C      -8.255373     -4.105581      9.141324
  C      -7.591142     -3.336940      8.187253
  C      -1.321118     -4.510854      7.489824
  C      -2.801735     -4.350259      7.098494
  C      -3.709656     -4.852173      8.269172
  C      -3.175666     -6.033315      9.104244
  C      -4.165858     -6.523144     10.127958
  C      -4.436293     -5.784036     11.289774
  C      -5.367770     -6.225509     12.226558
  C      -6.066509     -7.432361     12.043104
  C      -7.053485     -7.905838     13.037696
  C      -7.218331     -9.278883     13.294139
  C      -8.155626     -9.729463     14.222988
  C      -8.949716     -8.815915     14.920815
  C      -8.795265     -7.449084     14.678827
  C      -7.859158     -7.000163     13.748800
  C      -5.794286     -8.171716     10.880582
  C      -4.868532     -7.720995      9.941508
  H       0.410188     -3.396778      1.327113
  H      -0.037434     -1.944600      0.403236
  H      -0.597957     -3.539907     -0.138705
  H      -1.395691     -2.018161      2.405229
  H      -3.716730     -2.176712      1.467931
  H      -3.061246     -2.768107     -0.055856
  H      -1.853654     -0.658366     -0.448102
  H      -2.162724     -0.119665      1.210970
  H      -4.528979      0.438592      1.924580
  H      -6.690435      1.398224      1.224865
  H      -6.932327      2.519660     -3.113462
  H      -9.126695      3.420933     -3.818830
  H     -11.148016      3.053287     -2.404297
  H     -10.945433      1.755785     -0.283380
  H      -8.757118      0.825797      0.403513
  H      -5.712273      0.587745     -2.890776
  H      -3.535727     -0.343426     -2.187574
  H      -7.890603     -3.330029      1.928563
  H      -6.520132     -2.444323      1.207408
  H      -7.704045     -1.595067      2.231579
  H      -5.684873     -1.913904      3.528291
  H      -7.770831     -3.956928      4.437980
  H      -7.980707     -2.213751      4.562947
  H      -6.345237     -2.026475      6.306444
  H      -5.486936     -3.478836      5.742585
  H      -7.176452     -5.698186      5.784838
  H      -8.367035     -7.049911      7.452060
  H      -8.425165     -8.147699      9.322869
  H      -9.722960     -9.495781     10.934482
  H     -11.349666     -8.397273     12.469307
  H     -11.679071     -5.926658     12.344293
  H     -10.412476     -4.583433     10.705525
  H      -8.532215     -3.646739     10.091360
  H      -7.374847     -2.286936      8.400796
  H      -0.653467     -4.064078      6.750148
  H      -1.147182     -4.019250      8.459594
  H      -1.037689     -5.567524      7.595104
  H      -2.999175     -3.267219      7.017997
  H      -3.879434     -4.007226      8.956979
  H      -4.698998     -5.107983      7.866082
  H      -2.255615     -5.721275      9.621749
  H      -2.896427     -6.871668      8.449928
  H      -3.892400     -4.853266     11.470772
  H      -5.535598     -5.643137     13.134556
  H      -6.587936     -9.999914     12.770466
  H      -8.260631    -10.800030     14.409525
  H      -9.684193     -9.167257     15.647594
  H      -9.419947     -6.726461     15.207303
  H      -7.773730     -5.932483     13.544657
  H      -6.334049     -9.102832     10.699701
  H      -4.681574     -8.312980      9.041730
  N      -3.297517     -1.746933      4.562556
  H      -3.872880     -1.490411      5.370765
  H      -3.603276     -1.144987      3.791102
  H      -2.335025     -1.468167      4.777600
  N      -0.422234     -3.993376      4.588798
  N      -1.551932     -3.830122      4.335187
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.140908958159
  N      -1.996386     -3.983549      2.268451
  C      -1.958288     -5.239114      1.557431
  C      -2.305226     -6.392097      2.505938
  N      -3.555658     -6.044587      3.236290
  C      -4.720376     -6.118572      2.305329
  C      -5.836415     -5.204193      2.778898
  N      -5.250384     -3.934530      3.181458
  Mo     -3.306897     -3.988329      3.924566
  N      -3.199505     -4.889863      5.796870
  C      -3.136465     -6.342809      5.707833
  C      -3.847787     -6.840670      4.460652
  H      -3.665050     -6.817430      6.555122
  H      -2.090889     -6.720682      5.744562
  H      -4.925017     -6.716314      4.641539
  H      -3.655725     -7.911553      4.268505
  H      -6.562988     -5.120615      1.947954
  H      -6.395547     -5.682289      3.613062
  H      -4.370706     -5.774142      1.324907
  H      -5.059694     -7.164890      2.202441
  H      -0.957508     -5.439849      1.124869
  H      -2.664467     -5.278019      0.695000
  H      -1.512981     -6.578872      3.242347
  H      -2.457866     -7.314703      1.914002
  C      -0.411221     -2.928175      0.660219
  C      -1.644972     -2.768432      1.558235
  C      -2.841120     -2.161392      0.791821
  C      -2.622636     -0.710321      0.327615
  C      -3.908668     -0.051355     -0.089692
  C      -4.797719      0.455779      0.870355
  C      -6.027377      0.996256      0.506142
  C      -6.423721      1.049699     -0.841967
  C      -7.736784      1.608875     -1.229249
  C      -7.892295      2.331962     -2.425501
  C      -9.131662      2.856487     -2.790863
  C     -10.245552      2.670268     -1.968181
  C     -10.106982      1.953458     -0.776766
  C      -8.867359      1.428935     -0.412045
  C      -5.529870      0.551428     -1.805171
  C      -4.298777      0.012953     -1.434359
  C      -7.058141     -2.563717      2.103772
  C      -6.215192     -2.851330      3.356332
  C      -7.155162     -3.047419      4.565184
  C      -6.442197     -3.097228      5.922354
  C      -7.169464     -3.915563      6.953931
  C      -7.468561     -5.270439      6.731321
  C      -8.155216     -6.023643      7.678927
  C      -8.576430     -5.459365      8.898045
  C      -9.354031     -6.247062      9.880360
  C      -9.212764     -7.643314      9.969156
  C      -9.954317     -8.386602     10.885769
  C     -10.859172     -7.753117     11.739343
  C     -11.014314     -6.367245     11.663641
  C     -10.272672     -5.624571     10.745831
  C      -8.251234     -4.112313      9.129294
  C      -7.564537     -3.361504      8.177444
  C      -1.314579     -4.490545      7.511123
  C      -2.788698     -4.333352      7.096818
  C      -3.718481     -4.823126      8.257264
  C      -3.199806     -5.996958      9.111832
  C      -4.203112     -6.482734     10.125010
  C      -4.487671     -5.743883     11.283440
  C      -5.423081     -6.190576     12.214122
  C      -6.113891     -7.401285     12.026864
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  C      -7.263756     -9.259032     13.262996
  C      -8.202927     -9.718996     14.185338
  C      -9.001922     -8.812872     14.887275
  C      -8.849356     -7.443979     14.656657
  C      -7.911685     -6.985802     13.732793
  C      -5.830927     -8.138113     10.865044
  C      -4.899802     -7.683473      9.933377
  H       0.414588     -3.393417      1.216688
  H      -0.068106     -1.947756      0.300463
  H      -0.630491     -3.548982     -0.221832
  H      -1.372449     -2.026787      2.338748
  H      -3.716186     -2.199983      1.461914
  H      -3.097217     -2.792739     -0.076369
  H      -1.903890     -0.684555     -0.505293
  H      -2.170796     -0.139015      1.158466
  H      -4.513967      0.436029      1.926688
  H      -6.684386      1.408954      1.274045
  H      -7.023310      2.504805     -3.062931
  H      -9.226434      3.422033     -3.719749
  H     -11.215493      3.080600     -2.253854
  H     -10.972537      1.793152     -0.131169
  H      -8.776098      0.847167      0.507207
  H      -5.815139      0.563245     -2.858897
  H      -3.628388     -0.378847     -2.203576
  H      -7.795852     -3.358168      1.916811
  H      -6.419864     -2.466558      1.213781
  H      -7.615834     -1.624551      2.229569
  H      -5.610767     -1.945119      3.544660
  H      -7.711970     -3.986953      4.422301
  H      -7.909837     -2.244015      4.554978
  H      -6.285883     -2.079056      6.314051
  H      -5.440399     -3.542450      5.755967
  H      -7.176140     -5.741840      5.788336
  H      -8.401365     -7.062802      7.454242
  H      -8.485621     -8.148589      9.332830
  H      -9.810040     -9.466533     10.948144
  H     -11.426303     -8.333698     12.468190
  H     -11.720945     -5.859357     12.322958
  H     -10.427039     -4.546188     10.680900
  H      -8.528595     -3.641676     10.073219
  H      -7.331226     -2.314403      8.387156
  H      -0.633825     -4.046901      6.781179
  H      -1.157262     -3.993251      8.480712
  H      -1.032253     -5.546085      7.628895
  H      -2.985698     -3.251056      7.005174
  H      -3.899469     -3.971469      8.933973
  H      -4.700530     -5.082086      7.838721
  H      -2.287223     -5.682487      9.641139
  H      -2.910679     -6.840384      8.468505
  H      -3.949296     -4.810820     11.469273
  H      -5.599369     -5.609025     13.121076
  H      -6.630029     -9.974752     12.736151
  H      -8.305564    -10.791219     14.363489
  H      -9.737818     -9.171531     15.609024
  H      -9.476887     -6.726698     15.189005
  H      -7.827837     -5.916241     13.539308
  H      -6.363313     -9.072684     10.680086
  H      -4.702263     -8.275897      9.036136
  N      -3.259139     -1.758663      4.542962
  H      -3.841543     -1.515512      5.349967
  H      -3.574468     -1.163857      3.770158
  H      -2.302002     -1.463899      4.759408
  N      -0.289656     -3.973375      4.596925
  N      -1.421097     -3.842342      4.341062
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.151454535440
  N      -1.961504     -4.000580      2.228413
  C      -1.909526     -5.260195      1.526477
  C      -2.226591     -6.405380      2.495694
  N      -3.473432     -6.062584      3.232536
  C      -4.643302     -6.146733      2.309320
  C      -5.755431     -5.234541      2.792132
  N      -5.165046     -3.965737      3.191404
  Mo     -3.226408     -4.001797      3.914674
  N      -3.157782     -4.887231      5.790873
  C      -3.068279     -6.339817      5.709319
  C      -3.762389     -6.856755      4.459290
  H      -3.597302     -6.819073      6.554033
  H      -2.017221     -6.699493      5.759099
  H      -4.842136     -6.745994      4.632249
  H      -3.557338     -7.926665      4.275851
  H      -6.489313     -5.148135      1.968636
  H      -6.308588     -5.712079      3.630844
  H      -4.305966     -5.802471      1.324948
  H      -4.976499     -7.195472      2.211936
  H      -0.913163     -5.454217      1.080397
  H      -2.625680     -5.318967      0.673585
  H      -1.425439     -6.570531      3.227230
  H      -2.372192     -7.337926      1.916442
  C      -0.428561     -2.933363      0.576956
  C      -1.640725     -2.783219      1.506136
  C      -2.860470     -2.185925      0.768941
  C      -2.657034     -0.736510      0.293316
  C      -3.951753     -0.076493     -0.094392
  C      -4.811481      0.444892      0.884498
  C      -6.045316      0.993860      0.548011
  C      -6.476434      1.039865     -0.789664
  C      -7.793681      1.609216     -1.146973
  C      -7.973294      2.325060     -2.344248
  C      -9.216498      2.859610     -2.680882
  C     -10.310100      2.690939     -1.827730
  C     -10.147506      1.981483     -0.634980
  C      -8.904064      1.446904     -0.299012
  C      -5.612755      0.525566     -1.771802
  C      -4.376667     -0.019815     -1.428885
  C      -6.959156     -2.590947      2.098742
  C      -6.132936     -2.883269      3.362008
  C      -7.087606     -3.083573      4.557403
  C      -6.388859     -3.147930      5.921177
  C      -7.140042     -3.952432      6.946788
  C      -7.464297     -5.301544      6.726394
  C      -8.172163     -6.037531      7.672229
  C      -8.592058     -5.460722      8.885730
  C      -9.387892     -6.230585      9.867629
  C      -9.266954     -7.628118      9.966121
  C     -10.022508     -8.354746     10.884537
  C     -10.921471     -7.702560     11.730198
  C     -11.057493     -6.315264     11.643881
  C     -10.301644     -5.589227     10.724291
  C      -8.246098     -4.118068      9.112951
  C      -7.536973     -3.385200      8.163932
  C      -1.312381     -4.464338      7.530606
  C      -2.779650     -4.315225      7.091661
  C      -3.730227     -4.794582      8.240546
  C      -3.225244     -5.958975      9.115104
  C      -4.242684     -6.440682     10.116416
  C      -4.542263     -5.700480     11.269964
  C      -5.481440     -6.151444     12.194936
  C      -6.163480     -7.366650     12.005714
  C      -7.152083     -7.856766     12.991313
  C      -7.311066     -9.234059     13.229688
  C      -8.251320     -9.701971     14.146888
  C      -9.053906     -8.802287     14.853003
  C      -8.902570     -7.431678     14.632521
  C      -7.964082     -6.965642     13.713441
  C      -5.869367     -8.102348     10.845641
  C      -4.932755     -7.644820      9.921026
  H       0.415285     -3.389524      1.113692
  H      -0.103132     -1.951170      0.205760
  H      -0.663929     -3.558906     -0.297667
  H      -1.354186     -2.036926      2.277157
  H      -3.717848     -2.226457      1.461343
  H      -3.135854     -2.821614     -0.090265
  H      -1.959836     -0.714546     -0.557888
  H      -2.183399     -0.161243      1.109234
  H      -4.499556      0.432773      1.932981
  H      -6.677499      1.420722      1.329003
  H      -7.119577      2.484211     -3.005421
  H      -9.330046      3.419329     -3.611192
  H     -11.283015      3.109248     -2.090843
  H     -10.997340      1.834932      0.034325
  H      -8.794215      0.870956      0.621826
  H      -5.925230      0.531662     -2.817830
  H      -3.729261     -0.422233     -2.212176
  H      -7.693005     -3.385467      1.897768
  H      -6.308696     -2.487947      1.218320
  H      -7.520268     -1.653560      2.221533
  H      -5.534039     -1.976388      3.559994
  H      -7.650949     -4.017241      4.401452
  H      -7.836452     -2.274724      4.544176
  H      -6.223117     -2.132602      6.316620
  H      -5.392486     -3.608412      5.765824
  H      -7.175898     -5.782889      5.787166
  H      -8.435666     -7.073059      7.450459
  H      -8.544086     -8.147690      9.336440
  H      -9.893195     -9.436026     10.955304
  H     -11.498370     -8.270242     12.461575
  H     -11.759617     -5.793068     12.296812
  H     -10.440198     -4.509201     10.651629
  H      -8.523852     -3.636040     10.050894
  H      -7.286110     -2.341560      8.370514
  H      -0.620611     -4.021878      6.810460
  H      -1.171810     -3.960794      8.499589
  H      -1.028710     -5.518005      7.661002
  H      -2.978366     -3.234336      6.987416
  H      -3.924952     -3.936562      8.905389
  H      -4.703593     -5.059472      7.805743
  H      -2.321433     -5.639727      9.656727
  H      -2.923973     -6.807470      8.484131
  H      -4.010095     -4.764529     11.459311
  H      -5.666550     -5.569357     13.099803
  H      -6.675037     -9.945374     12.699754
  H      -8.351991    -10.775581     14.317666
  H      -9.790633     -9.167209     15.570747
  H      -9.531800     -6.718898     15.168887
  H      -7.881205     -5.894352     13.529980
  H      -6.394125     -9.040624     10.657756
  H      -4.724210     -8.238746      9.027277
  N      -3.214485     -1.774860      4.522076
  H      -3.803146     -1.544928      5.328226
  H      -3.538736     -1.186406      3.748345
  H      -2.262926     -1.464168      4.740196
  N      -0.170395     -3.959737      4.603738
  N      -1.296007     -3.860483      4.346657
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.159205349863
  N      -1.928296     -4.017651      2.192722
  C      -1.856307     -5.280187      1.497513
  C      -2.145071     -6.419570      2.483450
  N      -3.388702     -6.084023      3.227159
  C      -4.565005     -6.176697      2.313142
  C      -5.673047     -5.266280      2.806010
  N      -5.078731     -3.997223      3.201104
  Mo     -3.146623     -4.018930      3.903484
  N      -3.113677     -4.890036      5.780280
  C      -2.990464     -6.341323      5.706490
  C      -3.668882     -6.879215      4.455670
  H      -3.513321     -6.828474      6.550672
  H      -1.932150     -6.676633      5.764707
  H      -4.751145     -6.788326      4.623545
  H      -3.445056     -7.946572      4.279774
  H      -6.414018     -5.175662      1.990035
  H      -6.220328     -5.743252      3.648922
  H      -4.241004     -5.831694      1.324942
  H      -4.892471     -7.227610      2.220752
  H      -0.861884     -5.464377      1.042744
  H      -2.577680     -5.358301      0.650936
  H      -1.335433     -6.559614      3.210562
  H      -2.279583     -7.362589      1.917660
  C      -0.444142     -2.936912      0.503056
  C      -1.635321     -2.797491      1.460851
  C      -2.877050     -2.209635      0.753073
  C      -2.690510     -0.761822      0.266236
  C      -3.995313     -0.103353     -0.088735
  C      -4.822529      0.432450      0.910137
  C      -6.061913      0.987216      0.604895
  C      -6.532436      1.022672     -0.719789
  C      -7.855554      1.598561     -1.043448
  C      -8.065726      2.304518     -2.241644
  C      -9.314542      2.845318     -2.545954
  C     -10.383224      2.692979     -1.658787
  C     -10.190173      1.993468     -0.464739
  C      -8.941160      1.452616     -0.161108
  C      -5.701969      0.492464     -1.721976
  C      -4.459384     -0.056980     -1.410565
  C      -6.858896     -2.622830      2.085485
  C      -6.051513     -2.915191      3.361764
  C      -7.022969     -3.117711      4.542000
  C      -6.340684     -3.189996      5.913408
  C      -7.116533     -3.977400      6.934423
  C      -7.461041     -5.321804      6.718093
  C      -8.189599     -6.041044      7.661173
  C      -8.612779     -5.451091      8.866898
  C      -9.426550     -6.204445      9.846876
  C      -9.320774     -7.602348      9.957870
  C     -10.090581     -8.313537     10.876395
  C     -10.989134     -7.644930     11.709617
  C     -11.111069     -6.257235     11.609952
  C     -10.340728     -5.546574     10.690356
  C      -8.250867     -4.111616      9.088812
  C      -7.519813     -3.396051      8.143197
  C      -1.306055     -4.436149      7.541789
  C      -2.768092     -4.302656      7.082218
  C      -3.734449     -4.777458      8.220299
  C      -3.240076     -5.930763      9.114133
  C      -4.273801     -6.406527     10.101679
  C      -4.589012     -5.661631     11.247772
  C      -5.534971     -6.112307     12.165869
  C      -6.210588     -7.330841     11.976129
  C      -7.202686     -7.822784     12.957402
  C      -7.364609     -9.200652     13.191041
  C      -8.308916     -9.670261     14.103148
  C      -9.112619     -8.771977     14.809775
  C      -8.957077     -7.400863     14.595693
  C      -8.014745     -6.933181     13.681394
  C      -5.904522     -8.068938     10.820394
  C      -4.959314     -7.612955      9.903838
  H       0.416475     -3.384335      1.020353
  H      -0.136221     -1.952657      0.122507
  H      -0.693654     -3.566417     -0.364844
  H      -1.336421     -2.047053      2.223075
  H      -3.715602     -2.251906      1.467667
  H      -3.171662     -2.849862     -0.096405
  H      -2.016748     -0.742604     -0.603792
  H      -2.195062     -0.181988      1.065867
  H      -4.478754      0.429789      1.948702
  H      -6.666766      1.428250      1.399642
  H      -7.231049      2.450917     -2.929548
  H      -9.451912      3.397174     -3.477753
  H     -11.360487      3.116281     -1.896602
  H     -11.020615      1.859706      0.231051
  H      -8.807698      0.884372      0.761379
  H      -6.045338      0.490413     -2.758280
  H      -3.837513     -0.470245     -2.208755
  H      -7.587229     -3.418896      1.871352
  H      -6.195234     -2.515485      1.215874
  H      -7.425010     -1.687613      2.201254
  H      -5.460298     -2.006030      3.568225
  H      -7.590420     -4.046878      4.374030
  H      -7.767475     -2.304852      4.523272
  H      -6.166898     -2.175522      6.307975
  H      -5.349195     -3.664134      5.771941
  H      -7.172001     -5.813562      5.784633
  H      -8.466324     -7.073962      7.443279
  H      -8.598055     -8.134601      9.338606
  H      -9.972226     -9.395299     10.957788
  H     -11.576181     -8.200532     12.442209
  H     -11.813037     -5.722523     12.252849
  H     -10.467542     -4.465847     10.607513
  H      -8.532755     -3.618031     10.019542
  H      -7.255015     -2.355079      8.345797
  H      -0.608809     -3.989909      6.829039
  H      -1.180666     -3.926876      8.509906
  H      -1.015048     -5.486511      7.682103
  H      -2.972826     -3.224137      6.965805
  H      -3.945424     -3.914594      8.873914
  H      -4.698134     -5.052485      7.770904
  H      -2.346304     -5.604734      9.668414
  H      -2.925098     -6.784357      8.496856
  H      -4.061846     -4.723214     11.439060
  H      -5.729709     -5.526842     13.066523
  H      -6.728177     -9.911533     12.661091
  H      -8.411885    -10.744355     14.269497
  H      -9.852575     -9.138314     15.523457
  H      -9.586126     -6.688684     15.133063
  H      -7.928594     -5.860945     13.504703
  H      -6.424229     -9.009573     10.630304
  H      -4.739824     -8.210443      9.015114
  N      -3.161646     -1.795162      4.502799
  H      -3.754968     -1.578269      5.309089
  H      -3.494594     -1.211099      3.729545
  H      -2.215750     -1.469099      4.722698
  N      -0.061291     -3.955244      4.608503
  N      -1.176636     -3.885056      4.351084
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.164566733117
  N      -1.899795     -4.031781      2.161808
  C      -1.804707     -5.297062      1.473092
  C      -2.071148     -6.431227      2.471887
  N      -3.310755     -6.103011      3.223817
  C      -4.496250     -6.201719      2.322203
  C      -5.598864     -5.291234      2.826093
  N      -5.000833     -4.020109      3.213367
  Mo     -3.073422     -4.033976      3.892406
  N      -3.069563     -4.892852      5.768734
  C      -2.905744     -6.341107      5.701923
  C      -3.573905     -6.901411      4.454237
  H      -3.412832     -6.839208      6.549417
  H      -1.838573     -6.646428      5.759698
  H      -4.657918     -6.836413      4.622573
  H      -3.325707     -7.964215      4.283724
  H      -6.347751     -5.197041      2.018451
  H      -6.138645     -5.766635      3.674475
  H      -4.187050     -5.857145      1.329348
  H      -4.820180     -7.254202      2.236287
  H      -0.809361     -5.470881      1.016208
  H      -2.525963     -5.392506      0.628516
  H      -1.253839     -6.544139      3.194973
  H      -2.192783     -7.385038      1.920977
  C      -0.454449     -2.943526      0.439548
  C      -1.626586     -2.810430      1.421318
  C      -2.885502     -2.229565      0.739275
  C      -2.713900     -0.784707      0.238812
  C      -4.029407     -0.130226     -0.081770
  C      -4.820274      0.422531      0.936985
  C      -6.067519      0.977572      0.666425
  C      -6.583379      0.994729     -0.641642
  C      -7.915816      1.569005     -0.927591
  C      -8.166893      2.258684     -2.127386
  C      -9.425027      2.797233     -2.395221
  C     -10.462242      2.658866     -1.469194
  C     -10.228403      1.975573     -0.273090
  C      -8.970144      1.436996     -0.005928
  C      -5.789218      0.447576     -1.664039
  C      -4.537854     -0.100722     -1.387658
  C      -6.767633     -2.647994      2.070017
  C      -5.978048     -2.937228      3.359070
  C      -6.965773     -3.139681      4.524834
  C      -6.299129     -3.216640      5.903569
  C      -7.099393     -3.983682      6.921952
  C      -7.462340     -5.323701      6.710133
  C      -8.210065     -6.026956      7.650054
  C      -8.636835     -5.424130      8.847811
  C      -9.467583     -6.162364      9.824911
  C      -9.374006     -7.560128      9.948919
  C     -10.158732     -8.257282     10.865450
  C     -11.060367     -7.574302     11.683618
  C     -11.170561     -6.186679     11.570595
  C     -10.385119     -5.489972     10.653106
  C      -8.260546     -4.087651      9.064398
  C      -7.509104     -3.388424      8.122117
  C      -1.299037     -4.402140      7.551848
  C      -2.756260     -4.291501      7.072413
  C      -3.734104     -4.769528      8.198192
  C      -3.245717     -5.912144      9.107915
  C      -4.296453     -6.383839     10.079284
  C      -4.627766     -5.634555     11.217771
  C      -5.583264     -6.083615     12.126455
  C      -6.254157     -7.304249     11.934000
  C      -7.252107     -7.795913     12.909320
  C      -7.419892     -9.173801     13.138864
  C      -8.369497     -9.642488     14.045865
  C      -9.172839     -8.743420     14.751870
  C      -9.010852     -7.372261     14.542716
  C      -8.063278     -6.905489     13.633391
  C      -5.935203     -8.044652     10.783060
  C      -4.978883     -7.591212      9.876757
  H       0.419634     -3.384228      0.939919
  H      -0.160306     -1.958464      0.050372
  H      -0.717079     -3.577055     -0.421574
  H      -1.315997     -2.056158      2.175032
  H      -3.705859     -2.269639      1.474174
  H      -3.199250     -2.875718     -0.098839
  H      -2.064816     -0.769906     -0.649952
  H      -2.196673     -0.199052      1.020211
  H      -4.440423      0.433914      1.962869
  H      -6.642768      1.433410      1.474759
  H      -7.356740      2.394136     -2.846191
  H      -9.594340      3.336327     -3.329237
  H     -11.446744      3.080414     -1.678590
  H     -11.034207      1.852716      0.453016
  H      -8.804986      0.881040      0.918949
  H      -6.168231      0.431331     -2.687707
  H      -3.944638     -0.527003     -2.200680
  H      -7.490771     -3.445908      1.845787
  H      -6.092453     -2.538764      1.210020
  H      -7.338295     -1.714411      2.176622
  H      -5.394282     -2.025332      3.572026
  H      -7.536522     -4.064895      4.346250
  H      -7.706179     -2.323117      4.500632
  H      -6.114611     -2.202160      6.293682
  H      -5.313516     -3.705314      5.775460
  H      -7.171124     -5.825370      5.782972
  H      -8.498523     -7.057495      7.436040
  H      -8.648836     -8.103662      9.342273
  H     -10.049320     -9.339075     10.957752
  H     -11.658719     -8.118858     12.415350
  H     -11.875154     -5.641018     12.201313
  H     -10.502457     -4.409056     10.559415
  H      -8.546861     -3.583732      9.988407
  H      -7.231412     -2.350081      8.321032
  H      -0.600164     -3.946105      6.846742
  H      -1.190978     -3.888816      8.519969
  H      -0.994257     -5.447724      7.698940
  H      -2.971517     -3.216260      6.945489
  H      -3.964688     -3.904899      8.842894
  H      -4.687012     -5.058091      7.734397
  H      -2.363304     -5.577644      9.675425
  H      -2.915043     -6.768946      8.503273
  H      -4.104773     -4.694398     11.412035
  H      -5.788523     -5.494960     13.022638
  H      -6.783810     -9.885872     12.610139
  H      -8.476794    -10.716697     14.208765
  H      -9.917097     -9.109131     15.461377
  H      -9.639018     -6.659119     15.079821
  H      -7.971947     -5.832698     13.461628
  H      -6.452112     -8.986005     10.588743
  H      -4.748528     -8.191439      8.992655
  N      -3.100600     -1.812162      4.485337
  H      -3.695253     -1.605352      5.293362
  H      -3.442075     -1.230412      3.714075
  H      -2.159194     -1.473631      4.705425
  N       0.036134     -3.959921      4.607207
  N      -1.069208     -3.912526      4.351317
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.168323063323
  N      -1.878236     -4.040966      2.135723
  C      -1.759356     -5.308542      1.452856
  C      -2.013351     -6.438902      2.458728
  N      -3.248838     -6.117180      3.218474
  C      -4.444216     -6.217446      2.329862
  C      -5.540759     -5.305623      2.845136
  N      -4.939956     -4.031524      3.223238
  Mo     -3.015070     -4.046044      3.880279
  N      -3.036084     -4.897683      5.755301
  C      -2.826475     -6.340555      5.691675
  C      -3.489451     -6.921714      4.449552
  H      -3.308986     -6.853066      6.544826
  H      -1.749873     -6.612537      5.739164
  H      -4.573973     -6.886313      4.622705
  H      -3.212948     -7.977693      4.280309
  H      -6.297745     -5.208734      2.045844
  H      -6.071702     -5.779750      3.699514
  H      -4.148147     -5.873805      1.332577
  H      -4.767783     -7.270469      2.250089
  H      -0.759825     -5.473074      1.001917
  H      -2.474571     -5.416694      0.604732
  H      -1.190767     -6.527176      3.179335
  H      -2.122445     -7.402022      1.921626
  C      -0.455619     -2.951109      0.390880
  C      -1.613484     -2.819835      1.389390
  C      -2.883434     -2.242710      0.726323
  C      -2.723390     -0.801746      0.211527
  C      -4.049078     -0.152574     -0.075783
  C      -4.802665      0.419476      0.960377
  C      -6.059022      0.969826      0.724960
  C      -6.622114      0.961763     -0.563524
  C      -7.965901      1.527271     -0.810857
  C      -8.264166      2.194825     -2.012308
  C      -9.533825      2.723740     -2.242567
  C     -10.535634      2.597573     -1.276616
  C     -10.254737      1.936266     -0.078335
  C      -8.985036      1.407400      0.151275
  C      -5.864663      0.396585     -1.603864
  C      -4.603450     -0.146024     -1.363097
  C      -6.690966     -2.658501      2.051717
  C      -5.918684     -2.946288      3.352071
  C      -6.920792     -3.149230      4.504924
  C      -6.265972     -3.233779      5.889026
  C      -7.087592     -3.980690      6.905965
  C      -7.468003     -5.316246      6.697076
  C      -8.230930     -6.006103      7.634352
  C      -8.657728     -5.392996      8.826696
  C      -9.501993     -6.118892      9.801294
  C      -9.418109     -7.516324      9.935987
  C     -10.216096     -8.202168     10.849480
  C     -11.121276     -7.507845     11.654089
  C     -11.221610     -6.120366     11.530661
  C     -10.422879     -5.434906     10.616175
  C      -8.267288     -4.060018      9.039732
  C      -7.499595     -3.374426      8.099943
  C      -1.302054     -4.362704      7.556706
  C      -2.755501     -4.283859      7.060698
  C      -3.739688     -4.771433      8.175233
  C      -3.250398     -5.901235      9.100200
  C      -4.314826     -6.370519     10.057583
  C      -4.660371     -5.615996     11.188263
  C      -5.625359     -6.061825     12.088048
  C      -6.292824     -7.284052     11.893794
  C      -7.296985     -7.772983     12.863844
  C      -7.471914     -9.150244     13.091527
  C      -8.426684     -9.615355     13.994920
  C      -9.228259     -8.713328     14.699107
  C      -9.059122     -7.342695     14.491825
  C      -8.106449     -6.879467     13.586111
  C      -5.962156     -8.027982     10.748382
  C      -4.994887     -7.578500      9.851610
  H       0.427479     -3.387882      0.878831
  H      -0.170173     -1.966172     -0.004906
  H      -0.728738     -3.587844     -0.464607
  H      -1.293243     -2.063148      2.136654
  H      -3.688685     -2.277105      1.477392
  H      -3.214175     -2.895557     -0.100068
  H      -2.098061     -0.792522     -0.694212
  H      -2.186233     -0.210213      0.974756
  H      -4.385751      0.449030      1.971419
  H      -6.604727      1.441055      1.544917
  H      -7.482047      2.320744     -2.763251
  H      -9.739984      3.245610     -3.178965
  H     -11.529096      3.011506     -1.456857
  H     -11.032648      1.822955      0.679070
  H      -8.783305      0.868172      1.078856
  H      -6.280835      0.360950     -2.612502
  H      -4.039794     -0.587219     -2.189092
  H      -7.410321     -3.457044      1.817925
  H      -6.005255     -2.547827      1.200468
  H      -7.264235     -1.725641      2.150257
  H      -5.340069     -2.032996      3.572264
  H      -7.494891     -4.070200      4.315330
  H      -7.656666     -2.328510      4.479007
  H      -6.065859     -2.220436      6.274870
  H      -5.288121     -3.738650      5.769412
  H      -7.175721     -5.825566      5.774782
  H      -8.530664     -7.033982      7.423004
  H      -8.689844     -8.068839      9.341131
  H     -10.113829     -9.283800     10.950818
  H     -11.729980     -8.043499     12.383856
  H     -11.929207     -5.566041     12.150378
  H     -10.532501     -4.353972     10.513426
  H      -8.555094     -3.548895      9.959541
  H      -7.209049     -2.339200      8.296950
  H      -0.606815     -3.890964      6.857575
  H      -1.213194     -3.845958      8.524973
  H      -0.975700     -5.401194      7.708145
  H      -2.986827     -3.213189      6.923850
  H      -3.993096     -3.907140      8.811872
  H      -4.681284     -5.077951      7.699149
  H      -2.379950     -5.554061      9.678552
  H      -2.902567     -6.760390      8.508701
  H      -4.141059     -4.674075     11.383885
  H      -5.840356     -5.469203     12.979251
  H      -6.837000     -9.865010     12.565049
  H      -8.539246    -10.689231     14.156522
  H      -9.976759     -9.076308     15.405540
  H      -9.685937     -6.627099     15.027208
  H      -8.009688     -5.806796     13.415671
  H      -6.478130     -8.969136     10.550305
  H      -4.755332     -8.181736      8.971997
  N      -3.039957     -1.825331      4.470980
  H      -3.634111     -1.625674      5.281333
  H      -3.387922     -1.242793      3.703147
  H      -2.101458     -1.479156      4.691553
  N       0.115681     -3.976048      4.603532
  N      -0.983170     -3.943434      4.348615
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.171190399506
  N      -1.866267     -4.046425      2.113137
  C      -1.726701     -5.317009      1.437036
  C      -1.976740     -6.443844      2.446410
  N      -3.207338     -6.125715      3.213844
  C      -4.412677     -6.222782      2.338399
  C      -5.501673     -5.307950      2.865560
  N      -4.898069     -4.030692      3.232851
  Mo     -2.973152     -4.054032      3.868086
  N      -3.015448     -4.902235      5.742164
  C      -2.759652     -6.337569      5.679159
  C      -3.423220     -6.937318      4.445080
  H      -3.210700     -6.865035      6.540421
  H      -1.674536     -6.576471      5.707415
  H      -4.507015     -6.930881      4.626619
  H      -3.118377     -7.985106      4.273848
  H      -6.267728     -5.209527      2.075292
  H      -6.021930     -5.780890      3.727000
  H      -4.127101     -5.881003      1.337061
  H      -4.739989     -7.275067      2.264500
  H      -0.721288     -5.475430      0.997536
  H      -2.432640     -5.433181      0.582071
  H      -1.150486     -6.512669      3.165213
  H      -2.076904     -7.414490      1.921768
  C      -0.451008     -2.961668      0.353651
  C      -1.598896     -2.827262      1.362740
  C      -2.874239     -2.250040      0.712482
  C      -2.721569     -0.813265      0.184230
  C      -4.055657     -0.168804     -0.073455
  C      -4.774904      0.423467      0.975764
  C      -6.040260      0.965944      0.772255
  C      -6.646699      0.929622     -0.495858
  C      -8.001233      1.483257     -0.708470
  C      -8.344773      2.125879     -1.911330
  C      -9.625241      2.642281     -2.107994
  C     -10.592964      2.528134     -1.106469
  C     -10.266921      1.891596      0.093768
  C      -8.986469      1.375319      0.289786
  C      -5.922815      0.346037     -1.549801
  C      -4.652530     -0.188709     -1.341306
  C      -6.632059     -2.654108      2.036162
  C      -5.875188     -2.941945      3.345523
  C      -6.889113     -3.146712      4.487686
  C      -6.241777     -3.243619      5.874670
  C      -7.080101     -3.974300      6.889783
  C      -7.475233     -5.305637      6.680431
  C      -8.248981     -5.986624      7.614975
  C      -8.672906     -5.367760      8.805406
  C      -9.526606     -6.085621      9.777542
  C      -9.449795     -7.482820      9.918546
  C     -10.258110     -8.161297     10.828408
  C     -11.166195     -7.459599     11.623281
  C     -11.258882     -6.072093     11.494150
  C     -10.449959     -5.393975     10.583137
  C      -8.269720     -4.038709      9.018480
  C      -7.490813     -3.361995      8.080983
  C      -1.318310     -4.318436      7.559195
  C      -2.767971     -4.277115      7.048660
  C      -3.754104     -4.778820      8.152958
  C      -3.257160     -5.893664      9.092071
  C      -4.329933     -6.362699     10.040143
  C      -4.685956     -5.603140     11.164195
  C      -5.658434     -6.045287     12.057304
  C      -6.323663     -7.268732     11.862571
  C      -7.333044     -7.754073     12.828814
  C      -7.514876     -9.130494     13.055633
  C      -8.473825     -9.591351     13.956806
  C      -9.272841     -8.685806     14.659317
  C      -9.097212     -7.315882     14.452377
  C      -8.140490     -6.856868     13.548932
  C      -5.983960     -8.016562     10.722387
  C      -5.008158     -7.571209      9.832622
  H       0.437270     -3.397217      0.833274
  H      -0.169427     -1.977748     -0.047317
  H      -0.732760     -3.600800     -0.497205
  H      -1.270043     -2.069761      2.105458
  H      -3.667552     -2.276174      1.475833
  H      -3.219750     -2.909491     -0.102647
  H      -2.117555     -0.810132     -0.735882
  H      -2.167030     -0.217056      0.931037
  H      -4.324155      0.472987      1.971399
  H      -6.559620      1.451979      1.600659
  H      -7.589900      2.242519     -2.691181
  H      -9.866662      3.144823     -3.046538
  H     -11.594841      2.932158     -1.260703
  H     -11.017858      1.787708      0.879234
  H      -8.749768      0.855167      1.220055
  H      -6.373129      0.288877     -2.542675
  H      -4.116224     -0.645616     -2.176909
  H      -7.348925     -3.452450      1.794144
  H      -5.937713     -2.542445      1.192311
  H      -7.206166     -1.721088      2.128324
  H      -5.299225     -2.028755      3.573570
  H      -7.466311     -4.063280      4.286336
  H      -7.620604     -2.321865      4.464625
  H      -6.022818     -2.233295      6.258744
  H      -5.273078     -3.765212      5.757767
  H      -7.182435     -5.819001      5.760562
  H      -8.558610     -7.011637      7.403931
  H      -8.718817     -8.041199      9.332426
  H     -10.161122     -9.242845     10.935335
  H     -11.783135     -7.989470     12.350373
  H     -11.968856     -5.512100     12.106007
  H     -10.553555     -4.312938     10.474861
  H      -8.556368     -3.524855      9.937315
  H      -7.188699     -2.330236      8.278982
  H      -0.630492     -3.827385      6.865252
  H      -1.250370     -3.799271      8.527901
  H      -0.965575     -5.347951      7.713308
  H      -3.019624     -3.212248      6.902223
  H      -4.032648     -3.916795      8.782199
  H      -4.683645     -5.106866      7.667063
  H      -2.398182     -5.529951      9.677335
  H      -2.891892     -6.754280      8.513230
  H      -4.169602     -4.659507     11.359409
  H      -5.880858     -5.448716     12.943955
  H      -6.881672     -9.848241     12.531162
  H      -8.591505    -10.664733     14.118069
  H     -10.024762     -9.045487     15.363797
  H      -9.722535     -6.597552     14.985824
  H      -8.039240     -5.784685     13.377578
  H      -6.500053     -8.957176     10.521841
  H      -4.762100     -8.177323      8.956786
  N      -2.982125     -1.833359      4.458368
  H      -3.574108     -1.637163      5.271384
  H      -3.334209     -1.247552      3.694767
  H      -2.044518     -1.484997      4.679220
  N       0.176975     -4.002770      4.597591
  N      -0.919601     -3.977413      4.343165
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.173533855006
  N      -1.859642     -4.045570      2.091664
  C      -1.699465     -5.319068      1.422521
  C      -1.947535     -6.444133      2.432288
  N      -3.173587     -6.131726      3.207976
  C      -4.388665     -6.225328      2.346021
  C      -5.471608     -5.310192      2.886742
  N      -4.869302     -4.027794      3.241665
  Mo     -2.942099     -4.060131      3.854895
  N      -3.000350     -4.909800      5.728095
  C      -2.695789     -6.334936      5.663039
  C      -3.361747     -6.952479      4.438146
  H      -3.109022     -6.878480      6.533195
  H      -1.603088     -6.538334      5.665849
  H      -4.443523     -6.976909      4.629955
  H      -3.026665     -7.989979      4.261325
  H      -6.248861     -5.214312      2.107098
  H      -5.976839     -5.783940      3.756719
  H      -4.112722     -5.884508      1.341247
  H      -4.719846     -7.276799      2.276986
  H      -0.687116     -5.470900      0.997268
  H      -2.394468     -5.440832      0.559293
  H      -1.118185     -6.498041      3.149113
  H      -2.040280     -7.420167      1.917077
  C      -0.441184     -2.966181      0.325800
  C      -1.583628     -2.828418      1.339910
  C      -2.860598     -2.249482      0.697088
  C      -2.713422     -0.815375      0.160170
  C      -4.054658     -0.176162     -0.072535
  C      -4.746729      0.431330      0.986255
  C      -6.021118      0.962217      0.810015
  C      -6.662839      0.900270     -0.439537
  C      -8.027021      1.440229     -0.623263
  C      -8.408793      2.061373     -1.825786
  C      -9.698456      2.564514     -1.995016
  C     -10.637538      2.458172     -0.965834
  C     -10.273380      1.842899      0.234579
  C      -8.983731      1.339946      0.403145
  C      -5.965335      0.303262     -1.503638
  C      -4.686662     -0.221204     -1.322375
  C      -6.590040     -2.650645      2.023322
  C      -5.845387     -2.936935      3.339584
  C      -6.869072     -3.142857      4.473588
  C      -6.226284     -3.253119      5.861787
  C      -7.078043     -3.966938      6.877314
  C      -7.488384     -5.294086      6.669304
  C      -8.269864     -5.965524      7.604021
  C      -8.686613     -5.340075      8.793704
  C      -9.547615     -6.048259      9.766266
  C      -9.478170     -7.444962      9.915359
  C     -10.295977     -8.114394     10.823501
  C     -11.205680     -7.403884     11.608664
  C     -11.289870     -6.016497     11.472481
  C     -10.471657     -5.347421     10.563085
  C      -8.269320     -4.015336      9.005144
  C      -7.482732     -3.348077      8.066919
  C      -1.343008     -4.271196      7.558746
  C      -2.788430     -4.274652      7.035264
  C      -3.773269     -4.796233      8.129197
  C      -3.263899     -5.893733      9.082242
  C      -4.341338     -6.364709     10.024126
  C      -4.706110     -5.600774     11.142477
  C      -5.685131     -6.039495     12.029803
  C      -6.348546     -7.263980     11.834709
  C      -7.362664     -7.746307     12.797424
  C      -7.548343     -9.121971     13.025232
  C      -8.510077     -9.579460     13.925199
  C      -9.308222     -8.671189     14.625071
  C      -9.129716     -7.301889     14.416064
  C      -8.170302     -6.846195     13.513923
  C      -6.000877     -8.015428     10.699416
  C      -5.017865     -7.573755      9.815547
  H       0.450063     -3.401068      0.800494
  H      -0.161756     -1.982754     -0.077862
  H      -0.728001     -3.606606     -0.522326
  H      -1.248972     -2.071784      2.080950
  H      -3.645890     -2.268991      1.468477
  H      -3.216090     -2.914052     -0.109614
  H      -2.126565     -0.814967     -0.770938
  H      -2.146059     -0.216781      0.895115
  H      -4.268336      0.498901      1.967824
  H      -6.520654      1.457719      1.644922
  H      -7.676832      2.172218     -2.628030
  H      -9.969535      3.050588     -2.934130
  H     -11.646600      2.851729     -1.098753
  H     -11.001600      1.745107      1.041920
  H      -8.717649      0.836318      1.334603
  H      -6.443481      0.226729     -2.482104
  H      -4.172015     -0.690229     -2.164846
  H      -7.304360     -3.449673      1.776002
  H      -5.889517     -2.538624      1.184972
  H      -7.165050     -1.717417      2.109693
  H      -5.271291     -2.023881      3.574212
  H      -7.449272     -4.055230      4.261852
  H      -7.596402     -2.314144      4.454915
  H      -5.985134     -2.246801      6.243545
  H      -5.268721     -3.793487      5.744141
  H      -7.197878     -5.811627      5.751028
  H      -8.590624     -6.987500      7.394829
  H      -8.745532     -8.010132      9.337656
  H     -10.204937     -9.195767     10.937159
  H     -11.830760     -7.926680     12.333944
  H     -12.000968     -5.449682     12.076700
  H     -10.568656     -4.266430     10.448026
  H      -8.550862     -3.498907      9.924256
  H      -7.168136     -2.319967      8.264561
  H      -0.666793     -3.756778      6.869377
  H      -1.298176     -3.751129      8.528382
  H      -0.958571     -5.289187      7.713820
  H      -3.066507     -3.217489      6.880018
  H      -4.080759     -3.938767      8.751151
  H      -4.688867     -5.149556      7.634308
  H      -2.416845     -5.509964      9.671868
  H      -2.880092     -6.754739      8.516009
  H      -4.192277     -4.655591     11.336856
  H      -5.913839     -5.439529     12.912486
  H      -6.915302     -9.841933     12.503636
  H      -8.630398    -10.652356     14.087749
  H     -10.062336     -9.028224     15.328551
  H      -9.755182     -6.581570     14.946657
  H      -8.067425     -5.774624     13.339377
  H      -6.517501     -8.955345     10.496812
  H      -4.766480     -8.182385      8.942997
  N      -2.932265     -1.838938      4.446113
  H      -3.521223     -1.645188      5.262129
  H      -3.288271     -1.248914      3.687414
  H      -1.994794     -1.490241      4.666816
  N       0.224379     -4.029974      4.590037
  N      -0.873367     -4.009122      4.335148
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.175163342829
  N      -1.838720     -4.049666      2.056590
  C      -1.634665     -5.326218      1.400484
  C      -1.860480     -6.455356      2.415052
  N      -3.087725     -6.168534      3.198251
  C      -4.313047     -6.284989      2.349332
  C      -5.405842     -5.386277      2.897504
  N      -4.823759     -4.086455      3.230162
  Mo     -2.893634     -4.089074      3.827621
  N      -2.957205     -4.926477      5.705198
  C      -2.578740     -6.341997      5.646601
  C      -3.235209     -6.997280      4.431546
  H      -2.948977     -6.905266      6.526706
  H      -1.471134     -6.491441      5.629431
  H      -4.317363     -7.069073      4.630584
  H      -2.852630     -8.022672      4.255285
  H      -6.197909     -5.311218      2.127387
  H      -5.887311     -5.864488      3.781081
  H      -4.053674     -5.943271      1.338909
  H      -4.629947     -7.343149      2.290779
  H      -0.612114     -5.454334      0.992504
  H      -2.317929     -5.466918      0.527951
  H      -1.024315     -6.483151      3.130046
  H      -1.931988     -7.438978      1.910666
  C      -0.429033     -2.956495      0.289868
  C      -1.567109     -2.828689      1.306487
  C      -2.848635     -2.251520      0.674356
  C      -2.715119     -0.815785      0.142279
  C      -4.066635     -0.178261     -0.053346
  C      -4.729840      0.426631      1.024519
  C      -6.016373      0.949217      0.887044
  C      -6.697360      0.885734     -0.340996
  C      -8.072961      1.421031     -0.481444
  C      -8.499125      2.046147     -1.666328
  C      -9.799923      2.546870     -1.792289
  C     -10.705845      2.433971     -0.736289
  C     -10.297254      1.814262      0.447002
  C      -8.996458      1.313518      0.572126
  C      -6.028458      0.292057     -1.425054
  C      -4.738790     -0.227997     -1.282758
  C      -6.544676     -2.738883      1.969073
  C      -5.813042     -3.002169      3.299128
  C      -6.848673     -3.201603      4.424575
  C      -6.215964     -3.301208      5.818173
  C      -7.083031     -3.984861      6.844023
  C      -7.504788     -5.311980      6.657102
  C      -8.300166     -5.959336      7.600556
  C      -8.718548     -5.308058      8.779226
  C      -9.596258     -5.990905      9.759603
  C      -9.538310     -7.387624      9.936975
  C     -10.376253     -8.033976     10.848838
  C     -11.294035     -7.299535     11.610122
  C     -11.365333     -5.911394     11.447101
  C     -10.527577     -5.265453     10.533467
  C      -8.288100     -3.983722      8.970680
  C      -7.488956     -3.340299      8.022737
  C      -1.354852     -4.199002      7.558847
  C      -2.796975     -4.266419      7.013428
  C      -3.783477     -4.809822      8.094455
  C      -3.258122     -5.882909      9.067881
  C      -4.341758     -6.354602     10.002368
  C      -4.719230     -5.583707     11.112668
  C      -5.709770     -6.015556     11.991280
  C      -6.373474     -7.239598     11.794834
  C      -7.400274     -7.713038     12.749444
  C      -7.595620     -9.086361     12.981490
  C      -8.568113     -9.534512     13.875485
  C      -9.367440     -8.619017     14.564858
  C      -9.180344     -7.251960     14.350485
  C      -8.210585     -6.805617     13.454133
  C      -6.013363     -7.997925     10.667112
  C      -5.017438     -7.563783      9.792344
  H       0.467866     -3.386332      0.759102
  H      -0.160427     -1.969470     -0.113254
  H      -0.714019     -3.596293     -0.556103
  H      -1.234541     -2.074166      2.047169
  H      -3.624781     -2.273858      1.452664
  H      -3.208930     -2.915210     -0.127198
  H      -2.147872     -0.807314     -0.800371
  H      -2.135335     -0.223873      0.869720
  H      -4.219892      0.495156      1.990243
  H      -6.495244      1.438502      1.735739
  H      -7.793393      2.162937     -2.488778
  H     -10.105680      3.036597     -2.718220
  H     -11.723564      2.825943     -0.835216
  H     -10.999224      1.711403      1.275134
  H      -8.695381      0.806197      1.490761
  H      -6.537866      0.214463     -2.387537
  H      -4.247093     -0.695524     -2.139370
  H      -7.248994     -3.547701      1.722901
  H      -5.835783     -2.631284      1.137235
  H      -7.129308     -1.807672      2.036304
  H      -5.250454     -2.080395      3.531424
  H      -7.424169     -4.116164      4.213103
  H      -7.578030     -2.374212      4.395981
  H      -5.960005     -2.291786      6.183231
  H      -5.266151     -3.859484      5.710520
  H      -7.210569     -5.848409      5.748659
  H      -8.630727     -6.982064      7.407609
  H      -8.799477     -7.970971      9.378962
  H     -10.294557     -9.115850     10.984869
  H     -11.935646     -7.804268     12.337968
  H     -12.082265     -5.326081     12.032570
  H     -10.614883     -4.183859     10.395774
  H      -8.570349     -3.449544      9.882036
  H      -7.164584     -2.311790      8.204828
  H      -0.690319     -3.661060      6.874909
  H      -1.343566     -3.668436      8.529700
  H      -0.927558     -5.201547      7.720883
  H      -3.115200     -3.220514      6.843568
  H      -4.130653     -3.955002      8.706355
  H      -4.681811     -5.197354      7.585196
  H      -2.425706     -5.473106      9.663690
  H      -2.850204     -6.746412      8.517849
  H      -4.207427     -4.637335     11.306658
  H      -5.948229     -5.409828     12.868053
  H      -6.961463     -9.812036     12.468854
  H      -8.695762    -10.605784     14.041791
  H     -10.129819     -8.968717     15.263703
  H      -9.807550     -6.526175     14.871806
  H      -8.102129     -5.735908     13.273186
  H      -6.531991     -8.936166     10.461604
  H      -4.758089     -8.176859      8.924695
  N      -2.908495     -1.859525      4.408999
  H      -3.502908     -1.674481      5.223893
  H      -3.275841     -1.273474      3.650327
  H      -1.976109     -1.492967      4.633387
  N       0.291096     -4.009615      4.574879
  N      -0.810121     -4.037257      4.316763
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.175964805988
  N      -1.889243     -4.035080      2.048991
  C      -1.673571     -5.315804      1.402068
  C      -1.903939     -6.438525      2.418072
  N      -3.120854     -6.148215      3.218185
  C      -4.359615     -6.251827      2.388526
  C      -5.436502     -5.345362      2.957251
  N      -4.844111     -4.046205      3.274649
  Mo     -2.907884     -4.070420      3.839815
  N      -2.985662     -4.917613      5.713220
  C      -2.577710     -6.320717      5.651490
  C      -3.243729     -6.983541      4.449734
  H      -2.910529     -6.892577      6.541289
  H      -1.471027     -6.445993      5.602394
  H      -4.319706     -7.074535      4.663854
  H      -2.844812     -7.998279      4.264003
  H      -6.244213     -5.268719      2.203114
  H      -5.900691     -5.819603      3.853410
  H      -4.110023     -5.913438      1.374234
  H      -4.689807     -7.305212      2.334818
  H      -0.646356     -5.444412      1.005701
  H      -2.346880     -5.458124      0.523601
  H      -1.064515     -6.462601      3.125729
  H      -1.979498     -7.423571      1.919876
  C      -0.464931     -2.977975      0.274506
  C      -1.595746     -2.825267      1.294212
  C      -2.868126     -2.242246      0.662789
  C      -2.714126     -0.818565      0.106078
  C      -4.052408     -0.175317     -0.087674
  C      -4.689268      0.476984      0.976477
  C      -5.966725      0.997430      0.842168
  C      -6.663547      0.883350     -0.368354
  C      -8.028924      1.414388     -0.506444
  C      -8.463765      1.975954     -1.714933
  C      -9.753970      2.466919     -1.844634
  C     -10.640717      2.410531     -0.766066
  C     -10.222962      1.856167      0.442377
  C      -8.932776      1.363020      0.570107
  C      -6.020788      0.241623     -1.439096
  C      -4.740230     -0.274502     -1.299947
  C      -6.545071     -2.675556      2.010790
  C      -5.822000     -2.953630      3.340171
  C      -6.862047     -3.156873      4.460343
  C      -6.226432     -3.287679      5.849237
  C      -7.097410     -3.978128      6.860731
  C      -7.526275     -5.296632      6.644646
  C      -8.318067     -5.960995      7.570473
  C      -8.721434     -5.336966      8.762453
  C      -9.583002     -6.045725      9.726467
  C      -9.523123     -7.440674      9.856814
  C     -10.341229     -8.115862     10.751595
  C     -11.239776     -7.412716     11.543602
  C     -11.313823     -6.026507     11.427277
  C     -10.496890     -5.351501     10.529216
  C      -8.283889     -4.020916      8.983879
  C      -7.491737     -3.358739      8.050841
  C      -1.405031     -4.175385      7.551381
  C      -2.840953     -4.261599      7.016889
  C      -3.816663     -4.822581      8.093599
  C      -3.284413     -5.894844      9.060592
  C      -4.357710     -6.364580     10.002700
  C      -4.706757     -5.598427     11.118469
  C      -5.689026     -6.022900     12.005428
  C      -6.372727     -7.235031     11.811893
  C      -7.391554     -7.699932     12.776109
  C      -7.611361     -9.072632     12.996316
  C      -8.578140     -9.511980     13.898611
  C      -9.346529     -8.588132     14.608455
  C      -9.134748     -7.221514     14.405890
  C      -8.171445     -6.783996     13.500917
  C      -6.040439     -7.989030     10.678404
  C      -5.052631     -7.562090      9.795467
  H       0.428593     -3.410987      0.741612
  H      -0.186880     -1.998182     -0.137396
  H      -0.762183     -3.624781     -0.565367
  H      -1.250241     -2.067542      2.029398
  H      -3.638103     -2.238642      1.446674
  H      -3.244268     -2.919560     -0.124097
  H      -2.158101     -0.837204     -0.840500
  H      -2.120322     -0.215545      0.815311
  H      -4.165936      0.582918      1.928214
  H      -6.427557      1.520373      1.679438
  H      -7.772478      2.047128     -2.557233
  H     -10.067075      2.904771     -2.791231
  H     -11.650300      2.794809     -0.867837
  H     -10.910295      1.798098      1.288720
  H      -8.624563      0.904969      1.509297
  H      -6.544135      0.124512     -2.386989
  H      -4.269050     -0.780899     -2.144660
  H      -7.255085     -3.476643      1.758487
  H      -5.833619     -2.568018      1.181872
  H      -7.119969     -1.739442      2.081049
  H      -5.251722     -2.039568      3.581441
  H      -7.445071     -4.064280      4.233202
  H      -7.583649     -2.323177      4.446827
  H      -5.947419     -2.289048      6.228603
  H      -5.289640     -3.858979      5.726755
  H      -7.233534     -5.812271      5.728368
  H      -8.652039     -6.977064      7.356523
  H      -8.798360     -7.999791      9.274062
  H     -10.257255     -9.195816     10.851075
  H     -11.864662     -7.940119     12.259045
  H     -12.016181     -5.465794     12.037306
  H     -10.585086     -4.271491     10.428355
  H      -8.553525     -3.510331      9.907306
  H      -7.159485     -2.338105      8.256463
  H      -0.758785     -3.619092      6.866552
  H      -1.392043     -3.656392      8.519014
  H      -0.965516     -5.171977      7.702092
  H      -3.170851     -3.220651      6.847965
  H      -4.168020     -3.976489      8.705993
  H      -4.710198     -5.216366      7.588601
  H      -2.450912     -5.483635      9.644800
  H      -2.884395     -6.756166      8.511523
  H      -4.179382     -4.661083     11.309281
  H      -5.905386     -5.421013     12.885962
  H      -7.001551     -9.805370     12.467290
  H      -8.725726    -10.583165     14.055073
  H     -10.104415     -8.930828     15.313766
  H      -9.738684     -6.489002     14.942660
  H      -8.045605     -5.713884     13.327549
  H      -6.574654     -8.917893     10.475165
  H      -4.815618     -8.171448      8.923702
  N      -2.881448     -1.844343      4.423354
  H      -3.467831     -1.657203      5.243136
  H      -3.247046     -1.250443      3.671863
  H      -1.946956     -1.489242      4.645816
  N       0.294907     -3.999048      4.583459
  N      -0.807436     -4.060293      4.326587
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.168704077028
  N      -1.835587     -4.042453      2.027542
  C      -1.630056     -5.329554      1.389033
  C      -1.870632     -6.442299      2.410585
  N      -3.075810     -6.137168      3.226461
  C      -4.322124     -6.227806      2.410318
  C      -5.381406     -5.306896      2.990354
  N      -4.774115     -4.012472      3.292610
  Mo     -2.832196     -4.059654      3.836474
  N      -2.912677     -4.912311      5.710155
  C      -2.512191     -6.307806      5.651489
  C      -3.191116     -6.967713      4.460749
  H      -2.830308     -6.871657      6.547022
  H      -1.415745     -6.435507      5.584351
  H      -4.259884     -7.053990      4.685391
  H      -2.799331     -7.978494      4.271942
  H      -6.198069     -5.228559      2.248261
  H      -5.836384     -5.770498      3.896277
  H      -4.074719     -5.897482      1.393396
  H      -4.668342     -7.274854      2.362052
  H      -0.603594     -5.467594      0.992523
  H      -2.302633     -5.471249      0.511355
  H      -1.029187     -6.476453      3.109833
  H      -1.963251     -7.425850      1.913467
  C      -0.420690     -3.006522      0.199234
  C      -1.535694     -2.841056      1.254912
  C      -2.837096     -2.264967      0.645260
  C      -2.701111     -0.847396      0.049357
  C      -4.068018     -0.218045     -0.095605
  C      -4.653614      0.471851      1.005524
  C      -5.956943      0.976630      0.925198
  C      -6.734956      0.803454     -0.267584
  C      -8.128903      1.312822     -0.350452
  C      -8.633941      1.808377     -1.587527
  C      -9.950366      2.270966     -1.670510
  C     -10.794103      2.251748     -0.516042
  C     -10.306409      1.766358      0.722525
  C      -8.990488      1.302195      0.804173
  C      -6.143815      0.122751     -1.376063
  C      -4.835442     -0.372642     -1.290512
  C      -6.445817     -2.631077      2.015171
  C      -5.736336     -2.910441      3.349673
  C      -6.788242     -3.104516      4.461374
  C      -6.165778     -3.249307      5.856316
  C      -7.061122     -3.929783      6.858421
  C      -7.498642     -5.245644      6.639217
  C      -8.315742     -5.903166      7.554250
  C      -8.739008     -5.273890      8.737929
  C      -9.632633     -5.973503      9.688428
  C      -9.583955     -7.369973      9.830734
  C     -10.434610     -8.036211     10.711044
  C     -11.355711     -7.322404     11.475895
  C     -11.418461     -5.934592     11.347865
  C     -10.568249     -5.268450     10.464697
  C      -8.292980     -3.960836      8.963216
  C      -7.472513     -3.305929      8.041289
  C      -1.344546     -4.186476      7.551833
  C      -2.775039     -4.262367      7.011923
  C      -3.763440     -4.819206      8.082748
  C      -3.249045     -5.894266      9.060756
  C      -4.343404     -6.360771      9.989527
  C      -4.710123     -5.597912     11.106899
  C      -5.718779     -6.018813     11.973164
  C      -6.409870     -7.225129     11.757770
  C      -7.455143     -7.689722     12.699144
  C      -7.688128     -9.062896     12.906880
  C      -8.679797     -9.503339     13.786339
  C      -9.461289     -8.580068     14.484865
  C      -9.236999     -7.212947     14.294388
  C      -8.248098     -6.774259     13.412817
  C      -6.057975     -7.976158     10.624285
  C      -5.046525     -7.551385      9.761114
  H       0.490916     -3.435985      0.651849
  H      -0.145351     -2.030682     -0.233442
  H      -0.746252     -3.662198     -0.635229
  H      -1.165150     -2.077378      1.983095
  H      -3.589405     -2.251148      1.465359
  H      -3.247849     -2.958419     -0.127035
  H      -2.181216     -0.879227     -0.938264
  H      -2.064022     -0.226617      0.731718
  H      -4.067720      0.622856      1.943824
  H      -6.375568      1.530525      1.791933
  H      -7.976274      1.848579     -2.491111
  H     -10.318039      2.655740     -2.641392
  H     -11.824423      2.612093     -0.581670
  H     -10.959806      1.737977      1.628291
  H      -8.630489      0.899476      1.769271
  H      -6.729464     -0.040123     -2.309654
  H      -4.405955     -0.909535     -2.162686
  H      -7.160578     -3.426767      1.760841
  H      -5.727098     -2.532293      1.190896
  H      -7.011364     -1.691440      2.079082
  H      -5.157198     -2.003653      3.592895
  H      -7.379065     -4.006289      4.226243
  H      -7.501877     -2.263477      4.444059
  H      -5.871669     -2.255731      6.237716
  H      -5.236381     -3.837802      5.741647
  H      -7.190614     -5.763895      5.729256
  H      -8.656110     -6.916808      7.337322
  H      -8.842442     -7.937413      9.269864
  H     -10.359207     -9.117627     10.820844
  H     -12.007159     -7.843071     12.179649
  H     -12.138347     -5.365468     11.936543
  H     -10.647696     -4.187015     10.353300
  H      -8.578694     -3.446904      9.881158
  H      -7.135217     -2.287400      8.249461
  H      -0.695064     -3.628941      6.867047
  H      -1.329060     -3.677758      8.519792
  H      -0.913755     -5.183999      7.699921
  H      -3.098296     -3.222517      6.837831
  H      -4.117030     -3.974512      8.690133
  H      -4.653376     -5.205696      7.569398
  H      -2.419509     -5.487044      9.656694
  H      -2.846346     -6.756274      8.515955
  H      -4.177866     -4.665108     11.313841
  H      -5.950272     -5.419423     12.854990
  H      -7.068951     -9.795532     12.386558
  H      -8.837143    -10.574903     13.933574
  H     -10.238919     -8.923663     15.171981
  H      -9.850811     -6.480722     14.822076
  H      -8.112052     -5.703618     13.247897
  H      -6.596371     -8.900560     10.404447
  H      -4.795328     -8.158441      8.887976
  N      -2.759480     -1.837154      4.413174
  H      -3.335366     -1.639079      5.236387
  H      -3.117501     -1.238899      3.664512
  H      -1.820902     -1.500811      4.630028
  N       0.371540     -4.014544      4.562600
  N      -0.731380     -4.078811      4.310604
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.173534715358
  N      -1.791080     -4.043985      2.005451
  C      -1.565628     -5.320385      1.357835
  C      -1.793910     -6.446033      2.366651
  N      -3.002802     -6.164701      3.185812
  C      -4.245289     -6.263283      2.370204
  C      -5.315845     -5.359557      2.957428
  N      -4.728902     -4.061539      3.264721
  Mo     -2.786458     -4.091089      3.811411
  N      -2.861194     -4.957945      5.679615
  C      -2.439799     -6.343860      5.609330
  C      -3.106616     -7.006404      4.411877
  H      -2.747608     -6.915768      6.497581
  H      -1.344788     -6.451337      5.539158
  H      -4.172892     -7.111318      4.633110
  H      -2.699427     -8.007366      4.214080
  H      -6.132608     -5.288283      2.219895
  H      -5.761294     -5.832661      3.858709
  H      -4.000782     -5.922141      1.358889
  H      -4.577955     -7.312568      2.313009
  H      -0.536295     -5.441555      0.964675
  H      -2.232670     -5.461674      0.479455
  H      -0.952724     -6.482801      3.063711
  H      -1.875967     -7.423700      1.858285
  C      -0.379122     -2.930447      0.212754
  C      -1.506182     -2.818244      1.260352
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  C      -4.118723     -0.187541     -0.029422
  C      -4.751627      0.410285      1.064877
  C      -6.063831      0.893951      0.974716
  C      -6.801209      0.802139     -0.224873
  C      -8.199585      1.301769     -0.322783
  C      -8.689680      1.900369     -1.504220
  C     -10.009221      2.361868     -1.599073
  C     -10.870638      2.231632     -0.521882
  C     -10.399518      1.641434      0.658289
  C      -9.080896      1.183935      0.755700
  C      -6.161592      0.216649     -1.325179
  C      -4.848907     -0.268623     -1.228866
  C      -6.410407     -2.724045      1.975535
  C      -5.706897     -2.978165      3.317447
  C      -6.765030     -3.175299      4.423295
  C      -6.152299     -3.298883      5.825725
  C      -7.052038     -3.956358      6.845313
  C      -7.498358     -5.280431      6.670995
  C      -8.322068     -5.902625      7.615477
  C      -8.746749     -5.226378      8.781642
  C      -9.661763     -5.871674      9.767095
  C      -9.635710     -7.271306      9.993757
  C     -10.522115     -7.872620     10.909674
  C     -11.456584     -7.089057     11.624580
  C     -11.492675     -5.698015     11.414337
  C     -10.606235     -5.097608     10.498047
  C      -8.291931     -3.907392      8.959318
  C      -7.462159     -3.289886      8.011381
  C      -1.314692     -4.206335      7.548360
  C      -2.742994     -4.305816      6.987933
  C      -3.735135     -4.866805      8.055918
  C      -3.217880     -5.924994      9.054838
  C      -4.326057     -6.385396      9.977699
  C      -4.726119     -5.610287     11.087151
  C      -5.752809     -6.030026     11.938997
  C      -6.426663     -7.247624     11.718912
  C      -7.485039     -7.714789     12.647328
  C      -7.693007     -9.086519     12.872236
  C      -8.689219     -9.530742     13.745626
  C      -9.502185     -8.612354     14.419792
  C      -9.305865     -7.246818     14.209748
  C      -8.310999     -6.804094     13.334992
  C      -6.041270     -8.009907     10.594615
  C      -5.014449     -7.585311      9.744423
  H       0.540430     -3.355378      0.661345
  H      -0.127103     -1.937504     -0.190930
  H      -0.678555     -3.565135     -0.636533
  H      -1.161439     -2.072454      2.008794
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  H      -3.197383     -2.911907     -0.139706
  H      -2.204585     -0.763931     -0.847427
  H      -2.143040     -0.207370      0.834193
  H      -4.199603      0.504190      2.007660
  H      -6.517996      1.375755      1.841711
  H      -8.020324      2.028949     -2.346362
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  H     -11.903798      2.589600     -0.597090
  H     -11.065753      1.525761      1.504306
  H      -8.738379      0.704016      1.674467
  H      -6.710067      0.116532     -2.264857
  H      -4.383273     -0.731051     -2.098546
  H      -7.110491     -3.534505      1.721978
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  H      -6.991057     -1.795651      2.028606
  H      -5.142604     -2.061335      3.560013
  H      -7.347629     -4.082993      4.193335
  H      -7.484309     -2.339373      4.391420
  H      -5.864737     -2.298885      6.189519
  H      -5.219369     -3.887432      5.726309
  H      -7.196893     -5.833320      5.773484
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  H     -10.466946     -8.957224     11.085884
  H     -12.138463     -7.558761     12.352878
  H     -12.221189     -5.074190     11.963135
  H     -10.666512     -4.013410     10.320791
  H      -8.578469     -3.357242      9.862382
  H      -7.119301     -2.264928      8.184190
  H      -0.662018     -3.640739      6.867840
  H      -1.319468     -3.693409      8.524236
  H      -0.868032     -5.196345      7.701868
  H      -3.083021     -3.273067      6.807311
  H      -4.107845     -4.020439      8.655775
  H      -4.614937     -5.265676      7.534530
  H      -2.395682     -5.500314      9.658573
  H      -2.798640     -6.794897      8.523773
  H      -4.207017     -4.668985     11.297514
  H      -6.010516     -5.421740     12.815061
  H      -7.047773     -9.814976     12.372981
  H      -8.825033    -10.600743     13.908066
  H     -10.283039     -8.959330     15.102350
  H      -9.944536     -6.518789     14.717673
  H      -8.194857     -5.735667     13.155140
  H      -6.567201     -8.942363     10.370877
  H      -4.737420     -8.201498      8.877052
  N      -2.737687     -1.873473      4.406804
  H      -3.317319     -1.687735      5.231074
  H      -3.099381     -1.270829      3.664165
  H      -1.800717     -1.533166      4.627463
  N       0.404132     -4.033034      4.537535
  N      -0.697873     -4.096461      4.286009
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.172982611247
  N      -1.911002     -4.047505      2.026504
  C      -1.670891     -5.329085      1.388588
  C      -1.903232     -6.453787      2.400495
  N      -3.122282     -6.173010      3.197840
  C      -4.359450     -6.284534      2.369019
  C      -5.440867     -5.384443      2.939202
  N      -4.863968     -4.075384      3.243983
  Mo     -2.927307     -4.088664      3.812309
  N      -3.018178     -4.940436      5.689967
  C      -2.575983     -6.334776      5.630993
  C      -3.230508     -7.014989      4.427047
  H      -2.887540     -6.911476      6.523910
  H      -1.462485     -6.430437      5.573562
  H      -4.306693     -7.131107      4.639523
  H      -2.807163     -8.022448      4.236533
  H      -6.255387     -5.324334      2.192123
  H      -5.890082     -5.858256      3.841827
  H      -4.112338     -5.945771      1.354723
  H      -4.684629     -7.340977      2.316221
  H      -0.637151     -5.448478      1.012997
  H      -2.325910     -5.479238      0.498329
  H      -1.065274     -6.478974      3.112075
  H      -1.973339     -7.439449      1.898978
  C      -0.470117     -2.979397      0.289423
  C      -1.608833     -2.833446      1.286385
  C      -2.859848     -2.241794      0.642128
  C      -2.692142     -0.815179      0.113575
  C      -4.018913     -0.155793     -0.077578
  C      -4.658316      0.481534      0.983788
  C      -5.930478      1.008254      0.855092
  C      -6.615515      0.921906     -0.345576
  C      -7.979091      1.466717     -0.466035
  C      -8.427402      2.063046     -1.643964
  C      -9.724961      2.574151     -1.741192
  C     -10.600561      2.498400     -0.663596
  C     -10.168256      1.906321      0.512126
  C      -8.870533      1.395715      0.608188
  C      -5.968678      0.298209     -1.415174
  C      -4.694332     -0.229819     -1.280373
  C      -6.565203     -2.720161      1.949724
  C      -5.852968     -2.987764      3.290035
  C      -6.904163     -3.204490      4.397847
  C      -6.271599     -3.342463      5.786995
  C      -7.132359     -4.041202      6.796060
  C      -7.542160     -5.362384      6.578088
  C      -8.316326     -6.035478      7.504419
  C      -8.720523     -5.418530      8.699157
  C      -9.556603     -6.140068      9.666773
  C      -9.460997     -7.527563      9.794871
  C     -10.247977     -8.217429     10.693271
  C     -11.151354     -7.537038     11.492248
  C     -11.262186     -6.158366     11.377926
  C     -10.475926     -5.468403     10.475652
  C      -8.305633     -4.098958      8.921469
  C      -7.530919     -3.427510      7.987795
  C      -1.487527     -4.138690      7.567842
  C      -2.919513     -4.264799      6.998696
  C      -3.898273     -4.822207      8.075959
  C      -3.339497     -5.854458      9.074852
  C      -4.395840     -6.317238     10.033083
  C      -4.749920     -5.525094     11.131393
  C      -5.718949     -5.936502     12.031353
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  C      -8.534568     -9.396963     14.035924
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  C      -8.176950     -6.683954     13.552642
  C      -6.044223     -7.944443     10.756069
  C      -5.071370     -7.529032      9.857558
  H       0.411962     -3.410181      0.765369
  H      -0.192198     -1.996899     -0.108269
  H      -0.749644     -3.617566     -0.554202
  H      -1.277555     -2.087912      2.032331
  H      -3.636786     -2.239524      1.403447
  H      -3.219638     -2.909130     -0.149905
  H      -2.129564     -0.819642     -0.819388
  H      -2.108332     -0.236684      0.838719
  H      -4.143830      0.568503      1.929899
  H      -6.394277      1.516799      1.693118
  H      -7.745029      2.152009     -2.484315
  H     -10.048329      3.042189     -2.663071
  H     -11.616179      2.898912     -0.739475
  H     -10.846185      1.831718      1.359777
  H      -8.548908      0.909982      1.525543
  H      -6.483379      0.200977     -2.358284
  H      -4.220736     -0.725272     -2.124359
  H      -7.262756     -3.531283      1.690860
  H      -5.844968     -2.608123      1.129477
  H      -7.154417     -1.788458      2.008356
  H      -5.292738     -2.068396      3.540584
  H      -7.475642     -4.115303      4.159716
  H      -7.633757     -2.378857      4.384997
  H      -5.991936     -2.348097      6.172397
  H      -5.336656     -3.911349      5.657746
  H      -7.244281     -5.873666      5.660428
  H      -8.634091     -7.054543      7.290849
  H      -8.730232     -8.067494      9.207096
  H     -10.135125     -9.290981     10.791461
  H     -11.750961     -8.076533     12.211521
  H     -11.969273     -5.615545     11.993931
  H     -10.590860     -4.394582     10.377306
  H      -8.576526     -3.593812      9.847998
  H      -7.213073     -2.404697      8.194347
  H      -0.838053     -3.575902      6.887769
  H      -1.509216     -3.607076      8.542862
  H      -1.020997     -5.124736      7.737812
  H      -3.275044     -3.233548      6.805343
  H      -4.278684     -3.965441      8.667829
  H      -4.780889     -5.247213      7.570175
  H      -2.516294     -5.403910      9.649140
  H      -2.914548     -6.726293      8.548470
  H      -4.236697     -4.576265     11.296197
  H      -5.940281     -5.313237     12.897255
  H      -6.963305     -9.716332     12.606458
  H      -8.663388    -10.462345     14.226432
  H     -10.060490     -8.790656     15.440207
  H      -9.738373     -6.362537     14.992098
  H      -8.069649     -5.620665     13.345153
  H      -6.561977     -8.886622     10.580173
  H      -4.828489     -8.159749      9.000498
  N      -2.904729     -1.861271      4.392013
  H      -3.497128     -1.673432      5.207870
  H      -3.265331     -1.265810      3.637025
  H      -1.967911     -1.507215      4.623321
  N       0.262077     -4.010553      4.571859
  N      -0.838904     -4.083733      4.307746
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.174871046082
  N      -1.898840     -3.990560      2.037256
  C      -1.686423     -5.266337      1.385106
  C      -1.909677     -6.396278      2.394593
  N      -3.106881     -6.114796      3.234362
  C      -4.372108     -6.207904      2.439930
  C      -5.431979     -5.307489      3.054597
  N      -4.834650     -4.004848      3.348476
  Mo     -2.877256     -4.037795      3.864166
  N      -2.924144     -4.918442      5.721923
  C      -2.494643     -6.310023      5.642527
  C      -3.185241     -6.970364      4.457544
  H      -2.781578     -6.893784      6.541293
  H      -1.388077     -6.409832      5.548743
  H      -4.253444     -7.084285      4.700869
  H      -2.774415     -7.974295      4.244769
  H      -6.275235     -5.240122      2.334957
  H      -5.853027     -5.785274      3.973370
  H      -4.149177     -5.859676      1.419400
  H      -4.710247     -7.259127      2.385081
  H      -0.657419     -5.388786      0.981481
  H      -2.365818     -5.403257      0.507676
  H      -1.050857     -6.446919      3.080868
  H      -2.010304     -7.369117      1.879740
  C      -0.476341     -2.947449      0.241646
  C      -1.598835     -2.782356      1.277486
  C      -2.877161     -2.199286      0.649554
  C      -2.721094     -0.780820      0.072157
  C      -4.062226     -0.148954     -0.122721
  C      -4.685730      0.536096      0.937214
  C      -5.970732      1.031321      0.804680
  C      -6.688429      0.856102     -0.398871
  C      -8.058825      1.356255     -0.541907
  C      -8.503298      1.866233     -1.772398
  C      -9.796065      2.306019     -1.926831
  C     -10.677494      2.247700     -0.848122
  C     -10.249610      1.747887      0.384879
  C      -8.954978      1.309084      0.538893
  C      -6.057584      0.185462     -1.465305
  C      -4.769962     -0.304016     -1.327538
  C      -6.544306     -2.629089      2.102002
  C      -5.804929     -2.907662      3.420133
  C      -6.829203     -3.116616      4.549847
  C      -6.171912     -3.281811      5.922055
  C      -7.053039     -3.954487      6.940512
  C      -7.520387     -5.265568      6.722030
  C      -8.339788     -5.914998      7.642938
  C      -8.731733     -5.284093      8.834535
  C      -9.638486     -5.974471      9.785617
  C      -9.619653     -7.375513      9.912237
  C     -10.478724     -8.038696     10.788550
  C     -11.378962     -7.317663     11.566911
  C     -11.413172     -5.924349     11.455008
  C     -10.553973     -5.260686     10.574797
  C      -8.248972     -3.977808      9.062570
  C      -7.428850     -3.329341      8.132950
  C      -1.363153     -4.187986      7.560545
  C      -2.794091     -4.277983      7.028412
  C      -3.770105     -4.860541      8.094907
  C      -3.241089     -5.948989      9.037765
  C      -4.308678     -6.437425      9.978528
  C      -4.627242     -5.704476     11.118432
  C      -5.623213     -6.128282     11.992815
  C      -6.350806     -7.308545     11.762578
  C      -7.394649     -7.765260     12.708256
  C      -7.671367     -9.137001     12.893266
  C      -8.668156     -9.565018     13.773387
  C      -9.410096     -8.631191     14.495416
  C      -9.139825     -7.265568     14.328908
  C      -8.146935     -6.839451     13.446166
  C      -6.042448     -8.035648     10.608744
  C      -5.042043     -7.607502      9.737178
  H       0.425408     -3.373907      0.704841
  H      -0.199843     -1.970752     -0.186042
  H      -0.788706     -3.600442     -0.594075
  H      -1.238883     -2.026690      2.012783
  H      -3.644379     -2.191679      1.440762
  H      -3.263739     -2.882872     -0.132247
  H      -2.172775     -0.809551     -0.884062
  H      -2.115534     -0.166884      0.771558
  H      -4.144645      0.688008      1.883487
  H      -6.421439      1.578268      1.638433
  H      -7.816365      1.933750     -2.616727
  H     -10.116562      2.702407     -2.892618
  H     -11.690006      2.585897     -0.971863
  H     -10.932703      1.684957      1.228884
  H      -8.636339      0.887830      1.496428
  H      -6.598789      0.021692     -2.407684
  H      -4.309414     -0.837454     -2.167727
  H      -7.254705     -3.432178      1.860555
  H      -5.844682     -2.522293      1.265850
  H      -7.119727     -1.693054      2.176750
  H      -5.227265     -1.996897      3.656172
  H      -7.422606     -4.015985      4.316969
  H      -7.542940     -2.277656      4.560682
  H      -5.846300     -2.294357      6.302136
  H      -5.259018     -3.890512      5.775426
  H      -7.238919     -5.784584      5.804426
  H      -8.710587     -6.923399      7.424491
  H      -8.893659     -7.948850      9.340068
  H     -10.425443     -9.125276     10.885306
  H     -12.035671     -7.837956     12.269347
  H     -12.117342     -5.349215     12.055044
  H     -10.610407     -4.173603     10.476791
  H      -8.509573     -3.464182      9.987233
  H      -7.066679     -2.314294      8.340442
  H      -0.727626     -3.613642      6.881655
  H      -1.346645     -3.692515      8.535920
  H      -0.920070     -5.182766      7.688643
  H      -3.130754     -3.240512      6.868359
  H      -4.119507     -4.028735      8.719509
  H      -4.665441     -5.244731      7.585884
  H      -2.401550     -5.551465      9.619235
  H      -2.855019     -6.795910      8.468868
  H      -4.069440     -4.789513     11.334973
  H      -5.820443     -5.550207     12.889910
  H      -7.084535     -9.877714     12.352757
  H      -8.861648    -10.636107     13.901952
  H     -10.192013     -8.965043     15.183040
  H      -9.721806     -6.524835     14.875683
  H      -7.976587     -5.767682     13.298222
  H      -6.608127     -8.940498     10.378782
  H      -4.828241     -8.190529      8.846639
  N      -2.815790     -1.822355      4.464214
  H      -3.386787     -1.638406      5.296202
  H      -3.185362     -1.214020      3.724220
  H      -1.870942     -1.483897      4.675830
  N       0.318135     -3.978154      4.557942
  N      -0.788739     -4.047661      4.316747
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.173499810099
  N      -1.791155     -4.052046      1.992270
  C      -1.558735     -5.332900      1.353938
  C      -1.784147     -6.458771      2.365106
  N      -2.990543     -6.179264      3.184596
  C      -4.232522     -6.288888      2.370691
  C      -5.305173     -5.387909      2.954214
  N      -4.729154     -4.080320      3.242570
  Mo     -2.786157     -4.096152      3.796301
  N      -2.864249     -4.959905      5.672612
  C      -2.420220     -6.340543      5.609301
  C      -3.081020     -7.019992      4.413668
  H      -2.714001     -6.911639      6.502100
  H      -1.321794     -6.429087      5.534914
  H      -4.146175     -7.140014      4.635015
  H      -2.658586     -8.016568      4.216592
  H      -6.129856     -5.335682      2.224851
  H      -5.734826     -5.856681      3.865036
  H      -3.991018     -5.950466      1.358212
  H      -4.560721     -7.341005      2.318445
  H      -0.527095     -5.450690      0.969293
  H      -2.219879     -5.482549      0.471276
  H      -0.941307     -6.503351      3.060500
  H      -1.871213     -7.436647      1.853866
  C      -0.350073     -2.956988      0.223481
  C      -1.486113     -2.831582      1.250950
  C      -2.788557     -2.248943      0.636883
  C      -2.695201     -0.803669      0.102555
  C      -4.078651     -0.186743     -0.033037
  C      -4.693312      0.422895      1.080395
  C      -6.013157      0.910737      1.015409
  C      -6.781649      0.808187     -0.178822
  C      -8.191595      1.312878     -0.240181
  C      -8.716069      1.913714     -1.416167
  C     -10.050111      2.388699     -1.462557
  C     -10.892142      2.275046     -0.334015
  C     -10.386016      1.679786      0.838928
  C      -9.053564      1.205399      0.884523
  C      -6.160836      0.211071     -1.300877
  C      -4.837713     -0.276385     -1.228970
  C      -6.413205     -2.772127      1.924945
  C      -5.717034     -3.002561      3.276799
  C      -6.783827     -3.200250      4.377267
  C      -6.185201     -3.317518      5.787911
  C      -7.091770     -3.979210      6.797825
  C      -7.511176     -5.304377      6.613044
  C      -8.335038     -5.940436      7.542308
  C      -8.782507     -5.278232      8.706558
  C      -9.685959     -5.946689      9.676643
  C      -9.630896     -7.342219      9.881489
  C     -10.497869     -7.971823     10.784910
  C     -11.441340     -7.220448     11.509925
  C     -11.507894     -5.833755     11.320166
  C     -10.641444     -5.205140     10.414923
  C      -8.355021     -3.956679      8.897192
  C      -7.528908     -3.323446      7.961202
  C      -1.342594     -4.177279      7.538654
  C      -2.767679     -4.297441      6.976432
  C      -3.760768     -4.859748      8.042247
  C      -3.236923     -5.907139      9.049756
  C      -4.332732     -6.351511      9.991947
  C      -4.709516     -5.565359     11.099967
  C      -5.731154     -5.966005     11.964485
  C      -6.421425     -7.175494     11.760006
  C      -7.480040     -7.618311     12.697640
  C      -7.702610     -8.983881     12.941367
  C      -8.699474     -9.403730     13.823670
  C      -9.498265     -8.466804     14.487935
  C      -9.287498     -7.107095     14.259273
  C      -8.292442     -6.688760     13.375268
  C      -6.054719     -7.951847     10.640867
  C      -5.035101     -7.544954      9.776369
  H       0.557263     -3.382717      0.684467
  H      -0.089521     -1.967594     -0.179826
  H      -0.639710     -3.596352     -0.624028
  H      -1.144421     -2.084785      1.999644
  H      -3.550089     -2.281408      1.441891
  H      -3.165445     -2.914796     -0.160312
  H      -2.162716     -0.773719     -0.867056
  H      -2.094481     -0.211755      0.817201
  H      -4.121077      0.521114      2.017843
  H      -6.452677      1.398199      1.896008
  H      -8.061283      2.034072     -2.291542
  H     -10.431463      2.860686     -2.379947
  H     -11.935149      2.646012     -0.369538
  H     -11.036446      1.574958      1.721461
  H      -8.682941      0.722200      1.795863
  H      -6.730638      0.106195     -2.235321
  H      -4.386409     -0.746038     -2.111498
  H      -7.101159     -3.594469      1.674399
  H      -5.680824     -2.672800      1.110341
  H      -7.006374     -1.849430      1.961181
  H      -5.162720     -2.077770      3.514756
  H      -7.354284     -4.114001      4.142906
  H      -7.512008     -2.371552      4.337472
  H      -5.902353     -2.318976      6.153286
  H      -5.251524     -3.905385      5.697904
  H      -7.184598     -5.847432      5.719181
  H      -8.661146     -6.961525      7.351506
  H      -8.873030     -7.936661      9.352592
  H     -10.419292     -9.052368     10.944338
  H     -12.105798     -7.712182     12.230088
  H     -12.243392     -5.235708     11.877458
  H     -10.723515     -4.124886     10.255453
  H      -8.657702     -3.417513      9.800965
  H      -7.206165     -2.297360      8.142802
  H      -0.699573     -3.610708      6.855050
  H      -1.351288     -3.660593      8.509808
  H      -0.882526     -5.161756      7.692962
  H      -3.120819     -3.270407      6.787322
  H      -4.140081     -4.011130      8.635903
  H      -4.637648     -5.266112      7.519341
  H      -2.410947     -5.474476      9.638252
  H      -2.823725     -6.785484      8.527531
  H      -4.177805     -4.629823     11.297439
  H      -5.972896     -5.348635     12.837176
  H      -7.068474     -9.726477     12.449625
  H      -8.847004    -10.469251     14.000724
  H     -10.279204     -8.794831     15.177380
  H      -9.915080     -6.364784     14.759474
  H      -8.165636     -5.624983     13.180104
  H      -6.589492     -8.881160     10.432418
  H      -4.774808     -8.170422      8.911950
  N      -2.745305     -1.872058      4.377142
  H      -3.329100     -1.680004      5.196214
  H      -3.102271     -1.272708      3.629720
  H      -1.808349     -1.533637      4.601030
  N       0.387762     -4.030822      4.531192
  N      -0.715273     -4.099119      4.273995
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.177934231308
  N      -1.877439     -4.029289      2.008555
  C      -1.644468     -5.309219      1.367249
  C      -1.866219     -6.436690      2.378613
  N      -3.067958     -6.159142      3.206835
  C      -4.322013     -6.268944      2.404602
  C      -5.390154     -5.369583      3.002076
  N      -4.809210     -4.058050      3.279993
  Mo     -2.862207     -4.074911      3.818350
  N      -2.936459     -4.939228      5.691032
  C      -2.474459     -6.320441      5.625422
  C      -3.142486     -7.005982      4.435419
  H      -2.754691     -6.899507      6.523266
  H      -1.368511     -6.397375      5.541544
  H      -4.208628     -7.137074      4.667225
  H      -2.711086     -8.002222      4.233299
  H      -6.228416     -5.320401      2.282040
  H      -5.806432     -5.839205      3.922918
  H      -4.093597     -5.928182      1.386534
  H      -4.651056     -7.322838      2.355708
  H      -0.612388     -5.425843      0.980726
  H      -2.307622     -5.458440      0.483297
  H      -1.015581     -6.478885      3.070241
  H      -1.956326     -7.414915      1.868228
  C      -0.431767     -2.954382      0.250440
  C      -1.567028     -2.813071      1.268600
  C      -2.842822     -2.223871      0.639064
  C      -2.698493     -0.793789      0.093641
  C      -4.044108     -0.153852     -0.086363
  C      -4.670617      0.499502      0.981862
  C      -5.960899      0.999941      0.867522
  C      -6.681012      0.866583     -0.328700
  C      -8.062633      1.374906     -0.440988
  C      -8.540872      1.925776     -1.645042
  C      -9.851413      2.394426     -1.745366
  C     -10.712538      2.324262     -0.643358
  C     -10.251415      1.779857      0.559240
  C      -8.941516      1.309673      0.657797
  C      -6.047036      0.228520     -1.404997
  C      -4.754508     -0.270775     -1.284311
  C      -6.504654     -2.721144      1.984200
  C      -5.792183     -2.971944      3.324118
  C      -6.839513     -3.169860      4.440023
  C      -6.205745     -3.311975      5.828652
  C      -7.090038     -3.972604      6.852349
  C      -7.540629     -5.291767      6.661052
  C      -8.340175     -5.928804      7.602495
  C      -8.730617     -5.274719      8.786138
  C      -9.609031     -5.946262      9.768629
  C      -9.562868     -7.343298      9.949901
  C     -10.408474     -7.979685     10.859461
  C     -11.321906     -7.234086     11.614469
  C     -11.376978     -5.845147     11.450656
  C     -10.531559     -5.209288     10.539261
  C      -8.271957     -3.959973      8.982546
  C      -7.471967     -3.324680      8.033794
  C      -1.437446     -4.110253      7.577342
  C      -2.862154     -4.268704      6.999921
  C      -3.844614     -4.857575      8.058955
  C      -3.287037     -5.889891      9.057252
  C      -4.366326     -6.374355      9.992528
  C      -4.757751     -5.604605     11.106282
  C      -5.758135     -6.040729     11.972738
  C      -6.411821     -7.271085     11.764453
  C      -7.439896     -7.753110     12.712519
  C      -7.600336     -9.124798     12.962685
  C      -8.561667     -9.579091     13.862988
  C      -9.386454     -8.671318     14.538410
  C      -9.240257     -7.306364     14.299991
  C      -8.280324     -6.853505     13.398420
  C      -6.034117     -8.029770     10.636700
  C      -5.034966     -7.587518      9.769761
  H       0.467687     -3.379940      0.717633
  H      -0.162957     -1.969826     -0.157666
  H      -0.722131     -3.598126     -0.592719
  H      -1.224800     -2.066743      2.015594
  H      -3.611791     -2.226585      1.425593
  H      -3.218298     -2.897526     -0.150867
  H      -2.148446     -0.797856     -0.856862
  H      -2.104240     -0.198877      0.807542
  H      -4.131803      0.621208      1.922130
  H      -6.413376      1.520400      1.711434
  H      -7.870365      2.006932     -2.506505
  H     -10.197961      2.824695     -2.688102
  H     -11.737714      2.690481     -0.721966
  H     -10.917859      1.711004      1.425445
  H      -8.600866      0.859579      1.593071
  H      -6.585504      0.095802     -2.341843
  H      -4.293336     -0.779670     -2.132554
  H      -7.202387     -3.534767      1.736983
  H      -5.784217     -2.620590      1.161557
  H      -7.090095     -1.791158      2.032855
  H      -5.227911     -2.052756      3.560228
  H      -7.424467     -4.075045      4.208569
  H      -7.557534     -2.332699      4.426575
  H      -5.891743     -2.319898      6.197632
  H      -5.287909     -3.914806      5.702885
  H      -7.258698     -5.829117      5.751439
  H      -8.693390     -6.944667      7.407589
  H      -8.828702     -7.934068      9.395367
  H     -10.338424     -9.062095     10.998131
  H     -11.974333     -7.732014     12.336144
  H     -12.088982     -5.251808     12.032169
  H     -10.606729     -4.127243     10.399135
  H      -8.528645     -3.430118      9.901372
  H      -7.121966     -2.304057      8.220456
  H      -0.797838     -3.524670      6.902700
  H      -1.472032     -3.589979      8.557605
  H      -0.949404     -5.085463      7.733245
  H      -3.240761     -3.247249      6.811415
  H      -4.250358     -4.016854      8.657567
  H      -4.711758     -5.292753      7.531868
  H      -2.474912     -5.430474      9.651698
  H      -2.842868     -6.753351      8.527951
  H      -4.251122     -4.654801     11.308361
  H      -6.008628     -5.436660     12.851903
  H      -6.942982     -9.843356     12.463895
  H      -8.660220    -10.648443     14.046264
  H     -10.139640     -9.026297     15.242373
  H      -9.890382     -6.587726     14.807708
  H      -8.202322     -5.786797     13.196362
  H      -6.543087     -8.974270     10.424878
  H      -4.763013     -8.200406      8.899962
  N      -2.819814     -1.850984      4.399009
  H      -3.403130     -1.660644      5.219706
  H      -3.179833     -1.250644      3.650813
  H      -1.880850     -1.509378      4.622805
  N       0.317929     -4.005958      4.546955
  N      -0.784368     -4.082681      4.292155
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.173684701554
  N      -1.867294     -4.033767      2.009119
  C      -1.636084     -5.310651      1.363536
  C      -1.857668     -6.442629      2.369444
  N      -3.057131     -6.166448      3.202471
  C      -4.312680     -6.268020      2.401907
  C      -5.377732     -5.370184      3.006745
  N      -4.795234     -4.060439      3.289126
  Mo     -2.845603     -4.084200      3.823082
  N      -2.914629     -4.962911      5.689503
  C      -2.463518     -6.345176      5.617634
  C      -3.133897     -7.020328      4.425780
  H      -2.742430     -6.926822      6.516784
  H      -1.357304     -6.427385      5.527605
  H      -4.201066     -7.149173      4.659065
  H      -2.705420     -8.017032      4.215871
  H      -6.219767     -5.317749      2.290534
  H      -5.789741     -5.843736      3.927554
  H      -4.084671     -5.920978      1.385763
  H      -4.644207     -7.320716      2.346274
  H      -0.603915     -5.425959      0.974252
  H      -2.301769     -5.455549      0.479788
  H      -1.003730     -6.494826      3.058056
  H      -1.953703     -7.415695      1.851955
  C      -0.428474     -2.957251      0.237622
  C      -1.558632     -2.816534      1.267385
  C      -2.841593     -2.225888      0.645885
  C      -2.707722     -0.792478      0.106803
  C      -4.068859     -0.155321     -0.046268
  C      -4.688157      0.478169      1.044715
  C      -5.990816      0.978218      0.954218
  C      -6.724586      0.872781     -0.239391
  C      -8.104807      1.395371     -0.343747
  C      -8.559224      1.997249     -1.512770
  C      -9.857344      2.477810     -1.625878
  C     -10.732602      2.360096     -0.576496
  C     -10.296529      1.764569      0.592678
  C      -8.996380      1.289908      0.709919
  C      -6.097928      0.254248     -1.336808
  C      -4.797856     -0.253002     -1.240580
  C      -6.476570     -2.708065      1.986778
  C      -5.776546     -2.970475      3.332655
  C      -6.839384     -3.183437      4.432775
  C      -6.227843     -3.335341      5.833195
  C      -7.125523     -4.022321      6.826613
  C      -7.528429     -5.341032      6.602632
  C      -8.347293     -6.010013      7.504686
  C      -8.799715     -5.392341      8.684521
  C      -9.674828     -6.116012      9.624874
  C      -9.586310     -7.503184      9.744446
  C     -10.397854     -8.200966     10.618352
  C     -11.320963     -7.528927     11.401072
  C     -11.430395     -6.151080     11.292185
  C     -10.618748     -5.452668     10.413637
  C      -8.385527     -4.075805      8.918295
  C      -7.568720     -3.406956      8.005237
  C      -1.385887     -4.203731      7.534055
  C      -2.811124     -4.309725      6.991396
  C      -3.789374     -4.875744      8.063095
  C      -3.261934     -5.943188      9.040288
  C      -4.321552     -6.376579     10.010005
  C      -4.606035     -5.602638     11.127311
  C      -5.596236     -5.972263     12.024876
  C      -6.350476     -7.137665     11.841876
  C      -7.398390     -7.530900     12.804318
  C      -7.710290     -8.885158     13.039186
  C      -8.717897     -9.252532     13.930599
  C      -9.433837     -8.274073     14.614536
  C      -9.127018     -6.924983     14.398926
  C      -8.124521     -6.559555     13.504018
  C      -6.070394     -7.909866     10.715119
  C      -5.077781     -7.534631      9.818599
  H       0.477106     -3.382491      0.699165
  H      -0.162297     -1.972171     -0.174930
  H      -0.727204     -3.600244     -0.606039
  H      -1.209768     -2.072999      2.015588
  H      -3.607603     -2.238527      1.437071
  H      -3.220760     -2.892503     -0.147555
  H      -2.168381     -0.784391     -0.858522
  H      -2.099554     -0.206005      0.822472
  H      -4.129911      0.586975      1.984672
  H      -6.435703      1.486981      1.815155
  H      -7.877414      2.112882     -2.333571
  H     -10.183387      2.950694     -2.540577
  H     -11.750179      2.731657     -0.668101
  H     -10.975005      1.657338      1.415813
  H      -8.673540      0.799555      1.619031
  H      -6.651687      0.142717     -2.273808
  H      -4.342693     -0.746199     -2.107195
  H      -7.170525     -3.520790      1.723948
  H      -5.746954     -2.598994      1.173064
  H      -7.065849     -1.778637      2.037644
  H      -5.213358     -2.053252      3.582540
  H      -7.413995     -4.090530      4.182669
  H      -7.565700     -2.354002      4.415838
  H      -5.934448     -2.347708      6.222612
  H      -5.299919     -3.923861      5.719397
  H      -7.186525     -5.852974      5.699841
  H      -8.657546     -7.027455      7.284686
  H      -8.842798     -8.036291      9.167443
  H     -10.287710     -9.273972     10.710957
  H     -11.937653     -8.074826     12.103515
  H     -12.154018     -5.614938     11.895228
  H     -10.729747     -4.379099     10.321200
  H      -8.690271     -3.571041      9.837254
  H      -7.256912     -2.386039      8.217963
  H      -0.753362     -3.634396      6.848168
  H      -1.377796     -3.698691      8.501921
  H      -0.932123     -5.193402      7.677274
  H      -3.156648     -3.277623      6.810231
  H      -4.141180     -4.031266      8.666327
  H      -4.679435     -5.265754      7.559068
  H      -2.416721     -5.537604      9.597533
  H      -2.890012     -6.816437      8.503188
  H      -4.027661     -4.697740     11.305654
  H      -5.770469     -5.361160     12.901554
  H      -7.145583     -9.659754     12.526805
  H      -8.940578    -10.311186     14.097277
  H     -10.224274     -8.560363     15.311049
  H      -9.688880     -6.150058     14.915049
  H      -7.927900     -5.500708     13.314503
  H      -6.650811     -8.809073     10.526968
  H      -4.888196     -8.150804      8.948249
  N      -2.797284     -1.863691      4.412988
  H      -3.379631     -1.675501      5.235872
  H      -3.156324     -1.257979      3.666974
  H      -1.855315     -1.526214      4.637862
  N       0.332908     -4.019341      4.545831
  N      -0.771692     -4.098193      4.292446
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.176213858381
  N      -1.854538     -3.996293      2.007737
  C      -1.613595     -5.259895      1.346283
  C      -1.827778     -6.406041      2.333347
  N      -3.026635     -6.148555      3.174956
  C      -4.286021     -6.245219      2.380327
  C      -5.354654     -5.363148      3.004161
  N      -4.779006     -4.054995      3.295584
  Mo     -2.827379     -4.076078      3.822743
  N      -2.889390     -4.977266      5.674532
  C      -2.424287     -6.354026      5.582245
  C      -3.092011     -7.020066      4.385439
  H      -2.694022     -6.950772      6.474211
  H      -1.317937     -6.422841      5.484826
  H      -4.157467     -7.162754      4.620722
  H      -2.654452     -8.008567      4.160275
  H      -6.203409     -5.307737      2.296583
  H      -5.754768     -5.849795      3.922467
  H      -4.065410     -5.881505      1.369377
  H      -4.610647     -7.297351      2.311078
  H      -0.580075     -5.364356      0.956328
  H      -2.277997     -5.394584      0.463553
  H      -0.971203     -6.468570      3.015060
  H      -1.921591     -7.368549      1.801871
  C      -0.405251     -2.886632      0.283775
  C      -1.547855     -2.766609      1.289204
  C      -2.821851     -2.176967      0.656791
  C      -2.711221     -0.733055      0.140694
  C      -4.071052     -0.118269     -0.037664
  C      -4.714411      0.495722      1.030766
  C      -6.014919      0.969368      0.916090
  C      -6.731109      0.843279     -0.279669
  C      -8.125986      1.317652     -0.392032
  C      -8.623791      1.855881     -1.601583
  C      -9.944264      2.302096     -1.696782
  C     -10.797255      2.225175     -0.580551
  C     -10.316402      1.693730      0.628344
  C      -8.996521      1.243972      0.720346
  C      -6.081670      0.242236     -1.356273
  C      -4.776962     -0.225425     -1.235278
  C      -6.473623     -2.708859      2.013946
  C      -5.763194     -2.972083      3.351545
  C      -6.813165     -3.187576      4.460478
  C      -6.185608     -3.348895      5.850715
  C      -7.084862     -4.016012      6.858307
  C      -7.531334     -5.331578      6.649126
  C      -8.363801     -5.974372      7.565695
  C      -8.786225     -5.332179      8.745053
  C      -9.697141     -6.014306      9.698843
  C      -9.675764     -7.415108      9.846125
  C     -10.537843     -8.065224     10.732070
  C     -11.443538     -7.330611     11.498577
  C     -11.482265     -5.938592     11.363682
  C     -10.620540     -5.288562     10.474236
  C      -8.322572     -4.022261      8.964302
  C      -7.493343     -3.379857      8.037496
  C      -1.366321     -4.227097      7.527991
  C      -2.789980     -4.338627      6.982922
  C      -3.769548     -4.923814      8.044196
  C      -3.246735     -6.003232      9.007231
  C      -4.310460     -6.441774      9.973631
  C      -4.588224     -5.681512     11.103472
  C      -5.586858     -6.053678     11.994883
  C      -6.356805     -7.207360     11.793046
  C      -7.412515     -7.601722     12.749293
  C      -7.740010     -8.956237     12.967702
  C      -8.751910     -9.324856     13.855443
  C      -9.456962     -8.347265     14.552081
  C      -9.135328     -6.997893     14.352535
  C      -8.128283     -6.631045     13.461231
  C      -6.084056     -7.965844     10.653898
  C      -5.082208     -7.588485      9.764069
  H       0.491539     -3.311052      0.753568
  H      -0.145407     -1.895289     -0.110673
  H      -0.679255     -3.521319     -0.565149
  H      -1.220031     -2.031313      2.046452
  H      -3.597052     -2.214513      1.425094
  H      -3.169169     -2.832788     -0.145867
  H      -2.157190     -0.701187     -0.800349
  H      -2.139691     -0.148267      0.866677
  H      -4.179110      0.608084      1.971244
  H      -6.481380      1.458427      1.759572
  H      -7.959455      1.946423     -2.470408
  H     -10.306872      2.723814     -2.644164
  H     -11.830725      2.576988     -0.652947
  H     -10.976119      1.620621      1.505085
  H      -8.638943      0.809715      1.665223
  H      -6.616475      0.118199     -2.293843
  H      -4.301197     -0.701558     -2.083107
  H      -7.166227     -3.523809      1.754356
  H      -5.751133     -2.594324      1.195718
  H      -7.064677     -1.783257      2.072971
  H      -5.200406     -2.054377      3.599544
  H      -7.396630     -4.090157      4.213498
  H      -7.532440     -2.352725      4.455782
  H      -5.869231     -2.363568      6.233507
  H      -5.269330     -3.954425      5.725216
  H      -7.220609     -5.860236      5.744244
  H      -8.715761     -6.986869      7.354622
  H      -8.947129     -7.998355      9.282154
  H     -10.482109     -9.150800     10.846441
  H     -12.100816     -7.839540     12.208952
  H     -12.190646     -5.353131     11.953575
  H     -10.678646     -4.202509     10.359815
  H      -8.603669     -3.500705      9.881699
  H      -7.147304     -2.361902      8.238610
  H      -0.735625     -3.643554      6.849868
  H      -1.361710     -3.733593      8.502981
  H      -0.908106     -5.214547      7.657142
  H      -3.140141     -3.307715      6.814457
  H      -4.124456     -4.090012      8.659185
  H      -4.657601     -5.309020      7.532151
  H      -2.397731     -5.607033      9.566997
  H      -2.881776     -6.872095      8.460581
  H      -3.998326     -4.785417     11.296038
  H      -5.755974     -5.453765     12.881381
  H      -7.183286     -9.730605     12.445836
  H      -8.986253    -10.383626     14.009549
  H     -10.250327     -8.634651     15.245898
  H      -9.688660     -6.223286     14.878708
  H      -7.919894     -5.571283     13.283918
  H      -6.678082     -8.854613     10.450709
  H      -4.898596     -8.193139      8.883392
  N      -2.792653     -1.864622      4.441789
  H      -3.377796     -1.690597      5.266863
  H      -3.153406     -1.250035      3.705318
  H      -1.852501     -1.526827      4.671177
  N       0.349086     -4.005811      4.541371
  N      -0.756047     -4.087483      4.290432
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.175937116283
  N      -1.879689     -4.031597      1.997716
  C      -1.647101     -5.316731      1.363015
  C      -1.866282     -6.441746      2.379923
  N      -3.061234     -6.160041      3.215106
  C      -4.319497     -6.275560      2.419245
  C      -5.384879     -5.375490      3.020110
  N      -4.806944     -4.059481      3.280506
  Mo     -2.855700     -4.069259      3.813679
  N      -2.926072     -4.928671      5.693784
  C      -2.455516     -6.305356      5.634133
  C      -3.124775     -7.001084      4.448816
  H      -2.726675     -6.879310      6.535122
  H      -1.351813     -6.375083      5.546413
  H      -4.187306     -7.136648      4.684887
  H      -2.688848     -7.994490      4.248494
  H      -6.232720     -5.338359      2.312161
  H      -5.784531     -5.839575      3.950575
  H      -4.096722     -5.936860      1.398941
  H      -4.647475     -7.330888      2.374540
  H      -0.616025     -5.432947      0.976376
  H      -2.311186     -5.473227      0.479379
  H      -1.011588     -6.491517      3.066691
  H      -1.966641     -7.421819      1.868526
  C      -0.419899     -2.976720      0.234253
  C      -1.556832     -2.821862      1.251613
  C      -2.832744     -2.234086      0.619480
  C      -2.687238     -0.804559      0.069209
  C      -4.038847     -0.165791     -0.095162
  C      -4.651061      0.500308      0.992911
  C      -5.947837      1.001376      0.896944
  C      -6.689602      0.858228     -0.299009
  C      -8.076634      1.367455     -0.396353
  C      -8.559055      1.921712     -1.598121
  C      -9.869304      2.398728     -1.688379
  C     -10.729425      2.332988     -0.575737
  C     -10.264536      1.782816      0.624173
  C      -8.953925      1.306178      0.713926
  C      -6.069751      0.207105     -1.395274
  C      -4.771583     -0.294022     -1.292501
  C      -6.501315     -2.724196      1.977526
  C      -5.789445     -2.973721      3.317783
  C      -6.835080     -3.175731      4.432955
  C      -6.194993     -3.329919      5.815647
  C      -7.074629     -3.994546      6.837165
  C      -7.527717     -5.314895      6.643231
  C      -8.324599     -5.952212      7.583029
  C      -8.712503     -5.298182      8.766262
  C      -9.599226     -5.963255      9.747397
  C      -9.570872     -7.364677      9.936996
  C     -10.436531     -7.986856     10.846608
  C     -11.351331     -7.222579     11.591467
  C     -11.385619     -5.829980     11.419365
  C     -10.520323     -5.208877     10.509568
  C      -8.250389     -3.984320      8.965295
  C      -7.451539     -3.348497      8.019138
  C      -1.434012     -4.078817      7.592361
  C      -2.856024     -4.250068      6.999848
  C      -3.844425     -4.843927      8.051952
  C      -3.284008     -5.870239      9.056243
  C      -4.363257     -6.350149      9.998927
  C      -4.762601     -5.579348     11.121197
  C      -5.770961     -6.018967     11.982927
  C      -6.422393     -7.253320     11.764069
  C      -7.456363     -7.738387     12.707157
  C      -7.607520     -9.109776     12.956660
  C      -8.570019     -9.569033     13.853588
  C      -9.406778     -8.665723     14.526484
  C      -9.271335     -7.301130     14.288335
  C      -8.309143     -6.842763     13.390321
  C      -6.035408     -8.012418     10.630460
  C      -5.031036     -7.565884      9.767193
  H       0.476439     -3.398852      0.707046
  H      -0.146241     -1.997166     -0.185307
  H      -0.713435     -3.632509     -0.604947
  H      -1.208683     -2.068269      1.995347
  H      -3.603926     -2.238242      1.411005
  H      -3.212627     -2.911256     -0.174273
  H      -2.143646     -0.812667     -0.892905
  H      -2.078903     -0.203654      0.779821
  H      -4.093775      0.630228      1.931213
  H      -6.388727      1.533620      1.754838
  H      -7.888448      2.001679     -2.463390
  H     -10.219016      2.833976     -2.627399
  H     -11.753967      2.705284     -0.646785
  H     -10.930503      1.715168      1.493526
  H      -8.608950      0.851979      1.645391
  H      -6.625815      0.068484     -2.330658
  H      -4.320963     -0.812195     -2.153484
  H      -7.195069     -3.540739      1.728869
  H      -5.779299     -2.621715      1.157092
  H      -7.090868     -1.796395      2.024516
  H      -5.224801     -2.055240      3.554267
  H      -7.420676     -4.079825      4.198366
  H      -7.552952     -2.339130      4.425980
  H      -5.872880     -2.343226      6.191744
  H      -5.282458     -3.935061      5.678847
  H      -7.252092     -5.851528      5.731773
  H      -8.682744     -6.967191      7.385281
  H      -8.836717     -7.970795      9.389570
  H     -10.382542     -9.072912     10.992714
  H     -12.020969     -7.708794     12.311618
  H     -12.097887     -5.222213     11.992404
  H     -10.580821     -4.123515     10.361883
  H      -8.505131     -3.456545      9.884983
  H      -7.100262     -2.327693      8.207612
  H      -0.791608     -3.491132      6.919659
  H      -1.482300     -3.554839      8.576848
  H      -0.937172     -5.050033      7.755449
  H      -3.241934     -3.232321      6.801632
  H      -4.266228     -4.005767      8.651652
  H      -4.704390     -5.284159      7.512762
  H      -2.465976     -5.403377      9.646004
  H      -2.839472     -6.743027      8.530842
  H      -4.256727     -4.627245     11.331042
  H      -6.029638     -5.415411     12.867836
  H      -6.940292     -9.825113     12.460207
  H      -8.660849    -10.637694     14.036919
  H     -10.160494     -9.025327     15.227704
  H      -9.931116     -6.586019     14.793983
  H      -8.238203     -5.776773     13.187409
  H      -6.541964     -8.960793     10.412911
  H      -4.751067     -8.179379      8.891515
  N      -2.814113     -1.841057      4.379606
  H      -3.397384     -1.643514      5.197131
  H      -3.170620     -1.243751      3.627215
  H      -1.874422     -1.503323      4.602833
  N       0.308998     -4.001545      4.532440
  N      -0.793752     -4.075567      4.279126
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.178958782602
  N      -1.862422     -4.021905      1.991882
  C      -1.628495     -5.294544      1.339877
  C      -1.844176     -6.432460      2.339217
  N      -3.036367     -6.162808      3.184250
  C      -4.298215     -6.264284      2.393707
  C      -5.360858     -5.372896      3.013020
  N      -4.782437     -4.061038      3.286139
  Mo     -2.829055     -4.082050      3.810715
  N      -2.896410     -4.969462      5.674333
  C      -2.425588     -6.344200      5.594720
  C      -3.096064     -7.022915      4.404199
  H      -2.690475     -6.932047      6.491796
  H      -1.320913     -6.410554      5.497001
  H      -4.158849     -7.165017      4.643354
  H      -2.657729     -8.011904      4.186676
  H      -6.214044     -5.326676      2.311290
  H      -5.753620     -5.848789      3.940109
  H      -4.079500     -5.910234      1.378336
  H      -4.626708     -7.317163      2.334379
  H      -0.596633     -5.404943      0.948741
  H      -2.294851     -5.437084      0.457581
  H      -0.985348     -6.495228      3.018891
  H      -1.947520     -7.400811      1.814047
  C      -0.409225     -2.938546      0.233861
  C      -1.543555     -2.801052      1.262065
  C      -2.825664     -2.201594      0.643622
  C      -2.692120     -0.763079      0.119734
  C      -4.048934     -0.129510     -0.038526
  C      -4.673756      0.502517      1.048332
  C      -5.976805      0.987675      0.953430
  C      -6.710710      0.862237     -0.239906
  C      -8.104192      1.347363     -0.340353
  C      -8.594389      1.899634     -1.539413
  C      -9.908922      2.346263     -1.640360
  C     -10.765659      2.250331     -0.543251
  C     -10.293200      1.705040      0.656112
  C      -8.977884      1.258669      0.756736
  C      -6.077494      0.248059     -1.334232
  C      -4.773960     -0.238172     -1.233050
  C      -6.462292     -2.718507      1.976332
  C      -5.764260     -2.973008      3.324133
  C      -6.827204     -3.177506      4.426162
  C      -6.214365     -3.329901      5.825506
  C      -7.121463     -3.990881      6.832962
  C      -7.551059     -5.311632      6.633285
  C      -8.371905     -5.953393      7.554816
  C      -8.805484     -5.304422      8.727637
  C      -9.689287     -5.992832      9.689989
  C      -9.614833     -7.383408      9.860033
  C     -10.451074     -8.040721     10.753980
  C     -11.385473     -7.323487     11.503792
  C     -11.473572     -5.941673     11.347945
  C     -10.636565     -5.284306     10.451969
  C      -8.369561     -3.987093      8.934858
  C      -7.547100     -3.346142      8.004493
  C      -1.392711     -4.173177      7.551606
  C      -2.814600     -4.312873      6.982223
  C      -3.801137     -4.900824      8.037729
  C      -3.261355     -5.953203      9.025198
  C      -4.332031     -6.400128      9.987101
  C      -4.661723     -5.623002     11.109857
  C      -5.666617     -6.013856     11.991194
  C      -6.385570     -7.205854     11.791028
  C      -7.430342     -7.631085     12.747048
  C      -7.660791     -8.991646     13.007174
  C      -8.642380     -9.391861     13.910758
  C      -9.417597     -8.439652     14.579649
  C      -9.200621     -7.084862     14.332226
  C      -8.220533     -6.685989     13.427354
  C      -6.062513     -7.977764     10.659753
  C      -5.060544     -7.578596      9.776365
  H       0.496789     -3.366647      0.694692
  H      -0.143684     -1.952474     -0.174242
  H      -0.705186     -3.579115     -0.613783
  H      -1.194632     -2.062672      2.016835
  H      -3.595506     -2.222090      1.435376
  H      -3.202960     -2.861782     -0.160046
  H      -2.147369     -0.748310     -0.838268
  H      -2.092968     -0.177578      0.841124
  H      -4.121707      0.616304      1.986094
  H      -6.429489      1.489211      1.810448
  H      -7.926852      1.999219     -2.396983
  H     -10.264568      2.778180     -2.579979
  H     -11.794524      2.598229     -0.623150
  H     -10.956609      1.616490      1.516762
  H      -8.626387      0.807628      1.688965
  H      -6.628519      0.123067     -2.269190
  H      -4.313406     -0.730040     -2.094445
  H      -7.152051     -3.535323      1.715629
  H      -5.730907     -2.610613      1.164014
  H      -7.054885     -1.791626      2.021632
  H      -5.201295     -2.055105      3.569460
  H      -7.408031     -4.081736      4.180440
  H      -7.548305     -2.342504      4.407584
  H      -5.899934     -2.342825      6.203802
  H      -5.296514     -3.938583      5.711588
  H      -7.231201     -5.846581      5.733490
  H      -8.703241     -6.971972      7.353990
  H      -8.864434     -7.951518      9.308583
  H     -10.356521     -9.117140     10.885219
  H     -12.029116     -7.837614     12.215167
  H     -12.203401     -5.370785     11.925181
  H     -10.734753     -4.208171     10.319838
  H      -8.656527     -3.462103      9.849645
  H      -7.214308     -2.323952      8.198357
  H      -0.757439     -3.587386      6.876090
  H      -1.413150     -3.666229      8.530411
  H      -0.915557     -5.153123      7.697034
  H      -3.181240     -3.287972      6.797364
  H      -4.189403     -4.063373      8.643854
  H      -4.675634     -5.312024      7.510813
  H      -2.422878     -5.522616      9.595716
  H      -2.862311     -6.830276      8.492392
  H      -4.106217     -4.701342     11.303430
  H      -5.873597     -5.403601     12.873642
  H      -7.044095     -9.745255     12.511577
  H      -8.797022    -10.453932     14.101068
  H     -10.187045     -8.752598     15.285782
  H      -9.811508     -6.331320     14.834827
  H      -8.088701     -5.625826     13.215503
  H      -6.618468     -8.895448     10.458479
  H      -4.835624     -8.196517      8.901209
  N      -2.784808     -1.864154      4.406176
  H      -3.369851     -1.677238      5.226755
  H      -3.138748     -1.255317      3.662211
  H      -1.844081     -1.531463      4.635224
  N       0.337473     -4.019657      4.525598
  N      -0.766754     -4.098704      4.274344
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.176917542940
  N      -1.879865     -3.993457      2.006923
  C      -1.622243     -5.267666      1.362718
  C      -1.828325     -6.408782      2.364061
  N      -3.025452     -6.150336      3.204168
  C      -4.286439     -6.268721      2.413739
  C      -5.357929     -5.388635      3.033351
  N      -4.794798     -4.066489      3.294042
  Mo     -2.843060     -4.063656      3.821758
  N      -2.913696     -4.943218      5.689972
  C      -2.418074     -6.312603      5.616988
  C      -3.075970     -7.009249      4.426453
  H      -2.672401     -6.901787      6.517060
  H      -1.309450     -6.360332      5.520912
  H      -4.138973     -7.167846      4.661696
  H      -2.619517     -7.993917      4.214056
  H      -6.217293     -5.358050      2.336913
  H      -5.736764     -5.865592      3.966584
  H      -4.073974     -5.912335      1.397647
  H      -4.602100     -7.326823      2.357203
  H      -0.587153     -5.364562      0.981290
  H      -2.280000     -5.423056      0.474912
  H      -0.970073     -6.459182      3.048273
  H      -1.919197     -7.381771      1.842370
  C      -0.407670     -2.882177      0.310881
  C      -1.563656     -2.765910      1.284184
  C      -2.822275     -2.197570      0.622223
  C      -2.704793     -0.759892      0.078116
  C      -4.065130     -0.153055     -0.103183
  C      -4.690714      0.497364      0.967215
  C      -5.991900      0.972744      0.860707
  C      -6.723942      0.819434     -0.330885
  C      -8.106238      1.330777     -0.438704
  C      -8.575809      1.913048     -1.617348
  C      -9.877898      2.425870     -1.696329
  C     -10.740667      2.362786     -0.602688
  C     -10.290336      1.776811      0.568313
  C      -8.987872      1.267072      0.648733
  C      -6.093033      0.177586     -1.410758
  C      -4.791215     -0.300541     -1.296822
  C      -6.514755     -2.759752      2.008096
  C      -5.793105     -2.996952      3.343505
  C      -6.828345     -3.211860      4.463188
  C      -6.181369     -3.375741      5.840612
  C      -7.064174     -4.036835      6.859425
  C      -7.536297     -5.348469      6.653866
  C      -8.357609     -5.983129      7.582031
  C      -8.735723     -5.338099      8.771479
  C      -9.642610     -6.005597      9.739397
  C      -9.664987     -7.412454      9.878988
  C     -10.537491     -8.045175     10.772590
  C     -11.408240     -7.286833     11.554837
  C     -11.397772     -5.888346     11.431450
  C     -10.526680     -5.255977     10.534479
  C      -8.240331     -4.035008      8.986828
  C      -7.429847     -3.398759      8.046678
  C      -1.428235     -4.127423      7.553902
  C      -2.847369     -4.284433      6.996630
  C      -3.821495     -4.890434      8.049712
  C      -3.281829     -5.960460      9.010467
  C      -4.345751     -6.416635      9.971913
  C      -4.628213     -5.675396     11.117454
  C      -5.623001     -6.072624     12.004146
  C      -6.382268     -7.233589     11.781746
  C      -7.426308     -7.663169     12.736447
  C      -7.708608     -9.029008     12.947414
  C      -8.700169     -9.434395     13.842563
  C      -9.430374     -8.482699     14.553194
  C      -9.159367     -7.122043     14.355889
  C      -8.171529     -6.718286     13.457678
  C      -6.105288     -7.971325     10.627057
  C      -5.108918     -7.568350      9.741665
  H       0.477617     -3.286811      0.804128
  H      -0.152665     -1.890653     -0.090482
  H      -0.653958     -3.533253     -0.527677
  H      -1.255926     -2.018407      2.034470
  H      -3.603459     -2.225165      1.379879
  H      -3.158480     -2.875032     -0.169213
  H      -2.153313     -0.742151     -0.868708
  H      -2.127813     -0.157567      0.794213
  H      -4.136756      0.645697      1.903877
  H      -6.438805      1.503658      1.707277
  H      -7.902214      1.999346     -2.464507
  H     -10.215346      2.890687     -2.612651
  H     -11.759721      2.769281     -0.661186
  H     -10.958896      1.712751      1.426801
  H      -8.655825      0.793661      1.563599
  H      -6.640776      0.030864     -2.344397
  H      -4.331245     -0.809038     -2.146870
  H      -7.193089     -3.590437      1.760019
  H      -5.798811     -2.641210      1.186088
  H      -7.121522     -1.844162      2.060463
  H      -5.241585     -2.068538      3.578268
  H      -7.413651     -4.114459      4.223500
  H      -7.546045     -2.376628      4.469728
  H      -5.850589     -2.393354      6.219982
  H      -5.275104     -3.986003      5.696591
  H      -7.261328     -5.878877      5.741148
  H      -8.736580     -6.990145      7.372539
  H      -8.969048     -8.015467      9.298211
  H     -10.521690     -9.136940     10.876236
  H     -12.081412     -7.782600     12.264217
  H     -12.077667     -5.284518     12.033578
  H     -10.550039     -4.164214     10.427150
  H      -8.485124     -3.513968      9.911331
  H      -7.061127     -2.385164      8.245179
  H      -0.809612     -3.533057      6.876387
  H      -1.444897     -3.623297      8.527728
  H      -0.938628     -5.101428      7.689723
  H      -3.228560     -3.264304      6.818696
  H      -4.201433     -4.065127      8.667044
  H      -4.696427     -5.296520      7.526247
  H      -2.435850     -5.550856      9.573928
  H      -2.903896     -6.825217      8.459907
  H      -4.042792     -4.777425     11.326989
  H      -5.793384     -5.490971     12.904387
  H      -7.129697     -9.782548     12.416220
  H      -8.897827    -10.501577     13.991970
  H     -10.208002     -8.798780     15.253062
  H      -9.734803     -6.368097     14.891356
  H      -7.999351     -5.650851     13.284278
  H      -6.690323     -8.865750     10.410323
  H      -4.921294     -8.157602      8.848919
  N      -2.825605     -1.838525      4.406768
  H      -3.420265     -1.653487      5.221337
  H      -3.179794     -1.235142      3.656716
  H      -1.888530     -1.494969      4.644345
  N       0.320480     -3.976596      4.551474
  N      -0.782534     -4.068441      4.293888
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.179492750670
  N      -1.877324     -4.008258      1.992391
  C      -1.635200     -5.282021      1.343786
  C      -1.842297     -6.421988      2.345778
  N      -3.030708     -6.157741      3.198854
  C      -4.298564     -6.269248      2.417673
  C      -5.360576     -5.383057      3.045486
  N      -4.788078     -4.063788      3.300092
  Mo     -2.831761     -4.072156      3.816740
  N      -2.894957     -4.956310      5.682595
  C      -2.407572     -6.325929      5.607296
  C      -3.075906     -7.016696      4.421573
  H      -2.659352     -6.913543      6.508319
  H      -1.302261     -6.379487      5.504488
  H      -4.136457     -7.169990      4.664737
  H      -2.627149     -8.001915      4.205158
  H      -6.225326     -5.350002      2.355795
  H      -5.734619     -5.856198      3.983089
  H      -4.090290     -5.914045      1.399582
  H      -4.621502     -7.324862      2.362532
  H      -0.602760     -5.385047      0.952604
  H      -2.301022     -5.431485      0.460998
  H      -0.978715     -6.482667      3.021460
  H      -1.946777     -7.391067      1.820892
  C      -0.410195     -2.921940      0.255056
  C      -1.552309     -2.786304      1.266104
  C      -2.825331     -2.195135      0.630458
  C      -2.694041     -0.757883      0.095606
  C      -4.051372     -0.132603     -0.072698
  C      -4.676374      0.513022      1.003283
  C      -5.976622      0.996507      0.901344
  C      -6.708425      0.854198     -0.289647
  C      -8.099713      1.344255     -0.392689
  C      -8.590707      1.894904     -1.591366
  C      -9.904431      2.355973     -1.683658
  C     -10.758745      2.277566     -0.578773
  C     -10.285683      1.732189      0.618520
  C      -8.972066      1.270845      0.709921
  C      -6.076115      0.222996     -1.374112
  C      -4.774616     -0.259952     -1.265402
  C      -6.487272     -2.748124      1.997383
  C      -5.778169     -2.985487      3.340805
  C      -6.828517     -3.190163      4.451809
  C      -6.201533     -3.340074      5.842484
  C      -7.098011     -3.994097      6.858304
  C      -7.540651     -5.312324      6.664805
  C      -8.356494     -5.946709      7.594635
  C      -8.768413     -5.292134      8.770956
  C      -9.663185     -5.965132      9.739950
  C      -9.624400     -7.361644      9.910292
  C     -10.480259     -8.003479     10.805236
  C     -11.397470     -7.264556     11.556631
  C     -11.447887     -5.876075     11.402889
  C     -10.591490     -5.234291     10.505772
  C      -8.313739     -3.978344      8.972297
  C      -7.499951     -3.344563      8.032635
  C      -1.411287     -4.141240      7.556017
  C      -2.829724     -4.298666      6.989849
  C      -3.810211     -4.901017      8.040922
  C      -3.265042     -5.955799      9.020440
  C      -4.335938     -6.413682      9.976662
  C      -4.657608     -5.655421     11.110406
  C      -5.662787     -6.056443     11.986931
  C      -6.389462     -7.240516     11.768665
  C      -7.437416     -7.678328     12.716561
  C      -7.670379     -9.044113     12.960951
  C      -8.657192     -9.456900     13.857134
  C      -9.433097     -8.512662     14.534257
  C      -9.213933     -7.152555     14.300935
  C      -8.229784     -6.741383     13.402633
  C      -6.072602     -7.994795     10.627134
  C      -5.069958     -7.585693      9.749263
  H       0.488808     -3.340875      0.728024
  H      -0.145812     -1.936148     -0.154139
  H      -0.691736     -3.570308     -0.588662
  H      -1.214266     -2.045343      2.020722
  H      -3.600002     -2.214327      1.410361
  H      -3.189456     -2.863119     -0.168209
  H      -2.147484     -0.746414     -0.859805
  H      -2.100226     -0.164480      0.813350
  H      -4.126754      0.641990      1.939096
  H      -6.428080      1.511459      1.750834
  H      -7.924770      1.984802     -2.452680
  H     -10.261007      2.787997     -2.621884
  H     -11.786700      2.638879     -0.650498
  H     -10.947130      1.656022      1.484499
  H      -8.621313      0.822794      1.642311
  H      -6.623848      0.085336     -2.307200
  H      -4.313876     -0.761677     -2.118723
  H      -7.167697     -3.575630      1.745462
  H      -5.762598     -2.635762      1.180729
  H      -7.090372     -1.829353      2.041899
  H      -5.221940     -2.060461      3.576085
  H      -7.410770     -4.094949      4.212769
  H      -7.548456     -2.355221      4.440771
  H      -5.880944     -2.353516      6.216214
  H      -5.288960     -3.949287      5.718784
  H      -7.240386     -5.849975      5.761795
  H      -8.704334     -6.962027      7.396533
  H      -8.890759     -7.947950      9.354841
  H     -10.415841     -9.086061     10.933916
  H     -12.060002     -7.767341     12.265333
  H     -12.164375     -5.287699     11.981169
  H     -10.661890     -4.152088     10.374116
  H      -8.585573     -3.448741      9.887925
  H      -7.157271     -2.324215      8.221252
  H      -0.786708     -3.547184      6.880104
  H      -1.434079     -3.636873      8.532848
  H      -0.921481     -5.115178      7.695173
  H      -3.210876     -3.278970      6.807951
  H      -4.205855     -4.071205      8.649962
  H      -4.678995     -5.318396      7.510394
  H      -2.428153     -5.528027      9.592390
  H      -2.866565     -6.825507      8.480557
  H      -4.096496     -4.740086     11.317242
  H      -5.865225     -5.460486     12.878049
  H      -7.053602     -9.790870     12.457936
  H      -8.814512    -10.523247     14.034746
  H     -10.206498     -8.834694     15.235167
  H      -9.825941     -6.405374     14.809304
  H      -8.095592     -5.676705     13.201996
  H      -6.632383     -8.907436     10.413861
  H      -4.850781     -8.189054      8.865546
  N      -2.796284     -1.849843      4.401913
  H      -3.386715     -1.660380      5.218027
  H      -3.146466     -1.244056      3.653018
  H      -1.856984     -1.515244      4.636801
  N       0.330473     -3.999101      4.529359
  N      -0.773642     -4.085489      4.277701
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.178672568250
  N      -1.848892     -4.001457      1.979783
  C      -1.599907     -5.263593      1.317525
  C      -1.810525     -6.413161      2.298007
  N      -3.000900     -6.158509      3.148946
  C      -4.263454     -6.258747      2.363078
  C      -5.328728     -5.380233      2.996430
  N      -4.760523     -4.065705      3.266894
  Mo     -2.808953     -4.082592      3.792647
  N      -2.885439     -4.987719      5.648368
  C      -2.391263     -6.353265      5.557005
  C      -3.048887     -7.031882      4.358802
  H      -2.646343     -6.952584      6.448663
  H      -1.285228     -6.400248      5.457977
  H      -4.109928     -7.192886      4.595449
  H      -2.594120     -8.010816      4.130413
  H      -6.189432     -5.340102      2.306893
  H      -5.703579     -5.862503      3.925022
  H      -4.050463     -5.890606      1.353925
  H      -4.583716     -7.311583      2.291389
  H      -0.566553     -5.363075      0.931975
  H      -2.258220     -5.400156      0.433490
  H      -0.951761     -6.487368      2.971691
  H      -1.912950     -7.371502      1.759337
  C      -0.374917     -2.888477      0.269965
  C      -1.522802     -2.770062      1.275044
  C      -2.796570     -2.170855      0.644438
  C      -2.677328     -0.726414      0.134051
  C      -4.042142     -0.106271     -0.023515
  C      -4.665290      0.528464      1.062662
  C      -5.977917      0.994597      0.973454
  C      -6.723526      0.845781     -0.215269
  C      -8.124442      1.315054     -0.311148
  C      -8.627578      1.860301     -1.510411
  C      -9.947872      2.289269     -1.609515
  C     -10.797719      2.182342     -0.511213
  C     -10.312914      1.643587      0.688311
  C      -8.992010      1.215417      0.787424
  C      -6.092246      0.229186     -1.309632
  C      -4.778825     -0.237318     -1.213875
  C      -6.442564     -2.728858      1.960035
  C      -5.747257     -2.984632      3.307834
  C      -6.807983     -3.191926      4.410874
  C      -6.186971     -3.374270      5.802933
  C      -7.107829     -4.016436      6.813587
  C      -7.598679     -5.323967      6.610171
  C      -8.430886     -5.947653      7.538508
  C      -8.810101     -5.294369      8.723479
  C      -9.698197     -5.961853      9.699571
  C      -9.679685     -7.361078      9.858628
  C     -10.520827     -7.995813     10.767363
  C     -11.402424     -7.246658     11.544290
  C     -11.432541     -5.855797     11.401574
  C     -10.591648     -5.221176     10.490445
  C      -8.313363     -3.991627      8.932490
  C      -7.483564     -3.367640      7.994350
  C      -1.429976     -4.174183      7.570013
  C      -2.844496     -4.338369      6.966706
  C      -3.846973     -4.943809      8.002647
  C      -3.307594     -5.988559      9.002168
  C      -4.379091     -6.421448      9.967910
  C      -4.694939     -5.640490     11.089904
  C      -5.695435     -6.021806     11.977152
  C      -6.422584     -7.207677     11.782733
  C      -7.455433     -7.627975     12.749155
  C      -7.669589     -8.986280     13.029905
  C      -8.630736     -9.380796     13.953820
  C      -9.400655     -8.425142     14.621324
  C      -9.202022     -7.072565     14.350015
  C      -8.242535     -6.679441     13.424854
  C      -6.116736     -7.981206     10.650760
  C      -5.118538     -7.592017      9.761517
  H       0.524616     -3.313112      0.739834
  H      -0.116118     -1.896830     -0.122484
  H      -0.646546     -3.522947     -0.582743
  H      -1.193914     -2.041801      2.041066
  H      -3.574003     -2.205179      1.420365
  H      -3.152723     -2.825429     -0.164808
  H      -2.130946     -0.696470     -0.818726
  H      -2.090452     -0.144509      0.860416
  H      -4.103748      0.661972      1.996866
  H      -6.427653      1.500722      1.830694
  H      -7.965734      1.968122     -2.369253
  H     -10.313190      2.716192     -2.548943
  H     -11.830835      2.515938     -0.589994
  H     -10.970827      1.545871      1.549680
  H      -8.631260      0.768690      1.719301
  H      -6.652497      0.084754     -2.241068
  H      -4.321513     -0.734345     -2.075558
  H      -7.123989     -3.550185      1.691886
  H      -5.708107     -2.609728      1.151554
  H      -7.043018     -1.808869      2.008809
  H      -5.186520     -2.066132      3.555724
  H      -7.405392     -4.084993      4.156574
  H      -7.514509     -2.344894      4.407687
  H      -5.835936     -2.397668      6.184201
  H      -5.287885     -4.010517      5.676640
  H      -7.319291     -5.862851      5.702059
  H      -8.810650     -6.954952      7.335040
  H      -8.967493     -7.954974      9.287002
  H     -10.469298     -9.079986     10.889083
  H     -12.050240     -7.742813     12.265438
  H     -12.119499     -5.259698     12.001045
  H     -10.644527     -4.136363     10.370035
  H      -8.556266     -3.466435      9.855488
  H      -7.100884     -2.357150      8.191566
  H      -0.785348     -3.571209      6.907552
  H      -1.480482     -3.673678      8.560052
  H      -0.934717     -5.146008      7.716126
  H      -3.227296     -3.319370      6.780377
  H      -4.261482     -4.112484      8.604846
  H      -4.706766     -5.367514      7.454314
  H      -2.469590     -5.555154      9.569543
  H      -2.909243     -6.872409      8.478082
  H      -4.130362     -4.725014     11.279566
  H      -5.891363     -5.410585     12.860168
  H      -7.054138     -9.740995     12.536284
  H      -8.771352    -10.440784     14.162175
  H     -10.152408     -8.732874     15.344889
  H      -9.810402     -6.317136     14.850786
  H      -8.122742     -5.621772     13.195697
  H      -6.680781     -8.893663     10.455127
  H      -4.904591     -8.212071      8.886482
  N      -2.780845     -1.869668      4.403332
  H      -3.382300     -1.687160      5.213719
  H      -3.118597     -1.255671      3.658437
  H      -1.844849     -1.541206      4.653653
  N       0.345146     -4.016964      4.517387
  N      -0.757898     -4.101196      4.262280
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.179606013943
  N      -1.875489     -4.004433      1.985988
  C      -1.635040     -5.272572      1.328508
  C      -1.837958     -6.418520      2.322196
  N      -3.020062     -6.158773      3.184963
  C      -4.292099     -6.264113      2.411217
  C      -5.350316     -5.382220      3.051930
  N      -4.778601     -4.064445      3.307308
  Mo     -2.818951     -4.076863      3.814720
  N      -2.878067     -4.974477      5.673409
  C      -2.386306     -6.340470      5.588671
  C      -3.056348     -7.025824      4.401786
  H      -2.630894     -6.933856      6.487754
  H      -1.281939     -6.388779      5.479651
  H      -4.114559     -7.185220      4.649559
  H      -2.604467     -8.006516      4.175705
  H      -6.220692     -5.348253      2.372075
  H      -5.713283     -5.859144      3.989898
  H      -4.089480     -5.900427      1.395942
  H      -4.614435     -7.318445      2.348418
  H      -0.604157     -5.372642      0.932580
  H      -2.303810     -5.416571      0.448223
  H      -0.970580     -6.489369      2.990442
  H      -1.949372     -7.381615      1.789031
  C      -0.403119     -2.904150      0.256491
  C      -1.547935     -2.777651      1.268461
  C      -2.823574     -2.183699      0.635425
  C      -2.695398     -0.744294      0.109586
  C      -4.054371     -0.124821     -0.060001
  C      -4.679993      0.522403      1.015843
  C      -5.984786      0.995773      0.915002
  C      -6.719150      0.842588     -0.274967
  C      -8.108155      1.333385     -0.380354
  C      -8.590444      1.879708     -1.579149
  C      -9.899472      2.347165     -1.675246
  C     -10.757559      2.279278     -0.573242
  C     -10.293484      1.734983      0.623057
  C      -8.983944      1.267047      0.718223
  C      -6.086365      0.210213     -1.359257
  C      -4.781041     -0.264121     -1.251762
  C      -6.461432     -2.729621      1.998685
  C      -5.765434     -2.982878      3.347080
  C      -6.826536     -3.191877      4.449464
  C      -6.209833     -3.359486      5.845393
  C      -7.125104     -4.006293      6.854806
  C      -7.575303     -5.322620      6.661127
  C      -8.404969     -5.950985      7.586690
  C      -8.826010     -5.292083      8.758119
  C      -9.721201     -5.962735      9.726942
  C      -9.667242     -7.355112      9.910893
  C     -10.516694     -7.993923     10.810661
  C     -11.443350     -7.255856     11.552601
  C     -11.509882     -5.871885     11.384458
  C     -10.659680     -5.233107     10.482989
  C      -8.368801     -3.979488      8.958674
  C      -7.537649     -3.352181      8.024276
  C      -1.402650     -4.159694      7.556024
  C      -2.818432     -4.322165      6.981828
  C      -3.799800     -4.929561      8.028185
  C      -3.247741     -5.974876      9.015214
  C      -4.314421     -6.425951      9.977360
  C      -4.642695     -5.654844     11.104424
  C      -5.650250     -6.047932     11.981586
  C      -6.370913     -7.236705     11.771524
  C      -7.418337     -7.665556     12.722250
  C      -7.634347     -9.026801     12.993812
  C      -8.615585     -9.429992     13.898081
  C      -9.403473     -8.480264     14.554589
  C      -9.201771     -7.124590     14.292725
  C      -8.222426     -6.722814     13.387087
  C      -6.048847     -8.002887     10.636821
  C      -5.044630     -7.601405      9.757290
  H       0.500100     -3.321784      0.728067
  H      -0.144159     -1.915080     -0.149244
  H      -0.681057     -3.548597     -0.590827
  H      -1.211480     -2.042969      2.029429
  H      -3.600248     -2.208794      1.416132
  H      -3.186396     -2.846925     -0.168955
  H      -2.146197     -0.726098     -0.842067
  H      -2.108016     -0.153252      0.831471
  H      -4.125756      0.662782      1.950892
  H      -6.435565      1.515515      1.763978
  H      -7.920950      1.962194     -2.437453
  H     -10.248449      2.777984     -2.611854
  H     -11.781663      2.647325     -0.647298
  H     -10.958286      1.668318      1.488164
  H      -8.638818      0.819841      1.649953
  H      -6.637335      0.064590     -2.291640
  H      -4.320760     -0.769701     -2.105196
  H      -7.139493     -3.553550      1.730379
  H      -5.726818     -2.608447      1.190844
  H      -7.065780     -1.811234      2.046089
  H      -5.206182     -2.062913      3.593223
  H      -7.414847     -4.090841      4.198306
  H      -7.540919     -2.351631      4.439977
  H      -5.875341     -2.378368      6.224377
  H      -5.303025     -3.982613      5.726448
  H      -7.264803     -5.865043      5.763116
  H      -8.752824     -6.966043      7.390059
  H      -8.921532     -7.939527      9.366390
  H     -10.436988     -9.072010     10.952922
  H     -12.098192     -7.754992     12.266768
  H     -12.232924     -5.284405     11.956089
  H     -10.741232     -4.154687     10.341353
  H      -8.645806     -3.447913      9.872195
  H      -7.188738     -2.333426      8.213827
  H      -0.776498     -3.560855      6.883158
  H      -1.433326     -3.657770      8.536624
  H      -0.907971     -5.132054      7.695976
  H      -3.203006     -3.303475      6.799279
  H      -4.207184     -4.100516      8.633179
  H      -4.661795     -5.355626      7.492978
  H      -2.411174     -5.538063      9.582291
  H      -2.846032     -6.850665      8.482116
  H      -4.086188     -4.735095     11.304321
  H      -5.859939     -5.442006     12.867065
  H      -7.006688     -9.776746     12.507294
  H      -8.758500    -10.492299     14.099086
  H     -10.171463     -8.794685     15.262532
  H      -9.824277     -6.373902     14.784321
  H      -8.101288     -5.663056     13.162680
  H      -6.607073     -8.918007     10.429849
  H      -4.820972     -8.213585      8.877820
  N      -2.783045     -1.859410      4.409063
  H      -3.379760     -1.670721      5.220927
  H      -3.123378     -1.249164      3.660072
  H      -1.844409     -1.531256      4.653119
  N       0.335689     -4.010373      4.517906
  N      -0.769079     -4.094831      4.269238
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.178865748899
  N      -1.903268     -4.006128      1.980509
  C      -1.663897     -5.284404      1.334908
  C      -1.860847     -6.423620      2.345345
  N      -3.038953     -6.157337      3.211287
  C      -4.316583     -6.277120      2.444965
  C      -5.371442     -5.391058      3.084490
  N      -4.800800     -4.064962      3.314807
  Mo     -2.837848     -4.064226      3.815731
  N      -2.894539     -4.943290      5.686032
  C      -2.396670     -6.308927      5.618253
  C      -3.067178     -7.012199      4.439287
  H      -2.635448     -6.892054      6.525409
  H      -1.291543     -6.354182      5.509930
  H      -4.124231     -7.173764      4.690178
  H      -2.610982     -7.994908      4.224027
  H      -6.251455     -5.371862      2.412683
  H      -5.721470     -5.857587      4.035880
  H      -4.122921     -5.923391      1.421734
  H      -4.637420     -7.335691      2.397226
  H      -0.634334     -5.384878      0.936774
  H      -2.335805     -5.442192      0.454559
  H      -0.988973     -6.483669      3.014261
  H      -1.974626     -7.396596      1.822827
  C      -0.415279     -2.937009      0.251758
  C      -1.560117     -2.788391      1.256771
  C      -2.821369     -2.186565      0.615361
  C      -2.666624     -0.753680      0.079359
  C      -4.019034     -0.113621     -0.083987
  C      -4.642902      0.531914      0.993641
  C      -5.945452      1.014892      0.896729
  C      -6.677649      0.879637     -0.290760
  C      -8.081076      1.347588     -0.384089
  C      -8.598700      1.904163     -1.576354
  C      -9.927645      2.333066     -1.660236
  C     -10.769903      2.212242     -0.556784
  C     -10.270114      1.661726      0.634745
  C      -8.941785      1.234981      0.719137
  C      -6.043073      0.257290     -1.377609
  C      -4.741303     -0.231323     -1.273744
  C      -6.511138     -2.763307      2.011950
  C      -5.794951     -2.990127      3.352982
  C      -6.836804     -3.194923      4.469398
  C      -6.198052     -3.343081      5.851304
  C      -7.079350     -3.997124      6.869862
  C      -7.522127     -5.313031      6.674786
  C      -8.328152     -5.947551      7.605706
  C      -8.727509     -5.295276      8.785090
  C      -9.627237     -5.963253      9.751988
  C      -9.620604     -7.363378      9.906469
  C     -10.494481     -8.000782     10.791174
  C     -11.396908     -7.253253     11.548098
  C     -11.412536     -5.860752     11.412174
  C     -10.539185     -5.223837     10.524704
  C      -8.267088     -3.984871      8.988733
  C      -7.468033     -3.349812      8.046729
  C      -1.424841     -4.113791      7.555061
  C      -2.839769     -4.281339      6.989276
  C      -3.816783     -4.891557      8.037195
  C      -3.269623     -5.945933      9.015143
  C      -4.341957     -6.406117      9.969864
  C      -4.658918     -5.656667     11.109914
  C      -5.668048     -6.059847     11.981938
  C      -6.402770     -7.237112     11.751361
  C      -7.454405     -7.678580     12.694305
  C      -7.691267     -9.046919     12.931848
  C      -8.680973     -9.464059     13.824969
  C      -9.454644     -8.521565     14.505327
  C      -9.232577     -7.158546     14.276848
  C      -8.245910     -6.742903     13.381437
  C      -6.089235     -7.983736     10.604630
  C      -5.082789     -7.572421      9.731387
  H       0.476433     -3.356586      0.730464
  H      -0.141965     -1.955627     -0.158832
  H      -0.696326     -3.590029     -0.591459
  H      -1.216637     -2.050060      2.015145
  H      -3.598767     -2.190282      1.394887
  H      -3.193307     -2.856568     -0.184425
  H      -2.120398     -0.754750     -0.881324
  H      -2.060826     -0.162604      0.798276
  H      -4.096236      0.649330      1.926694
  H      -6.400601      1.518150      1.747498
  H      -7.943188      2.023333     -2.439072
  H     -10.305993      2.768725     -2.594742
  H     -11.809609      2.544969     -0.624252
  H     -10.921479      1.550442      1.498331
  H      -8.569302      0.779121      1.644982
  H      -6.591143      0.123419     -2.308352
  H      -4.281086     -0.731817     -2.128506
  H      -7.180099     -3.600751      1.762710
  H      -5.790484     -2.642405      1.194467
  H      -7.126971     -1.852470      2.056334
  H      -5.242506     -2.060856      3.581138
  H      -7.417089     -4.101005      4.235582
  H      -7.557931     -2.362002      4.464543
  H      -5.873838     -2.358947      6.225026
  H      -5.290944     -3.948525      5.716015
  H      -7.233901     -5.847820      5.768148
  H      -8.681623     -6.960067      7.405383
  H      -8.905364     -7.957168      9.340776
  H     -10.458204     -9.087419     10.904900
  H     -12.078251     -7.752460     12.245246
  H     -12.117470     -5.265719     11.994557
  H     -10.585812     -4.138130     10.404321
  H      -8.531807     -3.457132      9.905794
  H      -7.126611     -2.330823      8.235561
  H      -0.807844     -3.519416      6.876356
  H      -1.449884     -3.607424      8.528017
  H      -0.926894     -5.084262      7.697026
  H      -3.229322     -3.264631      6.803895
  H      -4.220387     -4.066574      8.644752
  H      -4.678261     -5.314564      7.502762
  H      -2.431292     -5.519495      9.586087
  H      -2.873570     -6.814249      8.472816
  H      -4.091354     -4.746733     11.325795
  H      -5.868265     -5.471886     12.877957
  H      -7.075839     -9.791480     12.425454
  H      -8.841853    -10.532546     13.997728
  H     -10.230110     -8.846630     15.204337
  H      -9.844858     -6.413058     14.786289
  H      -8.108410     -5.675930     13.183834
  H      -6.651540     -8.894305     10.385641
  H      -4.865809     -8.169132      8.843107
  N      -2.804336     -1.836917      4.381611
  H      -3.402410     -1.638612      5.189124
  H      -3.143953     -1.235733      3.622503
  H      -1.865534     -1.504644      4.625100
  N       0.314186     -3.988902      4.516650
  N      -0.790170     -4.078115      4.267208
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.179807922149
  N      -1.878579     -3.989518      1.984705
  C      -1.631305     -5.253256      1.322362
  C      -1.826879     -6.406078      2.308632
  N      -3.008010     -6.155387      3.174283
  C      -4.281067     -6.265499      2.403602
  C      -5.342122     -5.392882      3.051759
  N      -4.778977     -4.071080      3.302484
  Mo     -2.818532     -4.073155      3.810808
  N      -2.877683     -4.977875      5.666992
  C      -2.376405     -6.340764      5.578698
  C      -3.038064     -7.027896      4.387165
  H      -2.619086     -6.938056      6.475567
  H      -1.270418     -6.381010      5.472762
  H      -4.095999     -7.196957      4.632553
  H      -2.577411     -8.004483      4.157112
  H      -6.218719     -5.366343      2.379459
  H      -5.692339     -5.873176      3.992694
  H      -4.084420     -5.894713      1.390130
  H      -4.595964     -7.321955      2.336523
  H      -0.600855     -5.345926      0.925970
  H      -2.299276     -5.396758      0.442577
  H      -0.957962     -6.480734      2.974076
  H      -1.937233     -7.365526      1.769201
  C      -0.392139     -2.878264      0.281600
  C      -1.544903     -2.757773      1.279293
  C      -2.812240     -2.162950      0.635933
  C      -2.685040     -0.721662      0.110897
  C      -4.046882     -0.106388     -0.061960
  C      -4.675529      0.541838      1.011288
  C      -5.982004      1.011154      0.908338
  C      -6.716348      0.850224     -0.281786
  C      -8.112301      1.325320     -0.387634
  C      -8.605520      1.863377     -1.591180
  C      -9.921964      2.308468     -1.690178
  C     -10.776644      2.226291     -0.586773
  C     -10.301721      1.692593      0.615634
  C      -8.985112      1.247457      0.714036
  C      -6.080204      0.217422     -1.364125
  C      -4.772249     -0.250230     -1.254192
  C      -6.481144     -2.761479      1.998302
  C      -5.774334     -2.997846      3.343435
  C      -6.825002     -3.207091      4.453253
  C      -6.198373     -3.354159      5.844296
  C      -7.097832     -3.993388      6.865914
  C      -7.539852     -5.312405      6.687848
  C      -8.357437     -5.933234      7.624762
  C      -8.771827     -5.263429      8.792966
  C      -9.663830     -5.923771      9.771035
  C      -9.621117     -7.316862      9.958490
  C     -10.473153     -7.947782     10.861982
  C     -11.391292     -7.200787     11.604396
  C     -11.445730     -5.815492     11.433903
  C     -10.592875     -5.184706     10.528476
  C      -8.318695     -3.948201      8.978698
  C      -7.503147     -3.328035      8.031861
  C      -1.419276     -4.166292      7.561336
  C      -2.832491     -4.331653      6.979975
  C      -3.821063     -4.949368      8.017274
  C      -3.278214     -6.004180      8.999048
  C      -4.349562     -6.453509      9.958890
  C      -4.660790     -5.693877     11.093482
  C      -5.669368     -6.084350     11.970168
  C      -6.408184     -7.259493     11.750730
  C      -7.457909     -7.686572     12.700175
  C      -7.688718     -9.049511     12.962352
  C      -8.672859     -9.451472     13.865651
  C      -9.447842     -8.498943     14.530331
  C      -9.232028     -7.141375     14.276644
  C      -8.250266     -6.740847     13.371846
  C      -6.100970     -8.016562     10.609551
  C      -5.095777     -7.617106      9.730561
  H       0.505241     -3.293559      0.760746
  H      -0.133680     -1.887494     -0.118152
  H      -0.657495     -3.521939     -0.567685
  H      -1.217901     -2.027406      2.045661
  H      -3.594060     -2.191507      1.406549
  H      -3.164559     -2.825128     -0.170308
  H      -2.133644     -0.701639     -0.840879
  H      -2.099952     -0.129147      0.834546
  H      -4.123052      0.685626      1.946355
  H      -6.435658      1.530598      1.755852
  H      -7.939138      1.954988     -2.451767
  H     -10.280284      2.730714     -2.632330
  H     -11.806658      2.574574     -0.664461
  H     -10.963751      1.612595      1.479944
  H      -8.631761      0.806061      1.649028
  H      -6.629682      0.067096     -2.296551
  H      -4.308623     -0.753794     -2.105353
  H      -7.146869     -3.598060      1.736582
  H      -5.753011     -2.632634      1.187234
  H      -7.099789     -1.852446      2.045242
  H      -5.222430     -2.070400      3.580442
  H      -7.404686     -4.112910      4.214220
  H      -7.546798     -2.373979      4.442277
  H      -5.870357     -2.368438      6.212228
  H      -5.290523     -3.969792      5.722933
  H      -7.236464     -5.862157      5.791848
  H      -8.703185     -6.950512      7.439084
  H      -8.887373     -7.908752      9.408861
  H     -10.404596     -9.027645     11.004306
  H     -12.052064     -7.694297     12.318776
  H     -12.162843     -5.221006     12.005440
  H     -10.666532     -4.105217     10.383893
  H      -8.591701     -3.407245      9.888634
  H      -7.161001     -2.306256      8.208724
  H      -0.792407     -3.562533      6.892327
  H      -1.453833     -3.670167      8.543797
  H      -0.922127     -5.136872      7.696766
  H      -3.220101     -3.314038      6.801582
  H      -4.231720     -4.126999      8.625621
  H      -4.679448     -5.371651      7.472714
  H      -2.438061     -5.579449      9.567720
  H      -2.885918     -6.876867      8.460173
  H      -4.089327     -4.785615     11.300995
  H      -5.865675     -5.488381     12.861724
  H      -7.071253     -9.801206     12.468630
  H      -8.827991    -10.515496     14.059165
  H     -10.218304     -8.812102     15.237671
  H      -9.845433     -6.388586     14.773875
  H      -8.117726     -5.679052     13.153891
  H      -6.668753     -8.924393     10.398680
  H      -4.883811     -8.221138      8.846188
  N      -2.799359     -1.855902      4.408258
  H      -3.406603     -1.669368      5.213239
  H      -3.132050     -1.245142      3.655978
  H      -1.863348     -1.526639      4.663973
  N       0.326643     -3.998510      4.517639
  N      -0.778424     -4.085218      4.267090
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.178961639219
  N      -1.869511     -4.002726      1.971271
  C      -1.639762     -5.269375      1.306676
  C      -1.831944     -6.418471      2.301842
  N      -3.001368     -6.159306      3.183207
  C      -4.285454     -6.264260      2.426792
  C      -5.333861     -5.382673      3.085190
  N      -4.758936     -4.062744      3.324712
  Mo     -2.791633     -4.075466      3.812228
  N      -2.839797     -4.978141      5.669149
  C      -2.343424     -6.341115      5.582963
  C      -3.020085     -7.028186      4.400805
  H      -2.578047     -6.934508      6.484406
  H      -1.240481     -6.385277      5.466982
  H      -4.074013     -7.193449      4.659024
  H      -2.565884     -8.005658      4.169159
  H      -6.219201     -5.355368      2.423742
  H      -5.674712     -5.857200      4.033745
  H      -4.097701     -5.898027      1.408096
  H      -4.608904     -7.319124      2.366220
  H      -0.613582     -5.367298      0.895573
  H      -2.320904     -5.412552      0.433462
  H      -0.954607     -6.495246      2.958341
  H      -1.956203     -7.379557      1.765593
  C      -0.398881     -2.893879      0.220098
  C      -1.540075     -2.772702      1.253224
  C      -2.830280     -2.177228      0.630900
  C      -2.708211     -0.735230      0.107765
  C      -4.073016     -0.122749     -0.060758
  C      -4.707134      0.512724      1.014189
  C      -6.014976      0.979673      0.911605
  C      -6.743060      0.833312     -0.278618
  C      -8.133950      1.322508     -0.383497
  C      -8.615110      1.877999     -1.575251
  C      -9.925698      2.352102     -1.665471
  C     -10.785528      2.282988     -0.563346
  C     -10.322805      1.727920      0.625324
  C      -9.011816      1.252002      0.713685
  C      -6.102335      0.211864     -1.362134
  C      -4.794647     -0.257511     -1.253057
  C      -6.443483     -2.712838      2.034622
  C      -5.740857     -2.979540      3.375528
  C      -6.792568     -3.193052      4.484314
  C      -6.162199     -3.395887      5.869335
  C      -7.085400     -4.042941      6.873016
  C      -7.569890     -5.349883      6.662075
  C      -8.418325     -5.975930      7.576416
  C      -8.820244     -5.326702      8.755208
  C      -9.725991     -5.998170      9.714544
  C      -9.701490     -7.394741      9.874947
  C     -10.557625     -8.034038     10.767134
  C     -11.458987     -7.292256     11.527449
  C     -11.497211     -5.904520     11.382293
  C     -10.641969     -5.265325     10.487013
  C      -8.326843     -4.025089      8.973769
  C      -7.478088     -3.399097      8.049932
  C      -1.386785     -4.156929      7.577355
  C      -2.798694     -4.325730      6.980789
  C      -3.795794     -4.935222      8.015783
  C      -3.255228     -5.980209      9.014482
  C      -4.331633     -6.417169      9.975635
  C      -4.644079     -5.648303     11.108205
  C      -5.654569     -6.031066     11.986325
  C      -6.398024     -7.203790     11.769197
  C      -7.447005     -7.622350     12.722323
  C      -7.691756     -8.982799     12.979279
  C      -8.679012     -9.376948     13.881371
  C      -9.443915     -8.418305     14.549872
  C      -9.209809     -7.062728     14.305530
  C      -8.224248     -6.669875     13.402691
  C      -6.097676     -7.963872     10.625967
  C      -5.085730     -7.575893      9.748215
  H       0.519103     -3.307809      0.682916
  H      -0.145983     -1.903118     -0.192519
  H      -0.688969     -3.539572     -0.630809
  H      -1.192611     -2.042495      2.019823
  H      -3.605206     -2.207315      1.423894
  H      -3.202334     -2.837645     -0.178351
  H      -2.159049     -0.711275     -0.846626
  H      -2.121438     -0.143739      0.832394
  H      -4.158159      0.647738      1.949390
  H      -6.473123      1.489848      1.759288
  H      -7.943821      1.963337     -2.431966
  H     -10.273925      2.790994     -2.595844
  H     -11.810441      2.658682     -0.631697
  H     -10.989218      1.660999      1.491415
  H      -8.666769      0.798107      1.640082
  H      -6.647654      0.073096     -2.295113
  H      -4.327259     -0.753408     -2.105952
  H      -7.118143     -3.536552      1.759732
  H      -5.712608     -2.577875      1.225807
  H      -7.051652     -1.798845      2.095063
  H      -5.175475     -2.064383      3.623182
  H      -7.396864     -4.081353      4.225849
  H      -7.494663     -2.342704      4.495427
  H      -5.798953     -2.426879      6.260274
  H      -5.269433     -4.037952      5.731942
  H      -7.270449     -5.886547      5.759749
  H      -8.793401     -6.982395      7.365726
  H      -8.967677     -7.982301      9.321865
  H     -10.497185     -9.114997     10.893281
  H     -12.112263     -7.790772     12.240947
  H     -12.199814     -5.314052     11.968979
  H     -10.700180     -4.183033     10.365099
  H      -8.587704     -3.502514      9.892870
  H      -7.099926     -2.389188      8.254181
  H      -0.752015     -3.558049      6.908582
  H      -1.433976     -3.652277      8.561078
  H      -0.886470     -5.127022      7.727315
  H      -3.187119     -3.308435      6.791330
  H      -4.216588     -4.106321      8.615388
  H      -4.649966     -5.362639      7.464242
  H      -2.416786     -5.547466      9.585418
  H      -2.855638     -6.863092      8.486543
  H      -4.068933     -4.741579     11.313662
  H      -5.850367     -5.429879     12.877447
  H      -7.083480     -9.739956     12.480972
  H      -8.845694    -10.438873     14.070781
  H     -10.216610     -8.725828     15.255869
  H      -9.813490     -6.304564     14.807512
  H      -8.078008     -5.609650     13.190937
  H      -6.678713     -8.862980     10.412127
  H      -4.875807     -8.184395      8.863426
  N      -2.751814     -1.858709      4.400982
  H      -3.352543     -1.665066      5.208097
  H      -3.082837     -1.248369      3.647339
  H      -1.812915     -1.536656      4.650518
  N       0.351481     -4.016007      4.491835
  N      -0.754770     -4.095498      4.250399
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.179818252035
  N      -1.889656     -3.997039      1.968204
  C      -1.641293     -5.259440      1.301874
  C      -1.824747     -6.415056      2.291050
  N      -2.999700     -6.170023      3.166714
  C      -4.279773     -6.284406      2.405977
  C      -5.338326     -5.415473      3.063443
  N      -4.778110     -4.090706      3.307355
  Mo     -2.813205     -4.086599      3.801842
  N      -2.866190     -4.990235      5.657524
  C      -2.350183     -6.349197      5.568127
  C      -3.014438     -7.043910      4.380777
  H      -2.579057     -6.949315      6.467514
  H      -1.243736     -6.377734      5.454278
  H      -4.069248     -7.223567      4.633115
  H      -2.545460     -8.016365      4.148256
  H      -6.222339     -5.393816      2.400448
  H      -5.676018     -5.896646      4.008962
  H      -4.093650     -5.911850      1.390221
  H      -4.591510     -7.342609      2.341082
  H      -0.612498     -5.346419      0.898556
  H      -2.315370     -5.405742      0.425064
  H      -0.948796     -6.484125      2.950756
  H      -1.935714     -7.376824      1.753372
  C      -0.398352     -2.880787      0.273264
  C      -1.552316     -2.762835      1.270571
  C      -2.816697     -2.157328      0.632722
  C      -2.678604     -0.715863      0.121775
  C      -4.034998     -0.087710     -0.044831
  C      -4.657757      0.566915      1.031434
  C      -5.963835      1.040981      0.935106
  C      -6.701438      0.882842     -0.250718
  C      -8.098491      1.357526     -0.349169
  C      -8.597802      1.899386     -1.546673
  C      -9.916155      2.340321     -1.640500
  C     -10.766237      2.248765     -0.539190
  C     -10.285275      1.711058      0.657401
  C      -8.966673      1.270405      0.750857
  C      -6.069872      0.247608     -1.336146
  C      -4.763656     -0.228562     -1.233159
  C      -6.471709     -2.768283      2.001564
  C      -5.775133     -3.018907      3.350268
  C      -6.835078     -3.238334      4.451495
  C      -6.216324     -3.413771      5.845527
  C      -7.132978     -4.056748      6.854174
  C      -7.587567     -5.371951      6.663116
  C      -8.422491     -5.993652      7.587624
  C      -8.843450     -5.329129      8.755409
  C      -9.748904     -5.989032      9.723325
  C      -9.707594     -7.381703      9.918740
  C     -10.571586     -8.007290     10.817534
  C     -11.497910     -7.255052     11.548442
  C     -11.551191     -5.870783     11.369055
  C     -10.687675     -5.245705     10.468001
  C      -8.379775     -4.018545      8.953536
  C      -7.544643     -3.397819      8.020209
  C      -1.407115     -4.157916      7.539361
  C      -2.818412     -4.336977      6.964658
  C      -3.794545     -4.952891      8.007165
  C      -3.237159     -5.989251      9.000474
  C      -4.301257     -6.426751      9.969626
  C      -4.619361     -5.645985     11.093471
  C      -5.628078     -6.023852     11.974511
  C      -6.360607     -7.205644     11.770940
  C      -7.410860     -7.616402     12.725595
  C      -7.635531     -8.972273     13.011888
  C      -8.621855     -9.358181     13.917792
  C      -9.406791     -8.395861     14.559761
  C      -9.194975     -7.045167     14.284059
  C      -8.209817     -6.660397     13.377939
  C      -6.049605     -7.980855     10.639062
  C      -5.043217     -7.595235      9.756174
  H       0.496900     -3.302159      0.749407
  H      -0.137687     -1.889358     -0.116799
  H      -0.662840     -3.517508     -0.581727
  H      -1.223686     -2.039877      2.043795
  H      -3.598968     -2.181664      1.404844
  H      -3.174058     -2.813623     -0.178583
  H      -2.125957     -0.696087     -0.827306
  H      -2.091963     -0.132752      0.850585
  H      -4.103080      0.707072      1.963242
  H      -6.414846      1.560500      1.784168
  H      -7.935236      1.996723     -2.406998
  H     -10.279008      2.765508     -2.577973
  H     -11.797525      2.593499     -0.613212
  H     -10.943734      1.624936      1.521445
  H      -8.608095      0.824583      1.680571
  H      -6.624187      0.095499     -2.265518
  H      -4.306326     -0.741239     -2.087302
  H      -7.131607     -3.604094      1.723096
  H      -5.736301     -2.625002      1.198084
  H      -7.095493     -1.863123      2.054584
  H      -5.224302     -2.094245      3.599897
  H      -7.422502     -4.136722      4.195768
  H      -7.550498     -2.399019      4.448306
  H      -5.874795     -2.436536      6.227331
  H      -5.313618     -4.040171      5.722820
  H      -7.276947     -5.918675      5.768242
  H      -8.775752     -7.007268      7.392323
  H      -8.958112     -7.976472      9.387185
  H     -10.500547     -9.085461     10.970457
  H     -12.160409     -7.742831     12.265255
  H     -12.273511     -5.272058     11.931989
  H     -10.758807     -4.166729     10.317427
  H      -8.656749     -3.483046      9.864212
  H      -7.191541     -2.380293      8.208250
  H      -0.790489     -3.556245      6.865203
  H      -1.443620     -3.651854      8.516031
  H      -0.900262     -5.124760      7.682540
  H      -3.214335     -3.322100      6.780224
  H      -4.215786     -4.125616      8.606500
  H      -4.646745     -5.390539      7.468128
  H      -2.398928     -5.547290      9.560560
  H      -2.837817     -6.872311      8.474453
  H      -4.054248     -4.730800     11.287443
  H      -5.831240     -5.411133     12.857226
  H      -7.011011     -9.731562     12.535111
  H      -8.771939    -10.416321     14.131147
  H     -10.179026     -8.697036     15.268496
  H      -9.815407     -6.284966     14.764089
  H      -8.081176     -5.605256     13.140746
  H      -6.621567     -8.887796     10.435858
  H      -4.828832     -8.213005      8.878084
  N      -2.800519     -1.868517      4.395061
  H      -3.412054     -1.682188      5.196463
  H      -3.130556     -1.258931      3.640014
  H      -1.866140     -1.537492      4.655091
  N       0.330133     -4.006371      4.500399
  N      -0.775243     -4.097861      4.252067
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.179615476517
  N      -1.887935     -3.973816      1.989094
  C      -1.648287     -5.236001      1.320274
  C      -1.840173     -6.391591      2.302531
  N      -3.012316     -6.139875      3.180049
  C      -4.291141     -6.244703      2.420059
  C      -5.343718     -5.373548      3.083561
  N      -4.777637     -4.052695      3.329326
  Mo     -2.811658     -4.058296      3.823342
  N      -2.866978     -4.975639      5.674364
  C      -2.373584     -6.337022      5.581885
  C      -3.038082     -7.016239      4.389698
  H      -2.615911     -6.933864      6.478448
  H      -1.270946     -6.381792      5.474086
  H      -4.093457     -7.184193      4.638775
  H      -2.580831     -7.990984      4.153218
  H      -6.229267     -5.347352      2.423837
  H      -5.680324     -5.855231      4.028569
  H      -4.102931     -5.868861      1.407084
  H      -4.607747     -7.300246      2.349521
  H      -0.622194     -5.328965      0.915163
  H      -2.321711     -5.376096      0.445102
  H      -0.967780     -6.475191      2.959890
  H      -1.960625     -7.346901      1.757499
  C      -0.388628     -2.863763      0.297222
  C      -1.546358     -2.741397      1.286487
  C      -2.807700     -2.150110      0.632659
  C      -2.681074     -0.708375      0.099029
  C      -4.045982     -0.103676     -0.083275
  C      -4.681445      0.544896      0.981975
  C      -5.989925      1.002453      0.871028
  C      -6.720464      0.828803     -0.319780
  C      -8.118456      1.296582     -0.431431
  C      -8.614635      1.828070     -1.638954
  C      -9.934135      2.269669     -1.737891
  C     -10.788740      2.188921     -0.631954
  C     -10.310662      1.662124      0.574164
  C      -8.991533      1.222241      0.673322
  C      -6.077312      0.195832     -1.394795
  C      -4.767412     -0.260294     -1.276691
  C      -6.478738     -2.745770      2.025632
  C      -5.771346     -2.978059      3.371045
  C      -6.821346     -3.184062      4.481962
  C      -6.191129     -3.333070      5.869327
  C      -7.090626     -3.964380      6.893349
  C      -7.546320     -5.278802      6.712455
  C      -8.361633     -5.895429      7.649616
  C      -8.759186     -5.225622      8.821223
  C      -9.655499     -5.881354      9.796808
  C      -9.638151     -7.277084      9.967546
  C     -10.499443     -7.907262     10.862537
  C     -11.402633     -7.156724     11.612851
  C     -11.429750     -5.767690     11.460882
  C     -10.567446     -5.137700     10.563401
  C      -8.290618     -3.915225      9.010446
  C      -7.481692     -3.297888      8.061669
  C      -1.411878     -4.184236      7.570433
  C      -2.822989     -4.341490      6.989884
  C      -3.813830     -4.970575      8.019605
  C      -3.274504     -6.032289      8.992747
  C      -4.347733     -6.486681      9.950249
  C      -4.656478     -5.733841     11.089316
  C      -5.669506     -6.125644     11.961767
  C      -6.411821     -7.298390     11.734502
  C      -7.462995     -7.730439     12.681655
  C      -7.680338     -9.094361     12.951861
  C      -8.660124     -9.499996     13.858601
  C      -9.444436     -8.550515     14.517544
  C      -9.245376     -7.192490     14.252719
  C      -8.267575     -6.788137     13.345227
  C      -6.103193     -8.051636     10.590709
  C      -5.097464     -7.647677      9.713945
  H       0.503933     -3.272672      0.784918
  H      -0.128199     -1.873522     -0.106671
  H      -0.648252     -3.514328     -0.550684
  H      -1.221661     -2.010305      2.054838
  H      -3.593546     -2.179915      1.397481
  H      -3.154494     -2.816643     -0.173025
  H      -2.126335     -0.689884     -0.853640
  H      -2.098881     -0.107215      0.822095
  H      -4.131942      0.700145      1.917595
  H      -6.449028      1.522785      1.712535
  H      -7.948321      1.919932     -2.500398
  H     -10.295459      2.687953     -2.682548
  H     -11.821334      2.534566     -0.709272
  H     -10.972364      1.583256      1.440086
  H      -8.636004      0.790559      1.613819
  H      -6.621784      0.037995     -2.327653
  H      -4.296891     -0.760287     -2.121325
  H      -7.134078     -3.589366      1.760782
  H      -5.751286     -2.606595      1.216249
  H      -7.107920     -1.844296      2.074728
  H      -5.219607     -2.050015      3.605606
  H      -7.402952     -4.088370      4.245093
  H      -7.541574     -2.349235      4.473246
  H      -5.853120     -2.350219      6.235086
  H      -5.290047     -3.955471      5.743105
  H      -7.258920     -5.827203      5.812262
  H      -8.720688     -6.908913      7.461712
  H      -8.923275     -7.871878      9.406293
  H     -10.454626     -8.991097     10.987952
  H     -12.077460     -7.650769     12.316835
  H     -12.135379     -5.170380     12.038604
  H     -10.622113     -4.054984     10.431286
  H      -8.550818     -3.375342      9.923233
  H      -7.129871     -2.279433      8.239740
  H      -0.784117     -3.572975      6.906198
  H      -1.442861     -3.701346      8.555685
  H      -0.919757     -5.155887      7.694686
  H      -3.206931     -3.322559      6.820747
  H      -4.227373     -4.156228      8.631624
  H      -4.668147     -5.391466      7.469198
  H      -2.432019     -5.614333      9.562389
  H      -2.888003     -6.899267      8.446413
  H      -4.081151     -4.828498     11.303332
  H      -5.864931     -5.535179     12.856625
  H      -7.053916     -9.842480     12.463515
  H      -8.804099    -10.564742     14.059696
  H     -10.211803     -8.866517     15.227417
  H      -9.867497     -6.442840     14.744415
  H      -8.145357     -5.725942     13.120082
  H      -6.670168     -8.960219     10.376099
  H      -4.885380     -8.247356      8.826715
  N      -2.787471     -1.844307      4.421847
  H      -3.400970     -1.654318      5.220711
  H      -3.106984     -1.231374      3.666408
  H      -1.852324     -1.523278      4.687114
  N       0.324015     -3.992321      4.517228
  N      -0.781937     -4.076139      4.270435
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180058261071
  N      -1.882702     -3.983543      1.968718
  C      -1.632813     -5.243601      1.298102
  C      -1.806169     -6.403803      2.284551
  N      -2.976838     -6.165352      3.167438
  C      -4.260971     -6.285071      2.413879
  C      -5.319228     -5.422573      3.080086
  N      -4.764931     -4.093861      3.316602
  Mo     -2.796706     -4.080285      3.804856
  N      -2.844929     -4.988589      5.659072
  C      -2.321846     -6.344881      5.568595
  C      -2.982008     -7.042180      4.379738
  H      -2.548574     -6.946378      6.467362
  H      -1.214760     -6.367706      5.456486
  H      -4.035429     -7.230035      4.632989
  H      -2.506223     -8.011163      4.144138
  H      -6.210337     -5.408237      2.425936
  H      -5.643826     -5.905102      4.029956
  H      -4.083417     -5.908633      1.397763
  H      -4.567348     -7.345271      2.348392
  H      -0.606111     -5.324412      0.888904
  H      -2.311297     -5.390829      0.424396
  H      -0.925864     -6.474198      2.938921
  H      -1.918605     -7.363732      1.743431
  C      -0.391886     -2.852958      0.270298
  C      -1.547311     -2.744351      1.272747
  C      -2.818618     -2.144558      0.634483
  C      -2.689085     -0.701230      0.116836
  C      -4.051296     -0.085227     -0.055503
  C      -4.680414      0.567493      1.015199
  C      -5.988560      1.033457      0.912958
  C      -6.722815      0.867756     -0.273815
  C      -8.120729      1.338939     -0.377607
  C      -8.619447      1.873822     -1.579394
  C      -9.938813      2.314891     -1.674589
  C     -10.790464      2.231008     -0.570282
  C     -10.310094      1.699711      0.629912
  C      -8.990775      1.258733      0.724390
  C      -6.085486      0.232705     -1.353932
  C      -4.777037     -0.234554     -1.244930
  C      -6.472490     -2.793137      2.010714
  C      -5.767717     -3.027507      3.357632
  C      -6.819785     -3.244717      4.464535
  C      -6.194151     -3.400080      5.854889
  C      -7.099883     -4.033611      6.873641
  C      -7.549079     -5.350432      6.695620
  C      -8.378965     -5.963111      7.627723
  C      -8.798809     -5.287134      8.790439
  C      -9.704419     -5.937719      9.763401
  C      -9.673644     -7.330686      9.959214
  C     -10.540232     -7.950744     10.858447
  C     -11.461061     -7.192679     11.588139
  C     -11.503460     -5.807414     11.409156
  C     -10.636366     -5.187721     10.507859
  C      -8.337142     -3.974988      8.976678
  C      -7.509043     -3.362938      8.034919
  C      -1.410136     -4.155047      7.571367
  C      -2.818652     -4.340330      6.974078
  C      -3.810157     -4.970645      8.001314
  C      -3.267989     -6.022978      8.985994
  C      -4.339710     -6.461180      9.950340
  C      -4.630974     -5.702478     11.089642
  C      -5.640019     -6.081318     11.970153
  C      -6.401448     -7.241460     11.748355
  C      -7.451970     -7.654657     12.702439
  C      -7.710799     -9.015387     12.956225
  C      -8.696087     -9.404139     13.863402
  C      -9.443289     -8.439914     14.540539
  C      -9.198777     -7.084006     14.295930
  C      -8.216560     -6.696588     13.386950
  C      -6.115797     -7.996690     10.601532
  C      -5.107549     -7.610468      9.720289
  H       0.510924     -3.267243      0.746296
  H      -0.138044     -1.858355     -0.124409
  H      -0.656114     -3.492276     -0.585691
  H      -1.219268     -2.022089      2.048487
  H      -3.600825     -2.173921      1.410593
  H      -3.176402     -2.803475     -0.176919
  H      -2.135309     -0.678300     -0.834210
  H      -2.105350     -0.111169      0.845043
  H      -4.128810      0.714399      1.947471
  H      -6.443922      1.553545      1.757976
  H      -7.955596      1.966450     -2.441267
  H     -10.301400      2.735107     -2.615050
  H     -11.822640      2.576375     -0.644832
  H     -10.969648      1.618695      1.495616
  H      -8.633180      0.820398      1.658206
  H      -6.635040      0.077521     -2.283924
  H      -4.313466     -0.742523     -2.094731
  H      -7.119607     -3.640682      1.737740
  H      -5.742728     -2.642125      1.204866
  H      -7.110266     -1.897512      2.062700
  H      -5.222815     -2.096625      3.598066
  H      -7.398906     -4.149673      4.220491
  H      -7.542102     -2.412007      4.457935
  H      -5.857198     -2.418472      6.225561
  H      -5.291538     -4.021737      5.731842
  H      -7.243289     -5.904667      5.803107
  H      -8.730706     -6.978319      7.442140
  H      -8.937142     -7.930800      9.421020
  H     -10.480721     -9.030647     11.008213
  H     -12.132195     -7.677315     12.300473
  H     -12.222115     -5.204326     11.970741
  H     -10.700577     -4.108141     10.356154
  H      -8.613794     -3.430255      9.883279
  H      -7.161456     -2.343092      8.211726
  H      -0.783251     -3.544381      6.906928
  H      -1.463011     -3.655501      8.556347
  H      -0.898135     -5.119168      7.713677
  H      -3.219244     -3.326903      6.792368
  H      -4.236799     -4.153467      8.607551
  H      -4.657838     -5.401182      7.445682
  H      -2.424114     -5.599485      9.550201
  H      -2.881669     -6.900881      8.450021
  H      -4.042261     -4.805477     11.298237
  H      -5.820750     -5.487996     12.865718
  H      -7.114958     -9.776140     12.451907
  H      -8.874061    -10.466921     14.050415
  H     -10.214381     -8.742975     15.250889
  H      -9.790621     -6.321815     14.803086
  H      -8.060844     -5.635071     13.175710
  H      -6.702203     -8.892470     10.389341
  H      -4.911360     -8.212522      8.831796
  N      -2.795321     -1.861867      4.397211
  H      -3.414582     -1.675913      5.192793
  H      -3.119077     -1.252793      3.638544
  H      -1.862973     -1.530056      4.665667
  N       0.337785     -3.994303      4.498107
  N      -0.768131     -4.086113      4.251009
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.179632488507
  N      -1.895131     -3.990201      1.965326
  C      -1.657746     -5.250158      1.289789
  C      -1.837446     -6.408101      2.275639
  N      -3.002350     -6.161432      3.164592
  C      -4.289901     -6.269053      2.416159
  C      -5.337621     -5.397980      3.088825
  N      -4.770682     -4.074612      3.324399
  Mo     -2.801783     -4.078941      3.805657
  N      -2.856687     -4.994107      5.658116
  C      -2.344334     -6.350759      5.564624
  C      -3.010712     -7.039039      4.376286
  H      -2.571375     -6.951556      6.463247
  H      -1.240460     -6.380758      5.448814
  H      -4.062336     -7.220136      4.632933
  H      -2.542958     -8.008537      4.137350
  H      -6.231116     -5.377002      2.439759
  H      -5.661361     -5.877661      4.040065
  H      -4.112993     -5.893627      1.399575
  H      -4.605642     -7.325825      2.349670
  H      -0.633911     -5.338195      0.874919
  H      -2.339813     -5.391472      0.418885
  H      -0.956721     -6.484748      2.926366
  H      -1.958922     -7.366518      1.733225
  C      -0.389877     -2.868177      0.281459
  C      -1.550346     -2.754796      1.273453
  C      -2.813227     -2.152313      0.629345
  C      -2.680655     -0.708737      0.123839
  C      -4.041159     -0.090420     -0.048276
  C      -4.671095      0.560824      1.024345
  C      -5.982292      1.021548      0.924188
  C      -6.717134      0.854913     -0.261758
  C      -8.117033      1.320224     -0.364716
  C      -8.616001      1.861907     -1.560556
  C      -9.936313      2.302061     -1.654686
  C     -10.788579      2.209329     -0.555197
  C     -10.308122      1.668655      0.638161
  C      -8.987235      1.228657      0.731485
  C      -6.078806      0.223014     -1.343745
  C      -4.767933     -0.241362     -1.237188
  C      -6.459451     -2.735034      2.029377
  C      -5.758008     -2.996615      3.372155
  C      -6.808596     -3.212769      4.480685
  C      -6.176618     -3.405352      5.866043
  C      -7.098607     -4.041120      6.875858
  C      -7.569616     -5.353194      6.683645
  C      -8.422165     -5.966575      7.602116
  C      -8.840918     -5.298697      8.766565
  C      -9.748373     -5.957193      9.731634
  C      -9.707980     -7.348581      9.924718
  C     -10.564358     -7.973554     10.825079
  C     -11.480729     -7.222379     11.561659
  C     -11.535176     -5.840024     11.383575
  C     -10.680149     -5.215275     10.479938
  C      -8.359836     -3.991649      8.966865
  C      -7.505238     -3.379296      8.039598
  C      -1.398651     -4.178705      7.536879
  C      -2.807227     -4.348102      6.964192
  C      -3.787449     -4.964734      8.001614
  C      -3.233117     -5.998912      9.001795
  C      -4.303300     -6.436070      9.967563
  C      -4.627912     -5.656638     11.095673
  C      -5.641123     -6.037655     11.972479
  C      -6.373509     -7.219404     11.759377
  C      -7.428001     -7.635036     12.709418
  C      -7.656314     -8.992862     12.983709
  C      -8.653604     -9.385484     13.878139
  C      -9.446000     -8.427515     14.520381
  C      -9.227381     -7.074431     14.259465
  C      -8.230410     -6.682894     13.365833
  C      -6.059640     -7.989892     10.621581
  C      -5.046432     -7.603220      9.744554
  H       0.504294     -3.288398      0.761388
  H      -0.128815     -1.875451     -0.104568
  H      -0.648588     -3.503902     -0.578007
  H      -1.225745     -2.034052      2.052234
  H      -3.601115     -2.183401      1.396159
  H      -3.162673     -2.807388     -0.186533
  H      -2.123018     -0.681704     -0.821079
  H      -2.103121     -0.125111      0.857594
  H      -4.118421      0.707705      1.956091
  H      -6.438883      1.538959      1.770007
  H      -7.951730      1.962272     -2.418137
  H     -10.298374      2.729744     -2.589000
  H     -11.821370      2.555517     -0.628272
  H     -10.968288      1.582359      1.502175
  H      -8.628295      0.783431      1.660199
  H      -6.632123      0.062686     -2.273454
  H      -4.306258     -0.755164     -2.089469
  H      -7.115864     -3.570192      1.746077
  H      -5.727651     -2.580292      1.224963
  H      -7.086451     -1.834000      2.092697
  H      -5.198475     -2.077826      3.619420
  H      -7.407387     -4.105680      4.226217
  H      -7.515735     -2.366465      4.489295
  H      -5.812420     -2.433791      6.248983
  H      -5.285159     -4.048365      5.732171
  H      -7.254474     -5.904315      5.793903
  H      -8.785803     -6.978163      7.406024
  H      -8.958387     -7.942065      9.394292
  H     -10.490016     -9.049261     10.978584
  H     -12.131353     -7.708636     12.283403
  H     -12.249233     -5.242363     11.951530
  H     -10.749971     -4.137602     10.332714
  H      -8.633402     -3.454044      9.875017
  H      -7.136203     -2.364808      8.230091
  H      -0.784499     -3.583915      6.859851
  H      -1.429995     -3.671774      8.507633
  H      -0.896969     -5.148266      7.684216
  H      -3.198172     -3.331225      6.779380
  H      -4.217586     -4.137387      8.596084
  H      -4.633618     -5.404998      7.454381
  H      -2.396147     -5.554457      9.567381
  H      -2.828346     -6.884918      8.477190
  H      -4.062935     -4.741628     11.296613
  H      -5.849693     -5.426781     12.858971
  H      -7.028123     -9.749181     12.504354
  H      -8.807672    -10.444947     14.081641
  H     -10.227458     -8.734365     15.219306
  H      -9.852401     -6.317138     14.740527
  H      -8.096181     -5.626369     13.139689
  H      -6.635009     -8.894132     10.409947
  H      -4.827696     -8.218998      8.862541
  N      -2.781556     -1.864957      4.400375
  H      -3.401150     -1.673936      5.193577
  H      -3.095165     -1.253166      3.641315
  H      -1.849051     -1.543718      4.672545
  N       0.330498     -4.013442      4.492406
  N      -0.775839     -4.098937      4.247384
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180282077221
  N      -1.888762     -3.976426      1.969711
  C      -1.645526     -5.232781      1.291303
  C      -1.819515     -6.395177      2.271643
  N      -2.985297     -6.156195      3.161314
  C      -4.272407     -6.266358      2.413154
  C      -5.324252     -5.403241      3.089230
  N      -4.764474     -4.078481      3.329308
  Mo     -2.794114     -4.075146      3.809386
  N      -2.844777     -4.996032      5.657602
  C      -2.327418     -6.351397      5.559554
  C      -2.990099     -7.038759      4.368720
  H      -2.554306     -6.956251      6.455969
  H      -1.222481     -6.377186      5.444951
  H      -4.042097     -7.225758      4.623877
  H      -2.517406     -8.005811      4.126262
  H      -6.218522     -5.383346      2.440654
  H      -5.645192     -5.888418      4.038344
  H      -4.097597     -5.885602      1.398813
  H      -4.582759     -7.324072      2.342565
  H      -0.621369     -5.315107      0.876515
  H      -2.327163     -5.373115      0.420911
  H      -0.938128     -6.472126      2.920894
  H      -1.937406     -7.350666      1.725840
  C      -0.388936     -2.845522      0.283564
  C      -1.548399     -2.736962      1.279145
  C      -2.814953     -2.138294      0.635157
  C      -2.685415     -0.695055      0.117203
  C      -4.048828     -0.084152     -0.058775
  C      -4.680285      0.570416      1.008473
  C      -5.989807      1.029803      0.903160
  C      -6.723166      0.854534     -0.283122
  C      -8.121427      1.321888     -0.389681
  C      -8.619116      1.853141     -1.592168
  C      -9.938445      2.293532     -1.688544
  C     -10.790955      2.212963     -0.583941
  C     -10.311648      1.684780      0.616936
  C      -8.992182      1.244534      0.712638
  C      -6.083409      0.217631     -1.360040
  C      -4.773401     -0.242220     -1.247856
  C      -6.461152     -2.758208      2.028638
  C      -5.761222     -3.007419      3.375303
  C      -6.817004     -3.226958      4.479486
  C      -6.192305     -3.401466      5.869565
  C      -7.108934     -4.033115      6.883330
  C      -7.572518     -5.346165      6.697915
  C      -8.409134     -5.958114      7.624756
  C      -8.821171     -5.285758      8.789834
  C      -9.732620     -5.935513      9.758151
  C      -9.711704     -7.329413      9.949231
  C     -10.583216     -7.947875     10.844916
  C     -11.497777     -7.187378     11.576797
  C     -11.530195     -5.801226     11.402660
  C     -10.658656     -5.183126     10.504517
  C      -8.346575     -3.977566      8.982998
  C      -7.512365     -3.365909      8.046286
  C      -1.400805     -4.181756      7.560662
  C      -2.808782     -4.356695      6.972116
  C      -3.796799     -4.987483      7.999551
  C      -3.250558     -6.035785      8.985999
  C      -4.318979     -6.472313      9.953283
  C      -4.620023     -5.703160     11.086769
  C      -5.630833     -6.078347     11.967020
  C      -6.381284     -7.247227     11.752875
  C      -7.432970     -7.657468     12.707052
  C      -7.665870     -9.014470     12.986485
  C      -8.651390     -9.400066     13.894051
  C      -9.427578     -8.436430     14.543631
  C      -9.209771     -7.084723     14.272692
  C      -8.224998     -6.700213     13.365601
  C      -6.084705     -8.013033     10.612608
  C      -5.077824     -7.628465      9.729818
  H       0.509644     -3.260523      0.763366
  H      -0.132358     -1.850736     -0.107740
  H      -0.648672     -3.484146     -0.574474
  H      -1.223971     -2.016078      2.057604
  H      -3.600620     -2.168925      1.405567
  H      -3.167207     -2.797881     -0.177057
  H      -2.129851     -0.671856     -0.833428
  H      -2.104081     -0.102593      0.846272
  H      -4.128367      0.725920      1.940493
  H      -6.446552      1.553803      1.745336
  H      -7.954503      1.943787     -2.453685
  H     -10.300340      2.711289     -2.629456
  H     -11.823042      2.558083     -0.659399
  H     -10.971959      1.605961      1.482533
  H      -8.634662      0.808563      1.647058
  H      -6.631435      0.057279     -2.289502
  H      -4.307115     -0.749973     -2.094402
  H      -7.106935     -3.602764      1.744417
  H      -5.728387     -2.597633      1.226665
  H      -7.099645     -1.863906      2.088012
  H      -5.211032     -2.082000      3.622973
  H      -7.404458     -4.125889      4.227291
  H      -7.532820     -2.388151      4.479344
  H      -5.840820     -2.425781      6.246314
  H      -5.296026     -4.034932      5.743128
  H      -7.269965     -5.898072      5.804520
  H      -8.771333     -6.970135      7.433526
  H      -8.976915     -7.931425      9.412240
  H     -10.530446     -9.028320     10.991787
  H     -12.171000     -7.670647     12.287970
  H     -12.243943     -5.196140     11.965929
  H     -10.714734     -4.102534     10.356955
  H      -8.617278     -3.436201      9.891153
  H      -7.152593     -2.349669      8.229494
  H      -0.776579     -3.570746      6.895773
  H      -1.445053     -3.687578      8.543854
  H      -0.895549     -5.148507      7.697521
  H      -3.203270     -3.340896      6.795692
  H      -4.225354     -4.169935      8.603477
  H      -4.642677     -5.420701      7.445435
  H      -2.407412     -5.607437      9.547981
  H      -2.862049     -6.915711      8.452368
  H      -4.039731     -4.799366     11.289276
  H      -5.820528     -5.475767     12.857380
  H      -7.047493     -9.774364     12.503821
  H      -8.807451    -10.459192     14.102931
  H     -10.199353     -8.737356     15.253504
  H      -9.824109     -6.323583     14.758115
  H      -8.089927     -5.643795     13.133488
  H      -6.666309     -8.912746     10.404316
  H      -4.875120     -8.237799      8.845178
  N      -2.784718     -1.862255      4.410945
  H      -3.408071     -1.676156      5.203247
  H      -3.098959     -1.248983      3.653002
  H      -1.853291     -1.537749      4.686695
  N       0.337520     -4.000740      4.496750
  N      -0.768902     -4.089493      4.251733
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180195269746
  N      -1.889748     -3.973781      1.964022
  C      -1.644045     -5.231478      1.286239
  C      -1.807615     -6.395185      2.271488
  N      -2.970439     -6.160706      3.166235
  C      -4.262025     -6.279800      2.424583
  C      -5.314117     -5.420145      3.104524
  N      -4.759597     -4.090377      3.335156
  Mo     -2.785996     -4.075759      3.807978
  N      -2.830226     -4.991932      5.658461
  C      -2.302958     -6.345294      5.564235
  C      -2.964646     -7.041628      4.376295
  H      -2.523382     -6.949198      6.463118
  H      -1.197093     -6.363816      5.448107
  H      -4.015125     -7.236348      4.634139
  H      -2.484758     -8.006696      4.135335
  H      -6.213823     -5.408171      2.461780
  H      -5.625442     -5.904163      4.058592
  H      -4.095476     -5.900134      1.407239
  H      -4.567857     -7.340432      2.358978
  H      -0.621034     -5.308549      0.867217
  H      -2.330245     -5.377318      0.417493
  H      -0.921236     -6.465306      2.918315
  H      -1.923945     -7.354344      1.728729
  C      -0.386319     -2.836709      0.284674
  C      -1.548894     -2.732358      1.274827
  C      -2.813137     -2.132758      0.628700
  C      -2.685423     -0.687579      0.117078
  C      -4.048774     -0.076717     -0.059841
  C      -4.679385      0.579881      1.007194
  C      -5.990957      1.036336      0.903758
  C      -6.727236      0.856944     -0.280736
  C      -8.129930      1.315110     -0.384735
  C      -8.637000      1.843284     -1.587610
  C      -9.961052      2.272854     -1.681535
  C     -10.809094      2.182805     -0.575550
  C     -10.320393      1.657926      0.625787
  C      -8.996376      1.229229      0.719384
  C      -6.088349      0.218636     -1.357899
  C      -4.776295     -0.239288     -1.247716
  C      -6.467262     -2.788701      2.030602
  C      -5.762488     -3.024229      3.377407
  C      -6.814310     -3.241831      4.484710
  C      -6.187199     -3.402065      5.873859
  C      -7.098955     -4.025717      6.894907
  C      -7.557809     -5.341048      6.721789
  C      -8.394299     -5.944501      7.654712
  C      -8.810485     -5.260752      8.813680
  C      -9.714967     -5.904350      9.790134
  C      -9.686998     -7.295920      9.991090
  C     -10.548908     -7.909560     10.895663
  C     -11.462266     -7.146409     11.625818
  C     -11.502119     -5.762421     11.441674
  C     -10.639757     -5.149101     10.534803
  C      -8.340255     -3.950000      8.994829
  C      -7.505816     -3.347025      8.052092
  C      -1.394068     -4.166436      7.564346
  C      -2.800974     -4.348994      6.972770
  C      -3.789296     -4.984900      7.996904
  C      -3.246750     -6.038017      8.979410
  C      -4.323007     -6.479747      9.938936
  C      -4.618655     -5.725240     11.082200
  C      -5.637152     -6.103595     11.954898
  C      -6.403806     -7.258986     11.720988
  C      -7.465532     -7.670935     12.665578
  C      -7.733378     -9.031533     12.912342
  C      -8.729222     -9.419259     13.810463
  C      -9.478281     -8.454061     14.485035
  C      -9.225074     -7.098195     14.246988
  C      -8.232125     -6.711766     13.347341
  C      -6.113204     -8.010366     10.570814
  C      -5.095329     -7.624741      9.697483
  H       0.509678     -3.251609      0.766902
  H      -0.129969     -1.840650     -0.102374
  H      -0.640524     -3.473383     -0.575001
  H      -1.227916     -2.012704      2.055199
  H      -3.600282     -2.166054      1.395732
  H      -3.161183     -2.789688     -0.185601
  H      -2.126764     -0.659460     -0.828429
  H      -2.110317     -0.098555      0.849561
  H      -4.126595      0.736372      1.937822
  H      -6.448086      1.558219      1.745690
  H      -7.976313      1.941216     -2.450338
  H     -10.330183      2.689068     -2.622319
  H     -11.845031      2.519586     -0.648853
  H     -10.976957      1.573331      1.493863
  H      -8.631768      0.796208      1.654527
  H      -6.640835      0.050144     -2.286246
  H      -4.312602     -0.753358     -2.095022
  H      -7.103971     -3.641762      1.751095
  H      -5.738081     -2.624198      1.226933
  H      -7.115577     -1.900754      2.087108
  H      -5.218165     -2.093192      3.618215
  H      -7.396152     -4.145119      4.240080
  H      -7.534769     -2.407142      4.480865
  H      -5.839201     -2.422652      6.241945
  H      -5.290432     -4.033117      5.749653
  H      -7.253329     -5.901570      5.832846
  H      -8.751710     -6.959225      7.473644
  H      -8.955499     -7.899698      9.453285
  H     -10.491017     -8.988264     11.049622
  H     -12.129897     -7.626023     12.342276
  H     -12.214943     -5.155479     12.003544
  H     -10.701593     -4.070533     10.379556
  H      -8.612997     -3.399876      9.898775
  H      -7.150031     -2.328418      8.225441
  H      -0.771795     -3.555845      6.899012
  H      -1.442856     -3.668370      8.546181
  H      -0.883181     -5.130852      7.704945
  H      -3.201243     -3.334991      6.795194
  H      -4.221066     -4.171030      8.602798
  H      -4.632435     -5.417974      7.438409
  H      -2.403820     -5.614606      9.547673
  H      -2.858434     -6.914188      8.440704
  H      -4.027309     -4.830982     11.299120
  H      -5.822580     -5.513102     12.853201
  H      -7.136219     -9.793018     12.409961
  H      -8.914175    -10.482039     13.992506
  H     -10.257727     -8.756382     15.188116
  H      -9.818317     -6.335173     14.751876
  H      -8.068954     -5.649982     13.140918
  H      -6.704430     -8.901681     10.349105
  H      -4.896378     -8.222721      8.805246
  N      -2.786285     -1.859460      4.402183
  H      -3.413663     -1.673059      5.191001
  H      -3.100161     -1.249200      3.640197
  H      -1.856258     -1.530288      4.681131
  N       0.343642     -3.991728      4.491527
  N      -0.763118     -4.083984      4.247243
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180369050445
  N      -1.893407     -3.970917      1.967537
  C      -1.653058     -5.226387      1.284881
  C      -1.819494     -6.391424      2.264523
  N      -2.981555     -6.155435      3.158986
  C      -4.270849     -6.268609      2.415385
  C      -5.321428     -5.408758      3.096820
  N      -4.764539     -4.082010      3.333087
  Mo     -2.791504     -4.072781      3.808955
  N      -2.839955     -4.997089      5.657301
  C      -2.323780     -6.351989      5.559641
  C      -2.982974     -7.038827      4.365997
  H      -2.553906     -6.955880      6.454906
  H      -1.219255     -6.378598      5.449685
  H      -4.034068     -7.228459      4.620141
  H      -2.508205     -8.004452      4.122440
  H      -6.219500     -5.393023      2.453816
  H      -5.634950     -5.894688      4.048061
  H      -4.101712     -5.885992      1.400771
  H      -4.578224     -7.327715      2.344630
  H      -0.632330     -5.305904      0.863474
  H      -2.339798     -5.367041      0.418184
  H      -0.935502     -6.468242      2.910317
  H      -1.938753     -7.346954      1.717015
  C      -0.384726     -2.832136      0.295297
  C      -1.550350     -2.728815      1.282153
  C      -2.812971     -2.129957      0.632454
  C      -2.684446     -0.684333      0.120924
  C      -4.048226     -0.075009     -0.060557
  C      -4.684286      0.580808      1.003759
  C      -5.994699      1.038528      0.894249
  C      -6.724374      0.860483     -0.293509
  C      -8.124495      1.322625     -0.404816
  C      -8.621284      1.849316     -1.610601
  C      -9.942329      2.282439     -1.712595
  C     -10.797652      2.197735     -0.611510
  C     -10.319236      1.674510      0.592795
  C      -8.998113      1.242281      0.694473
  C      -6.080299      0.222031     -1.367660
  C      -4.769442     -0.236457     -1.251527
  C      -6.473316     -2.772998      2.038265
  C      -5.764740     -3.014723      3.381341
  C      -6.811871     -3.235876      4.491176
  C      -6.178877     -3.401997      5.876297
  C      -7.087562     -4.029825      6.895648
  C      -7.546420     -5.344479      6.718117
  C      -8.387314     -5.949714      7.646047
  C      -8.808100     -5.268761      8.804074
  C      -9.723398     -5.912665      9.772302
  C      -9.700308     -7.304480      9.971332
  C     -10.574413     -7.918775     10.866055
  C     -11.494501     -7.156133     11.588787
  C     -11.529477     -5.771915     11.406712
  C     -10.655257     -5.157913     10.509338
  C      -8.335465     -3.959288      8.990624
  C      -7.495582     -3.354707      8.053237
  C      -1.398008     -4.189729      7.564984
  C      -2.805521     -4.359812      6.973327
  C      -3.797977     -4.991458      7.997281
  C      -3.256961     -6.043689      8.983209
  C      -4.329886     -6.479553      9.948241
  C      -4.622127     -5.719363     11.089703
  C      -5.632599     -6.097224     11.969665
  C      -6.393536     -7.258232     11.745673
  C      -7.442379     -7.673839     12.700573
  C      -7.688971     -9.034455     12.959584
  C      -8.671410     -9.426028     13.868204
  C      -9.428846     -8.464666     14.540709
  C      -9.196630     -7.108971     14.290806
  C      -8.216161     -6.718634     13.381523
  C      -6.107838     -8.013571     10.596418
  C      -5.098987     -7.628000      9.715409
  H       0.509304     -3.247877      0.779682
  H      -0.126518     -1.835682     -0.089313
  H      -0.636695     -3.467744     -0.566762
  H      -1.231709     -2.010090      2.064911
  H      -3.602952     -2.164748      1.396919
  H      -3.158296     -2.786934     -0.183815
  H      -2.122996     -0.656124     -0.824700
  H      -2.110277     -0.093852      0.855496
  H      -4.136261      0.737100      1.936784
  H      -6.455664      1.561504      1.734026
  H      -7.954685      1.942482     -2.469857
  H     -10.303463      2.697077     -2.655757
  H     -11.831265      2.537085     -0.691276
  H     -10.981663      1.593838      1.456859
  H      -8.641366      0.811132      1.632126
  H      -6.627118      0.055989     -2.298507
  H      -4.300926     -0.748705     -2.096760
  H      -7.107788     -3.626248      1.755380
  H      -5.746764     -2.601226      1.233948
  H      -7.124107     -1.887920      2.101823
  H      -5.218035     -2.085762      3.623536
  H      -7.394837     -4.138536      4.245768
  H      -7.531850     -2.401249      4.493183
  H      -5.828388     -2.424470      6.247758
  H      -5.283690     -4.032926      5.746285
  H      -7.240293     -5.902374      5.828893
  H      -8.746755     -6.963215      7.460618
  H      -8.962439     -7.908132      9.440500
  H     -10.519904     -8.997582     11.019054
  H     -12.170746     -7.636291     12.298282
  H     -12.247712     -5.165341     11.962670
  H     -10.713704     -4.079156     10.355034
  H      -8.612291     -3.411003      9.893758
  H      -7.139733     -2.336636      8.229940
  H      -0.771377     -3.583739      6.899544
  H      -1.442632     -3.693343      8.546312
  H      -0.895366     -5.157869      7.705969
  H      -3.198139     -3.342930      6.797298
  H      -4.229395     -4.175359      8.601254
  H      -4.641243     -5.423037      7.437338
  H      -2.411586     -5.620651      9.548206
  H      -2.871304     -6.923550      8.446420
  H      -4.032810     -4.822427     11.300041
  H      -5.814198     -5.503430     12.867085
  H      -7.085055     -9.792714     12.458634
  H      -8.839621    -10.488506     14.059911
  H     -10.198215     -8.770169     15.251590
  H      -9.796476     -6.349190     14.794313
  H      -8.068983     -5.657821     13.166792
  H      -6.695557     -8.908803     10.382301
  H      -4.901989     -8.230876      8.825041
  N      -2.790737     -1.859945      4.409607
  H      -3.423812     -1.672388      5.193314
  H      -3.094600     -1.247666      3.646717
  H      -1.862582     -1.536189      4.696877
  N       0.332834     -3.996744      4.492531
  N      -0.774425     -4.082800      4.248422
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180226964435
  N      -1.888534     -3.965761      1.959880
  C      -1.640363     -5.214274      1.269623
  C      -1.796687     -6.385069      2.242261
  N      -2.955059     -6.161357      3.145700
  C      -4.250861     -6.274034      2.411583
  C      -5.300490     -5.421288      3.104863
  N      -4.747334     -4.093434      3.341851
  Mo     -2.772153     -4.083164      3.804925
  N      -2.820268     -5.015473      5.646067
  C      -2.278762     -6.363296      5.537488
  C      -2.938280     -7.054686      4.346170
  H      -2.489347     -6.979259      6.432167
  H      -1.171947     -6.368675      5.414709
  H      -3.986477     -7.263555      4.606295
  H      -2.448530     -8.011703      4.093493
  H      -6.204244     -5.405541      2.468806
  H      -5.604606     -5.912730      4.056658
  H      -4.090802     -5.885840      1.397481
  H      -4.555245     -7.333065      2.338321
  H      -0.618630     -5.285227      0.846191
  H      -2.328456     -5.351460      0.404416
  H      -0.907326     -6.457632      2.881469
  H      -1.911417     -7.337591      1.692928
  C      -0.386872     -2.813101      0.286783
  C      -1.549777     -2.718631      1.281851
  C      -2.819057     -2.118136      0.642022
  C      -2.691196     -0.674163      0.126949
  C      -4.057278     -0.067928     -0.046017
  C      -4.685001      0.593386      1.019285
  C      -5.998407      1.043080      0.918002
  C      -6.738781      0.851996     -0.261991
  C      -8.140190      1.310702     -0.363507
  C      -8.648027      1.832787     -1.564995
  C      -9.970653      2.266654     -1.654950
  C     -10.816171      2.188423     -0.544792
  C     -10.326734      1.667732      0.654374
  C      -9.003874      1.233818      0.743437
  C      -6.101779      0.211043     -1.337415
  C      -4.788521     -0.240411     -1.229280
  C      -6.442500     -2.771584      2.038511
  C      -5.748299     -3.025941      3.387762
  C      -6.808709     -3.252454      4.487119
  C      -6.187064     -3.437662      5.878235
  C      -7.113278     -4.061103      6.890076
  C      -7.585762     -5.372147      6.706834
  C      -8.428795     -5.975988      7.632453
  C      -8.837883     -5.297312      8.793998
  C      -9.755303     -5.937110      9.762084
  C      -9.744018     -7.330277      9.962044
  C     -10.623457     -7.937261     10.857630
  C     -11.535002     -7.165740     11.581326
  C     -11.556498     -5.780145     11.399231
  C     -10.677854     -5.173719     10.500702
  C      -8.355399     -3.991415      8.984485
  C      -7.515163     -3.387856      8.049159
  C      -1.385624     -4.198489      7.553018
  C      -2.790462     -4.380628      6.962389
  C      -3.777541     -5.019343      7.983739
  C      -3.233607     -6.068017      8.970578
  C      -4.302936     -6.492827      9.940303
  C      -4.594570     -5.717631     11.072482
  C      -5.613648     -6.074596     11.951179
  C      -6.380889     -7.231786     11.737801
  C      -7.444431     -7.620012     12.688636
  C      -7.691296     -8.969839     12.981835
  C      -8.689417     -9.334851     13.884970
  C      -9.465755     -8.357264     14.515067
  C      -9.234945     -7.012569     14.229418
  C      -8.236172     -6.648414     13.328140
  C      -6.092020     -8.004897     10.599895
  C      -5.077964     -7.637429      9.717832
  H       0.514193     -3.230950      0.763714
  H      -0.133628     -1.813392     -0.093547
  H      -0.642355     -3.442233     -0.579199
  H      -1.229702     -2.005887      2.068473
  H      -3.603934     -2.149231      1.416371
  H      -3.174804     -2.776631     -0.171939
  H      -2.136542     -0.648727     -0.825186
  H      -2.110137     -0.081071      0.856999
  H      -4.127092      0.761685      1.946586
  H      -6.452535      1.573035      1.758193
  H      -7.989120      1.921619     -2.431149
  H     -10.340430      2.677686     -2.595093
  H     -11.850779      2.528262     -0.615332
  H     -10.981479      1.589313      1.523434
  H      -8.638009      0.803302      1.676471
  H      -6.653847      0.041521     -2.261823
  H      -4.324233     -0.751168     -2.073932
  H      -7.073456     -3.622355      1.740267
  H      -5.706716     -2.590834      1.242926
  H      -7.095367     -1.887799      2.103232
  H      -5.201962     -2.100056      3.642414
  H      -7.397645     -4.149178      4.227700
  H      -7.523286     -2.412178      4.490750
  H      -5.824151     -2.465989      6.256440
  H      -5.296432     -4.080500      5.751662
  H      -7.283802     -5.929142      5.816639
  H      -8.796945     -6.986581      7.443475
  H      -9.009504     -7.940863      9.433682
  H     -10.578194     -9.017109     11.012144
  H     -12.213890     -7.639952     12.292380
  H     -12.267375     -5.166480     11.956067
  H     -10.725383     -4.093424     10.346454
  H      -8.623755     -3.445952      9.889988
  H      -7.147229     -2.373597      8.231244
  H      -0.765033     -3.581943      6.891158
  H      -1.435014     -3.705281      8.535850
  H      -0.874864     -5.162590      7.689480
  H      -3.189523     -3.365928      6.788089
  H      -4.213149     -4.205265      8.586791
  H      -4.617773     -5.455219      7.425142
  H      -2.387977     -5.643003      9.528852
  H      -2.851761     -6.952353      8.439824
  H      -4.002923     -4.821581     11.272961
  H      -5.797772     -5.466318     12.839462
  H      -7.073474     -9.740831     12.514254
  H      -8.855813    -10.388450     14.105368
  H     -10.248228     -8.642442     15.220548
  H      -9.849901     -6.240676     14.698556
  H      -8.091726     -5.598125     13.082937
  H      -6.689700     -8.892902     10.390444
  H      -4.884757     -8.249420      8.833060
  N      -2.777002     -1.874317      4.417921
  H      -3.413908     -1.694711      5.201504
  H      -3.082167     -1.257871      3.658634
  H      -1.850729     -1.547558      4.709695
  N       0.357541     -4.000577      4.488878
  N      -0.749394     -4.096974      4.244603
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6457.273272464867
  N      -1.893720     -3.964355      1.962062
  C      -1.654082     -5.216312      1.272665
  C      -1.809704     -6.385103      2.250427
  N      -2.965734     -6.156093      3.155291
  C      -4.262108     -6.270046      2.422491
  C      -5.308951     -5.414091      3.115341
  N      -4.753296     -4.086026      3.348203
  Mo     -2.776199     -4.074647      3.809849
  N      -2.820879     -5.004952      5.653990
  C      -2.292211     -6.355943      5.550798
  C      -2.953074     -7.044901      4.359193
  H      -2.511863     -6.965494      6.446047
  H      -1.187178     -6.372149      5.434181
  H      -4.001413     -7.245858      4.618640
  H      -2.470267     -8.005378      4.109809
  H      -6.213659     -5.399906      2.480670
  H      -5.612335     -5.902586      4.069257
  H      -4.103158     -5.884662      1.406647
  H      -4.567934     -7.329705      2.352210
  H      -0.635514     -5.290471      0.843345
  H      -2.347303     -5.355484      0.410195
  H      -0.919502     -6.458421      2.889328
  H      -1.929033     -7.339951      1.702392
  C      -0.383890     -2.816220      0.294999
  C      -1.551239     -2.719007      1.281483
  C      -2.814531     -2.120425      0.632684
  C      -2.687423     -0.674556      0.121602
  C      -4.052377     -0.069149     -0.060200
  C      -4.686393      0.592188      1.001473
  C      -5.998377      1.044316      0.892975
  C      -6.731787      0.854559     -0.291036
  C      -8.133996      1.310818     -0.399697
  C      -8.638093      1.832023     -1.604928
  C      -9.961797      2.260895     -1.702265
  C     -10.812308      2.177698     -0.596736
  C     -10.326544      1.659391      0.606791
  C      -9.002778      1.231117      0.703559
  C      -6.089341      0.211428     -1.363050
  C      -4.776791     -0.241133     -1.247797
  C      -6.454875     -2.771864      2.048141
  C      -5.754031     -3.018642      3.395092
  C      -6.808869     -3.241427      4.499368
  C      -6.183383     -3.416205      5.888773
  C      -7.104974     -4.036553      6.905281
  C      -7.573458     -5.348964      6.728235
  C      -8.420881     -5.947983      7.654843
  C      -8.838514     -5.262788      8.811105
  C      -9.758755     -5.899436      9.779173
  C      -9.745609     -7.291465      9.982067
  C     -10.624863     -7.897589     10.877266
  C     -11.540351     -7.126392     11.596423
  C     -11.564783     -5.741793     11.410939
  C     -10.685329     -5.136025     10.513217
  C      -8.357839     -3.955711      8.996774
  C      -7.512707     -3.357025      8.060376
  C      -1.384762     -4.190682      7.565300
  C      -2.790588     -4.370184      6.971663
  C      -3.779472     -5.011384      7.991301
  C      -3.234782     -6.063254      8.973439
  C      -4.305763     -6.498648      9.939027
  C      -4.594553     -5.737966     11.081140
  C      -5.609158     -6.109698     11.959193
  C      -6.376687     -7.265854     11.733272
  C      -7.433846     -7.671504     12.684120
  C      -7.686283     -9.028788     12.950549
  C      -8.676813     -9.410570     13.855485
  C      -9.437344     -8.442557     14.516024
  C      -9.200634     -7.090201     14.257338
  C      -8.211546     -6.709575     13.352250
  C      -6.091873     -8.023656     10.584727
  C      -5.080080     -7.643133      9.704821
  H       0.511098     -3.232682      0.778861
  H      -0.126590     -1.817468     -0.085501
  H      -0.634175     -3.448387     -0.570509
  H      -1.234614     -2.003285      2.067655
  H      -3.604283     -2.155511      1.397584
  H      -3.159956     -2.777424     -0.183608
  H      -2.125667     -0.645202     -0.823691
  H      -2.115186     -0.082785      0.856459
  H      -4.135276      0.757996      1.931702
  H      -6.457604      1.573055      1.730629
  H      -7.975476      1.924635     -2.467329
  H     -10.328736      2.671366     -2.645124
  H     -11.847913      2.513598     -0.672919
  H     -10.985080      1.578799      1.473552
  H      -8.640064      0.803116      1.640286
  H      -6.637998      0.038174     -2.290793
  H      -4.309049     -0.755849     -2.090517
  H      -7.081987     -3.627077      1.755045
  H      -5.723765     -2.589980      1.249364
  H      -7.112224     -1.891484      2.113051
  H      -5.208206     -2.090700      3.643037
  H      -7.395076     -4.141006      4.247566
  H      -7.526137     -2.403589      4.500807
  H      -5.824563     -2.441716      6.261524
  H      -5.291645     -4.056027      5.762795
  H      -7.268214     -5.910353      5.840941
  H      -8.786169     -6.959992      7.470438
  H      -9.011555     -7.901779      9.454203
  H     -10.578580     -8.976841     11.033206
  H     -12.221834     -7.600316     12.305107
  H     -12.279021     -5.128554     11.964165
  H     -10.735329     -4.056725     10.356134
  H      -8.631586     -3.405154      9.899038
  H      -7.148862     -2.341074      8.237113
  H      -0.760741     -3.576440      6.903992
  H      -1.435455     -3.696681      8.549193
  H      -0.875302     -5.155569      7.702918
  H      -3.189602     -3.355070      6.799288
  H      -4.216875     -4.199761      8.597103
  H      -4.618730     -5.447315      7.429053
  H      -2.389198     -5.639503      9.536487
  H      -2.850384     -6.942789      8.435789
  H      -4.001581     -4.843693     11.291821
  H      -5.789835     -5.514274     12.856142
  H      -7.080008     -9.792210     12.459237
  H      -8.848933    -10.470454     14.053757
  H     -10.213202     -8.740482     15.223752
  H      -9.803340     -6.325416     14.750701
  H      -8.061299     -5.651691     13.129463
  H      -6.685849     -8.914038     10.368440
  H      -4.886925     -8.245275      8.813272
  N      -2.779267     -1.864071      4.415921
  H      -3.418118     -1.679579      5.195927
  H      -3.079199     -1.250052      3.652289
  H      -1.853244     -1.539349      4.710128
  N       0.348622     -3.996480      4.486983
  N      -0.758992     -4.085838      4.245013
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180080550191
  N      -1.901139     -3.962515      1.965172
  C      -1.673668     -5.219285      1.277087
  C      -1.828414     -6.385182      2.262049
  N      -2.981017     -6.148551      3.168997
  C      -4.278313     -6.264086      2.438209
  C      -5.321043     -5.403474      3.130549
  N      -4.761672     -4.075199      3.357498
  Mo     -2.781810     -4.062618      3.816874
  N      -2.821756     -4.990099      5.665197
  C      -2.311063     -6.345282      5.569540
  C      -2.973999     -7.030940      4.377709
  H      -2.543059     -6.945643      6.465611
  H      -1.208769     -6.376519      5.461321
  H      -4.022416     -7.220815      4.636327
  H      -2.500996     -7.996175      4.132941
  H      -6.227179     -5.391360      2.497953
  H      -5.623322     -5.887760      4.087490
  H      -4.120978     -5.882699      1.419906
  H      -4.586342     -7.324553      2.372177
  H      -0.659612     -5.298104      0.839558
  H      -2.374088     -5.361104      0.418523
  H      -0.936998     -6.459644      2.900443
  H      -1.954385     -7.343254      1.715923
  C      -0.379898     -2.821007      0.306415
  C      -1.553277     -2.719796      1.280945
  C      -2.808112     -2.123885      0.619774
  C      -2.682225     -0.675459      0.114069
  C      -4.045586     -0.071361     -0.079899
  C      -4.688229      0.590045      0.976686
  C      -5.998245      1.045349      0.858342
  C      -6.722111      0.857183     -0.331045
  C      -8.125452      1.309802     -0.449454
  C      -8.624620      1.829593     -1.659825
  C      -9.949814      2.251284     -1.767229
  C     -10.806956      2.161131     -0.668003
  C     -10.326059      1.646323      0.541528
  C      -9.001056      1.226123      0.648808
  C      -6.072223      0.210995     -1.398307
  C      -4.760633     -0.242896     -1.273327
  C      -6.472038     -2.771389      2.062240
  C      -5.761928     -3.007818      3.405810
  C      -6.808950     -3.225370      4.516891
  C      -6.177971     -3.385873      5.903644
  C      -7.092865     -4.001939      6.926773
  C      -7.555834     -5.316182      6.758386
  C      -8.409075     -5.908603      7.686486
  C      -8.838262     -5.214554      8.835449
  C      -9.762079     -5.846973      9.803693
  C      -9.746075     -7.237400     10.010591
  C     -10.624722     -7.842502     10.905474
  C     -11.545605     -7.071985     11.618603
  C     -11.574374     -5.688801     11.428483
  C     -10.694140     -5.083757     10.531668
  C      -8.360105     -3.905878      9.014375
  C      -7.508440     -3.313857      8.076400
  C      -1.383538     -4.179663      7.582570
  C      -2.790749     -4.355438      6.984767
  C      -3.782186     -5.000083      8.001969
  C      -3.236717     -6.056468      8.977578
  C      -4.310257     -6.506349      9.937032
  C      -4.595120     -5.766117     11.092665
  C      -5.603706     -6.158318     11.969190
  C      -6.371859     -7.312619     11.725566
  C      -7.420329     -7.742487     12.675638
  C      -7.681088     -9.109123     12.904513
  C      -8.661150     -9.514381     13.811158
  C      -9.399142     -8.561054     14.513474
  C      -9.153654     -7.199080     14.292608
  C      -8.178043     -6.795201     13.383065
  C      -6.092677     -8.048830     10.562562
  C      -5.083790     -7.650278      9.686207
  H       0.506528     -3.235521      0.799818
  H      -0.116869     -1.823652     -0.074365
  H      -0.623059     -3.457468     -0.558291
  H      -1.241322     -1.999887      2.066370
  H      -3.604402     -2.164418      1.371500
  H      -3.139204     -2.778844     -0.199484
  H      -2.110818     -0.640710     -0.821638
  H      -2.122298     -0.085461      0.855347
  H      -4.146455      0.752579      1.910794
  H      -6.464479      1.572421      1.692428
  H      -7.957093      1.927501     -2.517111
  H     -10.313030      2.660836     -2.713815
  H     -11.843943      2.491370     -0.751879
  H     -10.989665      1.562673      1.405201
  H      -8.642537      0.801753      1.590618
  H      -6.616256      0.032340     -2.330531
  H      -4.288200     -0.763173     -2.113341
  H      -7.093842     -3.632616      1.776269
  H      -5.747524     -2.587963      1.259003
  H      -7.135489     -1.895720      2.127626
  H      -5.216745     -2.077151      3.644441
  H      -7.391411     -4.128748      4.275658
  H      -7.529902     -2.390906      4.515505
  H      -5.824731     -2.407616      6.268853
  H      -5.284795     -4.021533      5.778160
  H      -7.246295     -5.883585      5.875031
  H      -8.770420     -6.922520      7.508502
  H      -9.012706     -7.847202      9.483180
  H     -10.576806     -8.920911     11.063325
  H     -12.230410     -7.545688     12.324125
  H     -12.293222     -5.076337     11.976912
  H     -10.747781     -4.005877     10.370701
  H      -8.641100     -3.348374      9.912175
  H      -7.150249     -2.295643      8.245638
  H      -0.754748     -3.568629      6.922048
  H      -1.436014     -3.684576      8.567959
  H      -0.875912     -5.145659      7.721756
  H      -3.189669     -3.339736      6.815092
  H      -4.222063     -4.191880      8.611578
  H      -4.620028     -5.435990      7.434571
  H      -2.391207     -5.634721      9.547417
  H      -2.848852     -6.929267      8.430419
  H      -4.000136     -4.874662     11.317692
  H      -5.779583     -5.581026     12.877893
  H      -7.091271     -9.860984     12.380651
  H      -8.841732    -10.582101     13.978415
  H     -10.165822     -8.876903     15.223716
  H      -9.738883     -6.445272     14.819226
  H      -8.019205     -5.727694     13.191760
  H      -6.681583     -8.942257     10.336386
  H      -4.890678     -8.238534      8.785381
  N      -2.781912     -1.849662      4.413199
  H      -3.423496     -1.658173      5.188055
  H      -3.074259     -1.239100      3.643487
  H      -1.856274     -1.527936      4.710956
  N       0.336173     -3.991173      4.484481
  N      -0.772282     -4.070567      4.245626
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.176782403314
  N      -1.878382     -3.967784      1.972852
  C      -1.624601     -5.206920      1.278893
  C      -1.778280     -6.381252      2.238229
  N      -2.944779     -6.165384      3.130791
  C      -4.232215     -6.274685      2.384837
  C      -5.292852     -5.427072      3.068378
  N      -4.741674     -4.100948      3.311512
  Mo     -2.775272     -4.091258      3.798830
  N      -2.847233     -5.025289      5.640869
  C      -2.289209     -6.373683      5.523152
  C      -2.932003     -7.067516      4.321976
  H      -2.504487     -7.003523      6.411905
  H      -1.170356     -6.365740      5.410080
  H      -3.985385     -7.292961      4.574865
  H      -2.427027     -8.019970      4.063955
  H      -6.188095     -5.409089      2.422989
  H      -5.607213     -5.919746      4.013353
  H      -4.063143     -5.880544      1.378075
  H      -4.530093     -7.331234      2.301852
  H      -0.600720     -5.274045      0.858136
  H      -2.307560     -5.335429      0.416262
  H      -0.893142     -6.453269      2.879018
  H      -1.882199     -7.324791      1.684717
  C      -0.376515     -2.811634      0.298405
  C      -1.540700     -2.720771      1.301551
  C      -2.822752     -2.123456      0.668828
  C      -2.697022     -0.681049      0.152224
  C      -4.067610     -0.079602     -0.012908
  C      -4.693795      0.584900      1.050212
  C      -6.008576      1.026368      0.945932
  C      -6.749365      0.827167     -0.234357
  C      -8.145506      1.289801     -0.340007
  C      -8.643251      1.810392     -1.538626
  C      -9.961425      2.258436     -1.628363
  C     -10.811197      2.194574     -0.520550
  C     -10.331638      1.670662      0.672671
  C      -9.012501      1.222893      0.761324
  C      -6.111537      0.186432     -1.304460
  C      -4.800155     -0.260408     -1.193564
  C      -6.409851     -2.766329      1.978783
  C      -5.735782     -3.024800      3.340336
  C      -6.809634     -3.236800      4.433049
  C      -6.191571     -3.411839      5.831621
  C      -7.121477     -4.032022      6.846674
  C      -7.580490     -5.351389      6.678236
  C      -8.416674     -5.952929      7.604514
  C      -8.831060     -5.263973      8.753896
  C      -9.741257     -5.897391      9.729942
  C      -9.734662     -7.292942      9.950210
  C     -10.619805     -7.885054     10.855262
  C     -11.526726     -7.097038     11.569944
  C     -11.538884     -5.709912     11.369209
  C     -10.657912     -5.119128     10.460269
  C      -8.365298     -3.949325      8.926928
  C      -7.534173     -3.348999      7.991384
  C      -1.433077     -4.204841      7.536468
  C      -2.832630     -4.391392      6.955684
  C      -3.818274     -5.027404      7.978155
  C      -3.274008     -6.068237      8.977646
  C      -4.333505     -6.490631      9.952289
  C      -4.627727     -5.713527     11.086423
  C      -5.634334     -6.077407     11.975257
  C      -6.383135     -7.245511     11.773859
  C      -7.428572     -7.650649     12.738677
  C      -7.642163     -8.998512     13.023820
  C      -8.624013     -9.383942     13.934672
  C      -9.422672     -8.427624     14.580322
  C      -9.225899     -7.086005     14.304173
  C      -8.238660     -6.700828     13.399151
  C      -6.092216     -8.016847     10.631329
  C      -5.094835     -7.641048      9.739064
  H       0.538221     -3.233949      0.768055
  H      -0.127646     -1.810790     -0.078946
  H      -0.635347     -3.434103     -0.570573
  H      -1.222664     -2.010567      2.088106
  H      -3.608277     -2.155762      1.461552
  H      -3.191014     -2.785441     -0.150869
  H      -2.149577     -0.658236     -0.816047
  H      -2.100805     -0.082250      0.880490
  H      -4.130347      0.765044      1.978832
  H      -6.461753      1.562326      1.784112
  H      -7.980410      1.889368     -2.404248
  H     -10.322900      2.669871     -2.565086
  H     -11.841630      2.545946     -0.591126
  H     -10.988849      1.600373      1.536824
  H      -8.653657      0.792833      1.691163
  H      -6.656283      0.018918     -2.224168
  H      -4.333970     -0.764551     -2.030902
  H      -7.040121     -3.613627      1.668920
  H      -5.657898     -2.586794      1.192408
  H      -7.061157     -1.880286      2.033872
  H      -5.182388     -2.103508      3.595915
  H      -7.402056     -4.136384      4.177560
  H      -7.522677     -2.392795      4.422759
  H      -5.828881     -2.433809      6.202659
  H      -5.296330     -4.059742      5.715173
  H      -7.260802     -5.915761      5.801750
  H      -8.771173     -6.971094      7.426462
  H      -8.999663     -7.918082      9.431185
  H     -10.579867     -8.965651     11.025893
  H     -12.208437     -7.558423     12.287649
  H     -12.244834     -5.083628     11.918586
  H     -10.699814     -4.037405     10.291000
  H      -8.642627     -3.392836      9.817572
  H      -7.175942     -2.327251      8.163774
  H      -0.823003     -3.595082      6.867651
  H      -1.474252     -3.705176      8.507110
  H      -0.923518     -5.168726      7.677115
  H      -3.233508     -3.378130      6.776565
  H      -4.253611     -4.208508      8.572965
  H      -4.656284     -5.464407      7.424118
  H      -2.435544     -5.635659      9.528395
  H      -2.886041     -6.958496      8.459669
  H      -4.048572     -4.812322     11.279992
  H      -5.818063     -5.465874     12.864897
  H      -7.008310     -9.756930     12.544565
  H      -8.761482    -10.432678     14.148826
  H     -10.193143     -8.730985     15.290251
  H      -9.857874     -6.328480     14.785539
  H      -8.121496     -5.659527     13.166694
  H      -6.678719     -8.908965     10.427637
  H      -4.902779     -8.254375      8.854163
  N      -2.800670     -1.883096      4.418289
  H      -3.461905     -1.702659      5.184122
  H      -3.085708     -1.271216      3.651102
  H      -1.884202     -1.551036      4.736849
  N       0.353696     -4.003444      4.517808
  N      -0.751960     -4.106842      4.260837
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.178836451786
  N      -1.886103     -3.964782      1.965386
  C      -1.640332     -5.205958      1.269370
  C      -1.792070     -6.380238      2.232468
  N      -2.954056     -6.161880      3.131439
  C      -4.244966     -6.270437      2.390789
  C      -5.300864     -5.422781      3.081055
  N      -4.748285     -4.097302      3.324570
  Mo     -2.776407     -4.087114      3.800397
  N      -2.833553     -5.024376      5.640324
  C      -2.292534     -6.375400      5.524424
  C      -2.942303     -7.061945      4.324739
  H      -2.513612     -6.999258      6.413693
  H      -1.178599     -6.380646      5.411466
  H      -3.994288     -7.277367      4.580130
  H      -2.447546     -8.017416      4.066795
  H      -6.200094     -5.404214      2.440351
  H      -5.610656     -5.916974      4.027641
  H      -4.080240     -5.875960      1.382343
  H      -4.545009     -7.327445      2.308915
  H      -0.619637     -5.274801      0.841566
  H      -2.330008     -5.335548      0.409444
  H      -0.904125     -6.454773      2.870386
  H      -1.902304     -7.325363      1.678443
  C      -0.380977     -2.809034      0.296598
  C      -1.547739     -2.717421      1.292728
  C      -2.823301     -2.118377      0.654116
  C      -2.699294     -0.672626      0.146960
  C      -4.068528     -0.068584     -0.024038
  C      -4.699520      0.593141      1.038846
  C      -6.013104      1.041250      0.931285
  C      -6.748979      0.849313     -0.252248
  C      -8.146029      1.312527     -0.362581
  C      -8.639722      1.830447     -1.566353
  C      -9.957854      2.271459     -1.665783
  C     -10.812488      2.204068     -0.562420
  C     -10.336980      1.686151      0.637944
  C      -9.018002      1.245252      0.736349
  C      -6.107939      0.208065     -1.322645
  C      -4.796355     -0.242890     -1.208746
  C      -6.441746     -2.770137      2.023259
  C      -5.746431     -3.027608      3.371720
  C      -6.802655     -3.252159      4.475072
  C      -6.170421     -3.428826      5.863523
  C      -7.085518     -4.057794      6.879584
  C      -7.539697     -5.376033      6.704963
  C      -8.375954     -5.982362      7.628475
  C      -8.796633     -5.299225      8.779991
  C      -9.713707     -5.937677      9.747645
  C      -9.701368     -7.331358      9.961132
  C     -10.590150     -7.931890     10.855673
  C     -11.509477     -7.154235     11.565128
  C     -11.529581     -5.768789     11.370316
  C     -10.643063     -5.169196     10.472698
  C      -8.331364     -3.986353      8.961281
  C      -7.497538     -3.381466      8.029063
  C      -1.406662     -4.223673      7.541282
  C      -2.809116     -4.393764      6.956404
  C      -3.802155     -5.022934      7.978590
  C      -3.266845     -6.069508      8.978388
  C      -4.335346     -6.485820      9.950053
  C      -4.625696     -5.709012     11.084096
  C      -5.639470     -6.065455     11.968898
  C      -6.401625     -7.224293     11.761744
  C      -7.455420     -7.619417     12.721350
  C      -7.693633     -8.967670     13.001790
  C      -8.681402     -9.342114     13.910990
  C      -9.458792     -8.374551     14.560628
  C      -9.236755     -7.031973     14.289138
  C      -8.246071     -6.658237     13.383584
  C      -6.114937     -7.996330     10.620137
  C      -5.107942     -7.629097      9.732419
  H       0.526372     -3.231483      0.771220
  H      -0.128567     -1.808438     -0.078615
  H      -0.635439     -3.432074     -0.572989
  H      -1.231636     -2.006608      2.080346
  H      -3.612538     -2.156899      1.434545
  H      -3.179527     -2.774446     -0.168546
  H      -2.144818     -0.642804     -0.812137
  H      -2.113419     -0.079989      0.881544
  H      -4.142076      0.764681      1.969709
  H      -6.470039      1.573140      1.769400
  H      -7.973255      1.910834     -2.428666
  H     -10.316215      2.679610     -2.607251
  H     -11.843243      2.549647     -0.640547
  H     -10.998226      1.615721      1.500742
  H      -8.662666      0.818910      1.671277
  H      -6.652997      0.040063     -2.246388
  H      -4.328659     -0.750960     -2.048063
  H      -7.069045     -3.622062      1.720249
  H      -5.704729     -2.582032      1.227949
  H      -7.098506     -1.889907      2.091521
  H      -5.196149     -2.103278      3.623652
  H      -7.390338     -4.153714      4.221813
  H      -7.520099     -2.414230      4.478108
  H      -5.811795     -2.452247      6.237931
  H      -5.275653     -4.067114      5.734363
  H      -7.223431     -5.935089      5.823651
  H      -8.730064     -6.998747      7.444755
  H      -8.959814     -7.948142      9.444093
  H     -10.544983     -9.011232     11.021093
  H     -12.195702     -7.622810     12.273943
  H     -12.246166     -5.150460     11.915429
  H     -10.691242     -4.089203     10.307433
  H      -8.611842     -3.434633      9.855445
  H      -7.144118     -2.360589      8.205201
  H      -0.786751     -3.618450      6.873755
  H      -1.445684     -3.727118      8.515204
  H      -0.906764     -5.192330      7.682342
  H      -3.200409     -3.376753      6.779045
  H      -4.234102     -4.202354      8.573809
  H      -4.642492     -5.453739      7.420987
  H      -2.424551     -5.645109      9.534381
  H      -2.884143     -6.960260      8.457432
  H      -4.036666     -4.814033     11.281544
  H      -5.820291     -5.455301     12.858788
  H      -7.075590     -9.733746     12.519576
  H      -8.839374    -10.392608     14.121024
  H     -10.233033     -8.668459     15.270345
  H      -9.851652     -6.266055     14.774159
  H      -8.108387     -5.613166     13.154086
  H      -6.708271     -8.884570     10.414607
  H      -4.916826     -8.243066      8.847821
  N      -2.795433     -1.880370      4.420996
  H      -3.449904     -1.700423      5.191828
  H      -3.084904     -1.266348      3.655927
  H      -1.875810     -1.551291      4.732282
  N       0.350803     -4.002734      4.499370
  N      -0.756532     -4.099302      4.249864
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.179631973930
  N      -1.887469     -3.962752      1.969598
  C      -1.641882     -5.208307      1.276738
  C      -1.794136     -6.380000      2.244882
  N      -2.954759     -6.158020      3.143846
  C      -4.246532     -6.270011      2.405016
  C      -5.299814     -5.418348      3.093612
  N      -4.746830     -4.091066      3.330584
  Mo     -2.775097     -4.079712      3.805656
  N      -2.835967     -5.013218      5.649220
  C      -2.292983     -6.363089      5.538960
  C      -2.942376     -7.054020      4.340789
  H      -2.513009     -6.982906      6.430137
  H      -1.180672     -6.367836      5.426921
  H      -3.993227     -7.268469      4.595639
  H      -2.447322     -8.009903      4.086778
  H      -6.200060     -5.403016      2.454387
  H      -5.607895     -5.908563      4.043280
  H      -4.083462     -5.880291      1.393831
  H      -4.547783     -7.328378      2.328466
  H      -0.622154     -5.278618      0.849676
  H      -2.331333     -5.342183      0.415654
  H      -0.906436     -6.451219      2.884197
  H      -1.904913     -7.329686      1.694268
  C      -0.377150     -2.809281      0.304411
  C      -1.546209     -2.716327      1.294708
  C      -2.817087     -2.120373      0.649698
  C      -2.690476     -0.675903      0.136293
  C      -4.058352     -0.074269     -0.040190
  C      -4.690014      0.591069      1.019740
  C      -6.003786      1.035689      0.910757
  C      -6.739519      0.837179     -0.271530
  C      -8.139773      1.293013     -0.380644
  C      -8.641744      1.811248     -1.583640
  C      -9.964216      2.246066     -1.678479
  C     -10.814802      2.171138     -0.572263
  C     -10.330944      1.652664      0.627078
  C      -9.007952      1.218541      0.721155
  C      -6.097885      0.192747     -1.340132
  C      -4.785699     -0.255365     -1.224559
  C      -6.432960     -2.769613      2.011886
  C      -5.744660     -3.019293      3.366579
  C      -6.808088     -3.234866      4.466193
  C      -6.184364     -3.405248      5.859573
  C      -7.109367     -4.020938      6.878733
  C      -7.570926     -5.338477      6.713159
  C      -8.415497     -5.933331      7.640948
  C      -8.836521     -5.238884      8.788066
  C      -9.753401     -5.868781      9.761876
  C      -9.742846     -7.261436      9.981127
  C     -10.625731     -7.855781     10.883236
  C     -11.538403     -7.072442     11.594535
  C     -11.557671     -5.687662     11.393654
  C     -10.676749     -5.094176     10.488291
  C      -8.365199     -3.926343      8.960461
  C      -7.523730     -3.332540      8.023350
  C      -1.414238     -4.196394      7.555366
  C      -2.816251     -4.380290      6.966427
  C      -3.803553     -5.021996      7.985510
  C      -3.257915     -6.068942      8.974656
  C      -4.322602     -6.502810      9.943141
  C      -4.610009     -5.742302     11.087653
  C      -5.617832     -6.116657     11.971420
  C      -6.377983     -7.276694     11.751159
  C      -7.425820     -7.690037     12.709494
  C      -7.663739     -9.045650     12.968995
  C      -8.646654     -9.437222     13.877112
  C      -9.417884     -8.479968     14.547243
  C      -9.196055     -7.129891     14.296472
  C      -8.211365     -6.739204     13.390888
  C      -6.094901     -8.032157     10.598614
  C      -5.092413     -7.648029      9.712914
  H       0.525611     -3.228576      0.784367
  H      -0.122777     -1.809037     -0.072763
  H      -0.628196     -3.436351     -0.564010
  H      -1.232298     -2.002584      2.081687
  H      -3.607073     -2.155125      1.426466
  H      -3.171099     -2.780744     -0.169718
  H      -2.133296     -0.648974     -0.819373
  H      -2.108529     -0.079453      0.869662
  H      -4.134348      0.766177      1.949386
  H      -6.461636      1.568960      1.746785
  H      -7.978819      1.898444     -2.447191
  H     -10.329267      2.655293     -2.618916
  H     -11.849032      2.511988     -0.646598
  H     -10.988924      1.576513      1.492452
  H      -8.646151      0.791734      1.655325
  H      -6.644051      0.017650     -2.263631
  H      -4.318056     -0.768211     -2.062602
  H      -7.057375     -3.623879      1.710175
  H      -5.692124     -2.585628      1.219380
  H      -7.091696     -1.889434      2.071461
  H      -5.195512     -2.093777      3.616153
  H      -7.396416     -4.135827      4.215691
  H      -7.524287     -2.394783      4.460474
  H      -5.822846     -2.427631      6.227308
  H      -5.291589     -4.050059      5.738910
  H      -7.254725     -5.906751      5.835611
  H      -8.773424     -6.950112      7.465192
  H      -9.007322     -7.881935      9.461958
  H     -10.581828     -8.934721     11.052586
  H     -12.220953     -7.536318     12.308740
  H     -12.269035     -5.065067     11.940355
  H     -10.723331     -4.014616     10.319137
  H      -8.644719     -3.366669      9.852322
  H      -7.164665     -2.312026      8.192295
  H      -0.796563     -3.583824      6.891208
  H      -1.461813     -3.699588      8.532892
  H      -0.904286     -5.160567      7.694859
  H      -3.217355     -3.366345      6.791768
  H      -4.242163     -4.208424      8.586486
  H      -4.640462     -5.459615      7.425659
  H      -2.416841     -5.640155      9.533007
  H      -2.869846     -6.951963      8.444802
  H      -4.021991     -4.846707     11.295142
  H      -5.795911     -5.520244     12.870030
  H      -7.050344     -9.803259     12.470359
  H      -8.805515    -10.494054     14.070100
  H     -10.188315     -8.786859     15.256385
  H      -9.806463     -6.372086     14.797623
  H      -8.073457     -5.686476     13.177173
  H      -6.685904     -8.922117     10.383931
  H      -4.902792     -8.249520      8.819999
  N      -2.792901     -1.870823      4.419281
  H      -3.447970     -1.688368      5.188054
  H      -3.080452     -1.258065      3.651743
  H      -1.873604     -1.542266      4.731546
  N       0.349772     -3.997044      4.506331
  N      -0.756953     -4.092628      4.255824
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180446954847
  N      -1.892872     -3.958697      1.958795
  C      -1.659607     -5.207290      1.260844
  C      -1.800219     -6.380515      2.237423
  N      -2.951639     -6.159096      3.150308
  C      -4.252296     -6.276142      2.424661
  C      -5.297388     -5.424846      3.125202
  N      -4.744388     -4.095683      3.356291
  Mo     -2.763515     -4.077713      3.810649
  N      -2.799469     -5.014382      5.652053
  C      -2.274755     -6.366185      5.546784
  C      -2.933504     -7.051500      4.351979
  H      -2.499433     -6.976654      6.439641
  H      -1.170136     -6.385383      5.434729
  H      -3.980716     -7.256101      4.611485
  H      -2.449053     -8.010173      4.099089
  H      -6.206574     -5.413266      2.496229
  H      -5.593597     -5.915792      4.080645
  H      -4.102032     -5.888169      1.408058
  H      -4.554686     -7.337308      2.354628
  H      -0.646549     -5.276398      0.817588
  H      -2.364647     -5.345169      0.406637
  H      -0.904276     -6.450173      2.870163
  H      -1.918902     -7.335034      1.687910
  C      -0.379206     -2.794047      0.304662
  C      -1.554254     -2.708350      1.283389
  C      -2.817528     -2.112357      0.629646
  C      -2.702331     -0.659632      0.136668
  C      -4.071466     -0.060751     -0.050132
  C      -4.712099      0.600319      1.008247
  C      -6.024817      1.054030      0.894045
  C      -6.753153      0.862623     -0.292450
  C      -8.155865      1.318001     -0.408699
  C      -8.653260      1.826425     -1.621755
  C      -9.976658      2.246606     -1.732028
  C     -10.834081      2.168073     -0.631344
  C     -10.354962      1.665404      0.581451
  C      -9.031368      1.245842      0.691294
  C      -6.104990      0.217074     -1.360691
  C      -4.790745     -0.233661     -1.240155
  C      -6.457488     -2.789452      2.065464
  C      -5.748429     -3.031871      3.408653
  C      -6.795953     -3.257531      4.518241
  C      -6.162715     -3.427778      5.903739
  C      -7.079335     -4.044557      6.924356
  C      -7.542633     -5.359104      6.755604
  C      -8.395460     -5.951153      7.680978
  C      -8.822191     -5.256851      8.828205
  C      -9.752230     -5.884817      9.793116
  C      -9.753303     -7.276641      9.998281
  C     -10.643572     -7.874695     10.888480
  C     -11.555919     -7.095409     11.600650
  C     -11.566430     -5.710754     11.413021
  C     -10.676110     -5.113188     10.519889
  C      -8.343327     -3.948299      9.007002
  C      -7.493779     -3.356576      8.071582
  C      -1.360462     -4.216229      7.566357
  C      -2.766706     -4.384328      6.971398
  C      -3.761196     -5.022191      7.988817
  C      -3.223477     -6.077015      8.974013
  C      -4.301185     -6.509061      9.935493
  C      -4.582824     -5.756318     11.084868
  C      -5.602518     -6.124801     11.959500
  C      -6.383741     -7.268999     11.722196
  C      -7.447560     -7.670417     12.668065
  C      -7.727373     -9.026781     12.912484
  C      -8.723730     -9.404325     13.813280
  C      -9.462166     -8.432959     14.492463
  C      -9.197601     -7.081343     14.256384
  C      -8.203411     -6.705080     13.354780
  C      -6.105753     -8.019262     10.566730
  C      -5.087824     -7.642699      9.690867
  H       0.512553     -3.212827      0.792376
  H      -0.121464     -1.791567     -0.065559
  H      -0.620834     -3.419236     -0.567803
  H      -1.246603     -1.994985      2.074566
  H      -3.613042     -2.163983      1.384350
  H      -3.146836     -2.760123     -0.195933
  H      -2.132271     -0.613338     -0.800712
  H      -2.144053     -0.074377      0.882701
  H      -4.165196      0.766935      1.940542
  H      -6.488518      1.584613      1.729319
  H      -7.985325      1.912982     -2.482083
  H     -10.338343      2.645125     -2.682220
  H     -11.869628      2.495739     -0.718384
  H     -11.018769      1.589459      1.444854
  H      -8.673987      0.828961      1.634752
  H      -6.649789      0.042494     -2.289822
  H      -4.317950     -0.747916     -2.080141
  H      -7.072461     -3.652889      1.770586
  H      -5.732231     -2.593930      1.265151
  H      -7.127729     -1.919253      2.136254
  H      -5.205168     -2.101071      3.652378
  H      -7.379363     -4.159622      4.271034
  H      -7.516245     -2.422935      4.523050
  H      -5.803950     -2.452413      6.272388
  H      -5.272220     -4.065897      5.774261
  H      -7.231992     -5.926631      5.874361
  H      -8.758262     -6.964810      7.502006
  H      -9.023860     -7.893501      9.474413
  H     -10.608714     -8.954260     11.045561
  H     -12.247400     -7.563298     12.304274
  H     -12.278531     -5.091061     11.960259
  H     -10.715722     -4.033752     10.360633
  H      -8.624678     -3.389536      9.901826
  H      -7.134596     -2.338477      8.241599
  H      -0.731501     -3.609532      6.904244
  H      -1.408285     -3.720506      8.548089
  H      -0.858649     -5.184839      7.707502
  H      -3.160055     -3.366655      6.800934
  H      -4.199521     -4.209483      8.592615
  H      -4.599284     -5.455098      7.422150
  H      -2.378238     -5.657897      9.542009
  H      -2.839664     -6.957193      8.436075
  H      -3.979726     -4.871137     11.304242
  H      -5.776979     -5.535882     12.862045
  H      -7.138512     -9.793670     12.407024
  H      -8.917516    -10.463913     13.993800
  H     -10.241898     -8.727583     15.197561
  H      -9.781806     -6.313219     14.765214
  H      -8.030861     -5.646363     13.151236
  H      -6.707603     -8.902223     10.342754
  H      -4.899565     -8.239411      8.794177
  N      -2.779679     -1.870054      4.425079
  H      -3.427140     -1.690860      5.199258
  H      -3.074204     -1.254240      3.659796
  H      -1.857008     -1.542980      4.728863
  N       0.357360     -3.996021      4.480761
  N      -0.752020     -4.081668      4.241389
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180402733733
  N      -1.901186     -3.949975      1.963379
  C      -1.669516     -5.198105      1.263859
  C      -1.819394     -6.369442      2.235976
  N      -2.970893     -6.143333      3.146642
  C      -4.269495     -6.251564      2.418850
  C      -5.310797     -5.396003      3.119558
  N      -4.752814     -4.070355      3.354842
  Mo     -2.774355     -4.064906      3.812116
  N      -2.822625     -5.008186      5.651273
  C      -2.299765     -6.358964      5.542475
  C      -2.958254     -7.038530      4.345388
  H      -2.525160     -6.971453      6.433752
  H      -1.196140     -6.379105      5.429500
  H      -4.005433     -7.241252      4.602994
  H      -2.475591     -7.996287      4.090128
  H      -6.218240     -5.378846      2.489711
  H      -5.610852     -5.886952      4.072990
  H      -4.114819     -5.863512      1.403978
  H      -4.577327     -7.310088      2.345881
  H      -0.656072     -5.272076      0.825038
  H      -2.369441     -5.331347      0.407506
  H      -0.927650     -6.443249      2.869910
  H      -1.939606     -7.322262      1.684964
  C      -0.380176     -2.798227      0.314204
  C      -1.555549     -2.703494      1.289778
  C      -2.812917     -2.106392      0.632913
  C      -2.683158     -0.659524      0.127387
  C      -4.047352     -0.058513     -0.063187
  C      -4.686584      0.608581      0.991535
  C      -6.001193      1.048813      0.875765
  C      -6.731199      0.843233     -0.308139
  C      -8.137335      1.284038     -0.422835
  C      -8.645564      1.799625     -1.629345
  C      -9.973975      2.216424     -1.729834
  C     -10.825011      2.125137     -0.626668
  C     -10.334732      1.611254      0.577462
  C      -9.006126      1.195649      0.677546
  C      -6.083415      0.195858     -1.373495
  C      -4.768845     -0.247091     -1.251284
  C      -6.462904     -2.751428      2.069793
  C      -5.752577     -3.003258      3.409925
  C      -6.797670     -3.231886      4.520457
  C      -6.159121     -3.409013      5.901905
  C      -7.071684     -4.027913      6.923334
  C      -7.528442     -5.344653      6.757012
  C      -8.376227     -5.938442      7.684196
  C      -8.808573     -5.242924      8.828953
  C      -9.735329     -5.872004      9.794889
  C      -9.709332     -7.258511     10.020896
  C     -10.595581     -7.856700     10.913425
  C     -11.531874     -7.083098     11.605935
  C     -11.569659     -5.703999     11.397110
  C     -10.682138     -5.106056     10.502989
  C      -8.338225     -3.931799      9.004506
  C      -7.488556     -3.339560      8.069348
  C      -1.384217     -4.216651      7.571460
  C      -2.789998     -4.382731      6.972882
  C      -3.784729     -5.025043      7.987279
  C      -3.248456     -6.085983      8.964155
  C      -4.322955     -6.520417      9.926891
  C      -4.592488     -5.775672     11.082910
  C      -5.606738     -6.147413     11.961054
  C      -6.395070     -7.286501     11.720515
  C      -7.449414     -7.693380     12.672829
  C      -7.729131     -9.051596     12.908495
  C      -8.714372     -9.434758     13.816845
  C      -9.442424     -8.467196     14.512065
  C      -9.178226     -7.113649     14.284802
  C      -8.194732     -6.731696     13.375908
  C      -6.131904     -8.026749     10.556723
  C      -5.118607     -7.647438      9.677901
  H       0.506476     -3.220280      0.803797
  H      -0.115851     -1.798383     -0.055551
  H      -0.623221     -3.424290     -0.558221
  H      -1.246598     -1.988959      2.080590
  H      -3.608146     -2.143933      1.391637
  H      -3.151480     -2.762759     -0.188484
  H      -2.113589     -0.627412     -0.812898
  H      -2.118824     -0.066608      0.868483
  H      -4.139357      0.783802      1.922022
  H      -6.466065      1.578571      1.707488
  H      -7.982950      1.900303     -2.488516
  H     -10.344128      2.624970     -2.672243
  H     -11.864499      2.452882     -0.704452
  H     -10.993340      1.526784      1.444291
  H      -8.638951      0.771847      1.615596
  H      -6.632172      0.005267     -2.300741
  H      -4.299049     -0.772636     -2.088739
  H      -7.081919     -3.610680      1.773114
  H      -5.738977     -2.555342      1.268824
  H      -7.128956     -1.878693      2.144945
  H      -5.205525     -2.076016      3.656853
  H      -7.382963     -4.132631      4.271172
  H      -7.516383     -2.396389      4.531176
  H      -5.795283     -2.435361      6.272410
  H      -5.271303     -4.048494      5.765918
  H      -7.214724     -5.913099      5.877160
  H      -8.733028     -6.953972      7.507542
  H      -8.958104     -7.870021      9.515509
  H     -10.537866     -8.930865     11.089127
  H     -12.219115     -7.550785     12.312110
  H     -12.300492     -5.088838     11.928901
  H     -10.742732     -4.031822     10.326879
  H      -8.622657     -3.372578      9.898157
  H      -7.133584     -2.319981      8.237840
  H      -0.752311     -3.604662      6.913504
  H      -1.434897     -3.725898      8.557198
  H      -0.883370     -5.185832      7.709695
  H      -3.181652     -3.364184      6.805109
  H      -4.219671     -4.215468      8.596095
  H      -4.623994     -5.453557      7.420572
  H      -2.400161     -5.671731      9.530180
  H      -2.869857     -6.964254      8.421268
  H      -3.982637     -4.895407     11.305179
  H      -5.770264     -5.566193     12.869490
  H      -7.147754     -9.815844     12.390659
  H      -8.907693    -10.495803     13.990770
  H     -10.213331     -8.766259     15.223060
  H      -9.754676     -6.348288     14.806409
  H      -8.022733     -5.670815     13.179271
  H      -6.741980     -8.903626     10.329068
  H      -4.940627     -8.237024      8.775499
  N      -2.779211     -1.861693      4.434436
  H      -3.425781     -1.682702      5.209118
  H      -3.069392     -1.241485      3.672511
  H      -1.856477     -1.541272      4.739969
  N       0.346523     -3.996253      4.488610
  N      -0.761756     -4.079171      4.247278
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180018344947
  N      -1.879081     -3.959209      1.958241
  C      -1.642438     -5.207155      1.260043
  C      -1.782872     -6.382478      2.234484
  N      -2.937907     -6.164680      3.144073
  C      -4.237125     -6.284105      2.415357
  C      -5.286557     -5.435276      3.112134
  N      -4.735377     -4.103153      3.341104
  Mo     -2.756215     -4.082140      3.804509
  N      -2.800934     -5.018241      5.647818
  C      -2.265032     -6.370080      5.542242
  C      -2.918799     -7.060097      4.344829
  H      -2.487843     -6.985902      6.433880
  H      -1.155635     -6.379915      5.433328
  H      -3.968578     -7.272620      4.600582
  H      -2.426167     -8.017365      4.092872
  H      -6.195626     -5.426459      2.480796
  H      -5.583554     -5.927467      4.068257
  H      -4.084850     -5.895204      1.399192
  H      -4.537019     -7.345971      2.345114
  H      -0.627933     -5.274635      0.819234
  H      -2.345591     -5.344260      0.404809
  H      -0.888023     -6.451667      2.868999
  H      -1.897891     -7.336071      1.683814
  C      -0.363189     -2.785378      0.309673
  C      -1.541796     -2.707281      1.285106
  C      -2.807191     -2.115485      0.629751
  C      -2.698234     -0.660640      0.136894
  C      -4.074659     -0.066230     -0.042347
  C      -4.716959      0.581530      1.022552
  C      -6.033270      1.033193      0.918827
  C      -6.763830      0.852678     -0.264861
  C      -8.168205      1.306877     -0.370273
  C      -8.669671      1.814912     -1.581137
  C      -9.993120      2.230532     -1.686302
  C     -10.846793      2.149994     -0.580375
  C     -10.363956      1.647723      0.630759
  C      -9.040333      1.231027      0.734864
  C      -6.114205      0.220962     -1.340502
  C      -4.795787     -0.226985     -1.229073
  C      -6.445564     -2.803141      2.037241
  C      -5.741133     -3.039041      3.385315
  C      -6.793439     -3.259680      4.492242
  C      -6.165018     -3.424190      5.881204
  C      -7.086547     -4.035325      6.903993
  C      -7.548292     -5.352028      6.743012
  C      -8.408365     -5.938868      7.669446
  C      -8.837077     -5.238317      8.812323
  C      -9.764716     -5.863630      9.781573
  C      -9.773236     -7.256804      9.989199
  C     -10.663081     -7.851859     10.883006
  C     -11.561670     -7.068310     11.600587
  C     -11.561554     -5.681941     11.412788
  C     -10.675929     -5.087765     10.513088
  C      -8.358887     -3.927460      8.983581
  C      -7.507511     -3.340163      8.045586
  C      -1.364730     -4.217003      7.557864
  C      -2.770969     -4.386205      6.966660
  C      -3.765306     -5.023072      7.983508
  C      -3.227812     -6.077780      8.971749
  C      -4.305236     -6.506785      9.935056
  C      -4.580376     -5.756587     11.087443
  C      -5.598828     -6.123520     11.964958
  C      -6.385143     -7.263962     11.727758
  C      -7.446929     -7.667601     12.676737
  C      -7.717133     -9.023702     12.924343
  C      -8.715630     -9.405586     13.823074
  C      -9.467258     -8.438789     14.496363
  C      -9.212135     -7.087383     14.257819
  C      -8.213943     -6.706660     13.359968
  C      -6.115579     -8.009457     10.567521
  C      -5.098794     -7.634627      9.689551
  H       0.531090     -3.201568      0.799180
  H      -0.109495     -1.779756     -0.058882
  H      -0.599362     -3.409560     -0.563743
  H      -1.240350     -1.993761      2.077231
  H      -3.603354     -2.170964      1.386939
  H      -3.135583     -2.764347     -0.196932
  H      -2.130542     -0.609482     -0.806642
  H      -2.136945     -0.074668      0.884028
  H      -4.167416      0.739999      1.953506
  H      -6.496391      1.555941      1.761336
  H      -8.004470      1.898953     -2.449150
  H     -10.358501      2.625121     -2.637959
  H     -11.881969      2.471914     -0.665438
  H     -11.025097      1.565826      1.493444
  H      -8.680110      0.809780      1.673066
  H      -6.655858      0.063466     -2.265712
  H      -4.318582     -0.723050     -2.071746
  H      -7.059203     -3.669263      1.742792
  H      -5.715757     -2.611329      1.239097
  H      -7.117969     -1.931940      2.100997
  H      -5.199409     -2.106495      3.627627
  H      -7.376069     -4.162814      4.246996
  H      -7.514395     -2.425042      4.490667
  H      -5.807034     -2.447784      6.245010
  H      -5.273851     -4.064835      5.757941
  H      -7.229452     -5.925520      5.867799
  H      -8.769639     -6.954845      7.496553
  H      -9.049623     -7.876648      9.465041
  H     -10.635071     -8.932435     11.041315
  H     -12.250098     -7.533780     12.308933
  H     -12.261172     -5.058844     11.965360
  H     -10.707003     -4.006597     10.354338
  H      -8.643844     -3.362763      9.873959
  H      -7.149246     -2.320205      8.209997
  H      -0.741348     -3.613459      6.893649
  H      -1.407383     -3.718421      8.533938
  H      -0.862707     -5.185976      7.699711
  H      -3.165861     -3.368034      6.795219
  H      -4.204710     -4.207956      8.585851
  H      -4.604027     -5.456585      7.415676
  H      -2.381707     -5.658736      9.539178
  H      -2.845110     -6.960687      8.435330
  H      -3.972901     -4.875204     11.307036
  H      -5.767106     -5.537163     12.870207
  H      -7.119630     -9.787766     12.422155
  H      -8.901763    -10.464830     14.005644
  H     -10.250305     -8.737230     15.198475
  H      -9.806985     -6.322488     14.761670
  H      -8.050483     -5.649382     13.153591
  H      -6.728104     -8.884152     10.339510
  H      -4.918419     -8.227613      8.789483
  N      -2.780438     -1.873408      4.419936
  H      -3.436591     -1.693067      5.187122
  H      -3.067420     -1.259770      3.651687
  H      -1.861332     -1.544759      4.733776
  N       0.363717     -4.001509      4.485236
  N      -0.746520     -4.082910      4.241696
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180520361738
  N      -1.892815     -3.951446      1.962027
  C      -1.657968     -5.197063      1.259572
  C      -1.798268     -6.372899      2.231470
  N      -2.950787     -6.154846      3.143066
  C      -4.249933     -6.268366      2.416000
  C      -5.295694     -5.418586      3.117169
  N      -4.744065     -4.090888      3.353874
  Mo     -2.764422     -4.076335      3.810838
  N      -2.807885     -5.019669      5.649365
  C      -2.277666     -6.368898      5.538367
  C      -2.932950     -7.051911      4.340326
  H      -2.501001     -6.983366      6.427853
  H      -1.173325     -6.383337      5.426531
  H      -3.979809     -7.260652      4.597138
  H      -2.445107     -8.007580      4.084103
  H      -6.202483     -5.403607      2.487443
  H      -5.593799     -5.912492      4.068597
  H      -4.097928     -5.877795      1.401694
  H      -4.552293     -7.328586      2.342319
  H      -0.644614     -5.264637      0.816738
  H      -2.362264     -5.331313      0.405379
  H      -0.903301     -6.442404      2.864374
  H      -1.913871     -7.325947      1.680017
  C      -0.378042     -2.782400      0.311014
  C      -1.554320     -2.699441      1.290740
  C      -2.817864     -2.102472      0.637738
  C      -2.695351     -0.652136      0.138334
  C      -4.061837     -0.052428     -0.051486
  C      -4.702437      0.612865      1.004431
  C      -6.016085      1.057335      0.889749
  C      -6.745091      0.855021     -0.295024
  C      -8.150345      1.299242     -0.409703
  C      -8.654666      1.812682     -1.618095
  C      -9.980946      2.231492     -1.720689
  C     -10.834164      2.144949     -0.617790
  C     -10.348044      1.634938      0.589408
  C      -9.021629      1.217291      0.691824
  C      -6.096413      0.208125     -1.361752
  C      -4.781916     -0.236440     -1.240258
  C      -6.454422     -2.783756      2.058840
  C      -5.748902     -3.027282      3.404015
  C      -6.800566     -3.253576      4.510383
  C      -6.171112     -3.424948      5.897879
  C      -7.091484     -4.039304      6.917975
  C      -7.552590     -5.355598      6.753604
  C      -8.404620     -5.946040      7.680646
  C      -8.834105     -5.247751      8.824523
  C      -9.763555     -5.872882      9.791955
  C      -9.758271     -7.263096     10.009560
  C     -10.646983     -7.856983     10.904044
  C     -11.564475     -7.075159     11.607816
  C     -11.582273     -5.692217     11.407033
  C     -10.693258     -5.098838     10.509933
  C      -8.359027     -3.937001      8.998095
  C      -7.509674     -3.347304      8.061573
  C      -1.368192     -4.223621      7.565037
  C      -2.774357     -4.393581      6.970755
  C      -3.765416     -5.036267      7.987112
  C      -3.224766     -6.093975      8.966651
  C      -4.296237     -6.524710      9.933169
  C      -4.568134     -5.773742     11.085786
  C      -5.583879     -6.139195     11.964601
  C      -6.369882     -7.279119     11.728984
  C      -7.433442     -7.675863     12.676694
  C      -7.715827     -9.030733     12.923182
  C      -8.716716     -9.405007     13.820884
  C      -9.457772     -8.431787     14.494479
  C      -9.190026     -7.081421     14.257050
  C      -8.190750     -6.708419     13.359095
  C      -6.099799     -8.028268     10.571147
  C      -5.087057     -7.654001      9.690627
  H       0.515015     -3.204106      0.797123
  H      -0.119607     -1.778553     -0.055283
  H      -0.620157     -3.403628     -0.564944
  H      -1.247734     -1.987823      2.084425
  H      -3.612831     -2.147021      1.397629
  H      -3.154018     -2.754339     -0.186586
  H      -2.124491     -0.613021     -0.800413
  H      -2.134665     -0.062336      0.882706
  H      -4.155977      0.786235      1.935499
  H      -6.481192      1.587233      1.722833
  H      -7.990226      1.908742     -2.477708
  H     -10.347925      2.637104     -2.665316
  H     -11.871946      2.473471     -0.697797
  H     -11.008512      1.554010      1.455737
  H      -8.658270      0.796686      1.632200
  H      -6.643910      0.020964     -2.290012
  H      -4.310101     -0.757455     -2.078645
  H      -7.069456     -3.646568      1.762192
  H      -5.727005     -2.588707      1.260152
  H      -7.124211     -1.913087      2.128012
  H      -5.206426     -2.096703      3.650560
  H      -7.383820     -4.155481      4.260950
  H      -7.520808     -2.418719      4.513459
  H      -5.810617     -2.449986      6.266014
  H      -5.281124     -4.065383      5.770817
  H      -7.238766     -5.926304      5.875605
  H      -8.764756     -6.961475      7.505550
  H      -9.023140     -7.881308      9.494403
  H     -10.605958     -8.934769     11.072436
  H     -12.253399     -7.539831     12.315757
  H     -12.298876     -5.070523     11.947249
  H     -10.738077     -4.020990     10.340462
  H      -8.642504     -3.375147      9.890272
  H      -7.151881     -2.327907      8.228416
  H      -0.740103     -3.610411      6.906516
  H      -1.417333     -3.731975      8.549810
  H      -0.864838     -5.191714      7.700614
  H      -3.168740     -3.375723      6.804507
  H      -4.201515     -4.225420      8.594326
  H      -4.604533     -5.467665      7.422552
  H      -2.376306     -5.676844      9.529605
  H      -2.846232     -6.974602      8.426457
  H      -3.962029     -4.891433     11.302970
  H      -5.752254     -5.550797     12.868611
  H      -7.126221     -9.799432     12.420938
  H      -8.912683    -10.463622     14.002785
  H     -10.241635     -8.723959     15.196532
  H      -9.776183     -6.311746     14.761505
  H      -8.017249     -5.650846     13.152847
  H      -6.707003     -8.905988     10.347566
  H      -4.906932     -8.248622      8.791257
  N      -2.783252     -1.871871      4.436017
  H      -3.436423     -1.695898      5.206757
  H      -3.072410     -1.252767      3.672032
  H      -1.862806     -1.546030      4.747940
  N       0.356537     -4.001063      4.488315
  N      -0.752485     -4.081763      4.246508
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180256385826
  N      -1.899999     -3.947317      1.966221
  C      -1.670502     -5.195055      1.264377
  C      -1.817023     -6.367682      2.235269
  N      -2.967153     -6.143691      3.148759
  C      -4.268596     -6.253348      2.423623
  C      -5.309630     -5.398679      3.127623
  N      -4.750245     -4.071435      3.358818
  Mo     -2.771153     -4.064435      3.816075
  N      -2.820038     -5.008894      5.656053
  C      -2.292713     -6.361970      5.545783
  C      -2.951086     -7.041282      4.347929
  H      -2.518288     -6.979907      6.437672
  H      -1.184164     -6.379402      5.433058
  H      -3.999958     -7.247461      4.606732
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  H      -6.221218     -5.383640      2.499545
  H      -5.606495     -5.889743      4.085110
  H      -4.117556     -5.865287      1.407126
  H      -4.575755     -7.312523      2.352185
  H      -0.658963     -5.268279      0.822265
  H      -2.372780     -5.327546      0.410157
  H      -0.924373     -6.441126      2.867731
  H      -1.936953     -7.319875      1.683414
  C      -0.376815     -2.791901      0.324059
  C      -1.556359     -2.700163      1.292248
  C      -2.812026     -2.108788      0.629427
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  C      -4.055660     -0.064615     -0.066344
  C      -4.698731      0.596625      0.989582
  C      -6.016611      1.034870      0.872587
  C      -6.744999      0.833930     -0.313906
  C      -8.149180      1.282372     -0.431934
  C      -8.646475      1.796185     -1.641846
  C      -9.971003      2.217303     -1.750609
  C     -10.829385      2.132441     -0.652004
  C     -10.350464      1.620110      0.555359
  C      -9.025433      1.200505      0.664132
  C      -6.092510      0.193134     -1.379750
  C      -4.775940     -0.248929     -1.256575
  C      -6.458351     -2.752587      2.069004
  C      -5.748405     -3.002189      3.410307
  C      -6.793647     -3.225452      4.521959
  C      -6.153283     -3.403780      5.903180
  C      -7.068802     -4.018266      6.925372
  C      -7.531544     -5.334751      6.761264
  C      -8.382853     -5.924442      7.687866
  C      -8.815341     -5.224172      8.829002
  C      -9.745512     -5.848436      9.794507
  C      -9.719140     -7.234009     10.027668
  C     -10.608095     -7.827434     10.920327
  C     -11.549779     -7.050010     11.604099
  C     -11.588671     -5.671842     11.387464
  C     -10.697232     -5.078554     10.494069
  C      -8.339780     -3.913232      9.002373
  C      -7.484770     -3.325525      8.068255
  C      -1.376861     -4.220233      7.573469
  C      -2.783618     -4.382571      6.977868
  C      -3.777839     -5.023685      7.993912
  C      -3.245020     -6.089131      8.966354
  C      -4.320791     -6.525819      9.928159
  C      -4.580682     -5.790147     11.094952
  C      -5.596261     -6.166456     11.971552
  C      -6.395572     -7.301087     11.718692
  C      -7.446512     -7.716467     12.672073
  C      -7.723272     -9.078783     12.897890
  C      -8.698760     -9.469227     13.812841
  C      -9.420882     -8.504906     14.524189
  C      -9.161481     -7.147720     14.305274
  C      -8.187255     -6.758503     13.390142
  C      -6.141431     -8.032027     10.544500
  C      -5.127321     -7.647893      9.667188
  H       0.506179     -3.213219      0.818615
  H      -0.110921     -1.791068     -0.043100
  H      -0.614276     -3.417790     -0.549528
  H      -1.253449     -1.983273      2.082838
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  H      -3.144096     -2.765797     -0.193198
  H      -2.115924     -0.624388     -0.817826
  H      -2.123680     -0.066381      0.868131
  H      -4.149990      0.772921      1.922472
  H      -6.483295      1.564163      1.705577
  H      -7.977722      1.887836     -2.501003
  H     -10.332526      2.622219     -2.697229
  H     -11.865670      2.461669     -0.737785
  H     -11.015179      1.537999      1.416095
  H      -8.667135      0.777126      1.603867
  H      -6.635609      0.014884     -2.307738
  H      -4.300408     -0.762757     -2.094149
  H      -7.078354     -3.610916      1.775117
  H      -5.734690     -2.560117      1.266913
  H      -7.122764     -1.879051      2.141461
  H      -5.199784     -2.075310      3.654478
  H      -7.382733     -4.124935      4.274729
  H      -7.509660     -2.386766      4.531937
  H      -5.783561     -2.429480      6.272406
  H      -5.267336     -4.049361      5.767214
  H      -7.219930     -5.905864      5.883266
  H      -8.743423     -6.940183      7.513259
  H      -8.965518     -7.848664      9.527740
  H     -10.549898     -8.900875     11.102100
  H     -12.240982     -7.514247     12.308970
  H     -12.324076     -5.053877     11.911999
  H     -10.759134     -4.005217     10.311162
  H      -8.623066     -3.351078      9.893744
  H      -7.125325     -2.305719      8.234833
  H      -0.744876     -3.611895      6.913944
  H      -1.424680     -3.727729      8.557378
  H      -0.878575     -5.190705      7.712972
  H      -3.173520     -3.363312      6.810646
  H      -4.208361     -4.215862      8.605558
  H      -4.618529     -5.447044      7.428280
  H      -2.395196     -5.680158      9.532774
  H      -2.869636     -6.965625      8.419151
  H      -3.960355     -4.915150     11.327550
  H      -5.750510     -5.594232     12.889229
  H      -7.144783     -9.840657     12.368616
  H      -8.888634    -10.533140     13.979923
  H     -10.183765     -8.809655     15.240549
  H      -9.733658     -6.384824     14.839586
  H      -8.017132     -5.694716     13.202081
  H      -6.757589     -8.906753     10.308745
  H      -4.955943     -8.230838      8.756870
  N      -2.781850     -1.861124      4.441563
  H      -3.431133     -1.684262      5.213681
  H      -3.070418     -1.240453      3.679160
  H      -1.861274     -1.538742      4.751063
  N       0.351064     -3.997115      4.491703
  N      -0.759071     -4.074715      4.252018
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180554369014
  N      -1.894783     -3.948930      1.962935
  C      -1.659313     -5.195172      1.260623
  C      -1.801946     -6.369786      2.231124
  N      -2.952902     -6.150525      3.143274
  C      -4.252951     -6.263485      2.418034
  C      -5.295565     -5.411461      3.120693
  N      -4.741984     -4.082875      3.352584
  Mo     -2.764425     -4.071764      3.810389
  N      -2.814467     -5.015916      5.649765
  C      -2.280001     -6.363992      5.538752
  C      -2.933872     -7.047937      4.340356
  H      -2.500931     -6.979931      6.428656
  H      -1.174896     -6.375276      5.425801
  H      -3.980382     -7.258899      4.596868
  H      -2.443653     -8.002666      4.083727
  H      -6.205175     -5.398666      2.493461
  H      -5.590486     -5.903013      4.075607
  H      -4.102329     -5.874909      1.402830
  H      -4.557287     -7.323424      2.346243
  H      -0.646386     -5.263835      0.820065
  H      -2.361035     -5.329283      0.405279
  H      -0.908222     -6.439429      2.863919
  H      -1.917963     -7.323080      1.679856
  C      -0.375898     -2.783720      0.317957
  C      -1.553611     -2.698530      1.292144
  C      -2.814236     -2.103818      0.636118
  C      -2.690447     -0.655416      0.132100
  C      -4.058612     -0.058274     -0.055630
  C      -4.697484      0.606964      1.000676
  C      -6.013587      1.047380      0.888701
  C      -6.745782      0.842559     -0.293434
  C      -8.152714      1.284347     -0.404446
  C      -8.662690      1.793155     -1.613023
  C      -9.991000      2.206680     -1.713110
  C     -10.840335      2.120327     -0.606694
  C     -10.348659      1.613403      0.599491
  C      -9.020266      1.200225      0.698788
  C      -6.098022      0.197337     -1.360627
  C      -4.781770     -0.244545     -1.241963
  C      -6.452189     -2.772519      2.058728
  C      -5.744483     -3.017585      3.402168
  C      -6.792218     -3.242804      4.511302
  C      -6.157082     -3.417773      5.894853
  C      -7.075135     -4.029640      6.917017
  C      -7.535952     -5.345970      6.755360
  C      -8.391235     -5.933018      7.682764
  C      -8.823003     -5.231526      8.824485
  C      -9.752996     -5.853937      9.792577
  C      -9.743361     -7.242757     10.016314
  C     -10.633009     -7.834160     10.911007
  C     -11.554050     -7.051035     11.610023
  C     -11.574734     -5.669344     11.404168
  C     -10.685732     -5.078540     10.506211
  C      -8.347837     -3.920888      8.995504
  C      -7.493995     -3.334700      8.058967
  C      -1.378224     -4.220088      7.567302
  C      -2.783856     -4.389887      6.972036
  C      -3.777025     -5.034454      7.986410
  C      -3.237385     -6.093487      8.964445
  C      -4.311377     -6.526969      9.927727
  C      -4.578421     -5.783217     11.085776
  C      -5.594445     -6.151797     11.962845
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  C      -7.725628     -9.047281     12.905289
  C      -8.718982     -9.427674     13.806382
  C      -9.454482     -8.459112     14.492063
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  C      -8.195971     -6.727848     13.362905
  C      -6.124315     -8.027458     10.554420
  C      -5.109689     -7.650993      9.676475
  H       0.512170     -3.206195      0.807344
  H      -0.114083     -1.780667     -0.046399
  H      -0.615471     -3.404960     -0.558028
  H      -1.249077     -1.985910      2.085369
  H      -3.608775     -2.144929      1.396156
  H      -3.151579     -2.759117     -0.185844
  H      -2.121387     -0.618869     -0.809297
  H      -2.127203     -0.062966      0.874365
  H      -4.148115      0.782926      1.929866
  H      -6.477169      1.578299      1.722404
  H      -8.001293      1.887245     -2.476946
  H     -10.362692      2.607436     -2.658914
  H     -11.879552      2.443897     -0.685230
  H     -11.006157      1.529481      1.465998
  H      -8.652470      0.780056      1.636994
  H      -6.645245      0.013653     -2.286168
  H      -4.310016     -0.762579     -2.080337
  H      -7.068799     -3.634022      1.763818
  H      -5.726701     -2.578674      1.258387
  H      -7.120215     -1.900829      2.128716
  H      -5.199983     -2.088271      3.647352
  H      -7.377961     -4.143266      4.262914
  H      -7.510289     -2.406340      4.518661
  H      -5.791188     -2.444226      6.262814
  H      -5.270544     -4.060872      5.762359
  H      -7.219527     -5.919621      5.879144
  H      -8.750921     -6.948666      7.509880
  H      -9.003055     -7.861833      9.506590
  H     -10.588338     -8.910666     11.084489
  H     -12.242149     -7.513376     12.319253
  H     -12.292880     -5.046614     11.941409
  H     -10.732458     -4.001626     10.332992
  H      -8.633599     -3.356667      9.885911
  H      -7.136077     -2.315265      8.223764
  H      -0.750789     -3.609167      6.907994
  H      -1.427344     -3.727204      8.550174
  H      -0.874786     -5.188231      7.705286
  H      -3.178792     -3.372163      6.805373
  H      -4.216176     -4.224967      8.594948
  H      -4.615233     -5.466832      7.418386
  H      -2.389543     -5.677440      9.530098
  H      -2.857575     -6.972264      8.422213
  H      -3.966313     -4.905395     11.309767
  H      -5.756743     -5.570713     12.872222
  H      -7.139713     -9.812278     12.393903
  H      -8.913135    -10.487390     13.981519
  H     -10.232423     -8.755974     15.196826
  H      -9.770308     -6.340966     14.777779
  H      -8.023002     -5.668534     13.164644
  H      -6.737551     -8.900882     10.324051
  H      -4.934247     -8.239305      8.772527
  N      -2.780975     -1.868280      4.437680
  H      -3.432545     -1.694079      5.209505
  H      -3.070755     -1.246924      3.675506
  H      -1.860556     -1.543607      4.749143
  N       0.356535     -3.997388      4.493151
  N      -0.751892     -4.080642      4.249619
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180369757416
  N      -1.893837     -3.948964      1.964295
  C      -1.670449     -5.191998      1.255823
  C      -1.805586     -6.370145      2.225790
  N      -2.956256     -6.152214      3.140938
  C      -4.256367     -6.263301      2.414608
  C      -5.301682     -5.413668      3.118011
  N      -4.746894     -4.087639      3.355426
  Mo     -2.765461     -4.073887      3.813719
  N      -2.806798     -5.022123      5.651918
  C      -2.286664     -6.375198      5.539459
  C      -2.940830     -7.051486      4.337229
  H      -2.520971     -6.990387      6.427162
  H      -1.179880     -6.397744      5.435413
  H      -3.989694     -7.257976      4.593521
  H      -2.456067     -8.008836      4.079067
  H      -6.209011     -5.397136      2.488695
  H      -5.600435     -5.907784      4.069407
  H      -4.105592     -5.870911      1.400785
  H      -4.558463     -7.322883      2.338760
  H      -0.661541     -5.260490      0.801997
  H      -2.382904     -5.321483      0.408418
  H      -0.908174     -6.443194      2.855509
  H      -1.924529     -7.320101      1.670831
  C      -0.373054     -2.775744      0.321480
  C      -1.555310     -2.696229      1.295216
  C      -2.817841     -2.101642      0.636554
  C      -2.699490     -0.647775      0.146895
  C      -4.066638     -0.050921     -0.051223
  C      -4.716109      0.613406      1.000036
  C      -6.027880      1.060360      0.875368
  C      -6.746751      0.859121     -0.314915
  C      -8.151182      1.302130     -0.440508
  C      -8.645502      1.814635     -1.651969
  C      -9.971346      2.231088     -1.765526
  C     -10.833903      2.142494     -0.670743
  C     -10.357523      1.635322      0.540682
  C      -9.031405      1.220445      0.654098
  C      -6.090346      0.209573     -1.376609
  C      -4.777020     -0.234586     -1.245145
  C      -6.456285     -2.781018      2.060708
  C      -5.749093     -3.021646      3.406012
  C      -6.799024     -3.243590      4.515238
  C      -6.166875     -3.406728      5.903561
  C      -7.084036     -4.020277      6.926009
  C      -7.537239     -5.339217      6.766904
  C      -8.390094     -5.927854      7.691674
  C      -8.828239     -5.224953      8.828433
  C      -9.759131     -5.848473      9.793428
  C      -9.755721     -7.238337     10.012594
  C     -10.650034     -7.831093     10.902254
  C     -11.571644     -7.048785     11.598969
  C     -11.585779     -5.666039     11.397655
  C     -10.691387     -5.073890     10.505304
  C      -8.359996     -3.911558      8.997503
  C      -7.510901     -3.323699      8.062845
  C      -1.366616     -4.237332      7.571943
  C      -2.772917     -4.399350      6.975371
  C      -3.767465     -5.038959      7.991448
  C      -3.229428     -6.098710      8.972213
  C      -4.300348     -6.531226      9.939534
  C      -4.565527     -5.788439     11.100247
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  C      -6.365385     -7.299043     11.742672
  C      -7.423242     -7.706887     12.695019
  C      -7.707491     -9.066454     12.922366
  C      -8.701705     -9.452049     13.824767
  C      -9.433075     -8.485158     14.524153
  C      -9.163917     -7.130212     14.306175
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  C      -6.102088     -8.038953     10.576050
  C      -5.093263     -7.658644      9.692768
  H       0.518491     -3.199657      0.811616
  H      -0.111943     -1.770443     -0.040005
  H      -0.610236     -3.393507     -0.558166
  H      -1.254615     -1.984534      2.090838
  H      -3.618641     -2.155341      1.390666
  H      -3.144195     -2.748993     -0.194633
  H      -2.120772     -0.600583     -0.787187
  H      -2.147254     -0.060594      0.899376
  H      -4.177707      0.785258      1.935388
  H      -6.500072      1.590250      1.704992
  H      -7.973768      1.913270     -2.504266
  H     -10.330501      2.636665     -2.711817
  H     -11.871262      2.469686     -0.758939
  H     -11.024994      1.555452      1.402700
  H      -8.675198      0.803149      1.598337
  H      -6.631741      0.018009     -2.308804
  H      -4.299381     -0.757692     -2.079600
  H      -7.066578     -3.647882      1.763243
  H      -5.728808     -2.581767      1.261372
  H      -7.131538     -1.913797      2.130377
  H      -5.204813     -2.090909      3.648374
  H      -7.381135     -4.148290      4.271341
  H      -7.521309     -2.409872      4.514817
  H      -5.810092     -2.429089      6.268089
  H      -5.274658     -4.045427      5.778801
  H      -7.216540     -5.912487      5.894038
  H      -8.743711     -6.945876      7.520244
  H      -9.021325     -7.857840      9.499194
  H     -10.612894     -8.908937     11.070018
  H     -12.269329     -7.513025     12.299641
  H     -12.305296     -5.044148     11.932357
  H     -10.735212     -3.996474     10.334166
  H      -8.650526     -3.345284      9.883683
  H      -7.160016     -2.301325      8.225466
  H      -0.733427     -3.629295      6.913528
  H      -1.414806     -3.745078      8.556724
  H      -0.869017     -5.207751      7.709334
  H      -3.163594     -3.380170      6.810285
  H      -4.201133     -4.227522      8.598326
  H      -4.606946     -5.466226      7.425529
  H      -2.380831     -5.683507      9.536021
  H      -2.850560     -6.979500      8.430221
  H      -3.956403     -4.909144     11.321846
  H      -5.739038     -5.579510     12.893409
  H      -7.124876     -9.831136     12.400376
  H      -8.899834    -10.514113     13.990314
  H     -10.211989     -8.786436     15.229734
  H      -9.743079     -6.364590     14.830746
  H      -7.996106     -5.685296     13.214557
  H      -6.708346     -8.917514     10.350682
  H      -4.917018     -8.248400      8.788754
  N      -2.789514     -1.870964      4.443858
  H      -3.451535     -1.694012      5.206579
  H      -3.067262     -1.252090      3.676891
  H      -1.872859     -1.546729      4.767306
  N       0.352065     -4.013178      4.487611
  N      -0.759085     -4.074880      4.248290
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180551824163
  N      -1.892885     -3.948045      1.959817
  C      -1.657472     -5.192150      1.254360
  C      -1.795613     -6.369457      2.224073
  N      -2.945937     -6.154738      3.140649
  C      -4.249120     -6.268031      2.418209
  C      -5.292434     -5.418660      3.124702
  N      -4.739594     -4.090081      3.358520
  Mo     -2.759460     -4.077263      3.811476
  N      -2.802772     -5.024334      5.647997
  C      -2.265197     -6.372022      5.534667
  C      -2.921830     -7.055279      4.337338
  H      -2.482364     -6.991175      6.425245
  H      -1.159379     -6.380454      5.418143
  H      -3.968379     -7.269280      4.596584
  H      -2.429721     -8.009010      4.078770
  H      -6.203992     -5.404777      2.498416
  H      -5.585690     -5.913035      4.079839
  H      -4.101524     -5.877450      1.402173
  H      -4.552500     -7.328310      2.346003
  H      -0.644697     -5.258198      0.810345
  H      -2.362582     -5.324838      0.400627
  H      -0.898861     -6.438840      2.854500
  H      -1.911247     -7.321633      1.671409
  C      -0.379026     -2.776429      0.312284
  C      -1.555791     -2.695128      1.290142
  C      -2.818380     -2.099432      0.636981
  C      -2.696269     -0.649562      0.136040
  C      -4.064523     -0.052206     -0.052076
  C      -4.704674      0.611358      1.004611
  C      -6.020945      1.052081      0.892202
  C      -6.752177      0.848367     -0.290778
  C      -8.158211      1.292129     -0.403494
  C      -8.663916      1.802624     -1.611951
  C      -9.990390      2.219712     -1.714007
  C     -10.842471      2.135309     -0.609629
  C     -10.355034      1.628479      0.598048
  C      -9.028328      1.212094      0.699737
  C      -6.103564      0.204018     -1.358515
  C      -4.786873     -0.237420     -1.239409
  C      -6.448431     -2.779966      2.062917
  C      -5.743156     -3.025198      3.407827
  C      -6.795127     -3.250866      4.514105
  C      -6.165021     -3.430467      5.900691
  C      -7.089844     -4.041405      6.919298
  C      -7.558300     -5.355672      6.753195
  C      -8.411879     -5.944222      7.679550
  C      -8.837316     -5.245703      8.823950
  C      -9.769088     -5.869008      9.789793
  C      -9.763308     -7.258030     10.007996
  C     -10.655154     -7.851377     10.899006
  C     -11.576659     -7.070071     11.598603
  C     -11.594423     -5.688106     11.397839
  C     -10.701820     -5.095161     10.504368
  C      -8.356426     -3.936680      8.998846
  C      -7.504084     -3.348928      8.063225
  C      -1.360527     -4.230963      7.564930
  C      -2.767060     -4.399134      6.969743
  C      -3.758214     -5.040833      7.986431
  C      -3.220363     -6.101725      8.963597
  C      -4.293372     -6.529972      9.930296
  C      -4.559864     -5.779924     11.084708
  C      -5.579616     -6.140800     11.961956
  C      -6.373909     -7.276131     11.723551
  C      -7.438871     -7.669874     12.671018
  C      -7.720689     -9.023905     12.921908
  C      -8.719887     -9.394642     13.822009
  C      -9.460858     -8.419022     14.492581
  C      -9.194802     -7.069729     14.249862
  C      -8.196153     -6.700108     13.350541
  C      -6.109224     -8.024554     10.564191
  C      -5.093353     -7.654049      9.684514
  H       0.511415     -3.200068      0.799086
  H      -0.118570     -1.771778     -0.050791
  H      -0.620549     -3.395050     -0.565635
  H      -1.250788     -1.983935      2.084734
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  H      -3.154947     -2.752192     -0.185966
  H      -2.126189     -0.610556     -0.804014
  H      -2.134956     -0.058835      0.879938
  H      -4.155743      0.786718      1.934368
  H      -6.485688      1.581563      1.725743
  H      -8.000266      1.895916     -2.473267
  H     -10.358550      2.622235     -2.659327
  H     -11.880349      2.462123     -0.689478
  H     -11.014843      1.548613      1.465147
  H      -8.663536      0.792737      1.639844
  H      -6.651788      0.019451     -2.285716
  H      -4.314434     -0.754719     -2.078681
  H      -7.065667     -3.641393      1.767016
  H      -5.721248     -2.587161      1.263713
  H      -7.115995     -1.907386      2.131652
  H      -5.199488     -2.095589      3.654941
  H      -7.382620     -4.149563      4.262003
  H      -7.511618     -2.412662      4.520518
  H      -5.796455     -2.458256      6.271009
  H      -5.279156     -4.077395      5.771185
  H      -7.248322     -5.926539      5.874526
  H      -8.777457     -6.958109      7.503314
  H      -9.025025     -7.875936      9.496265
  H     -10.613760     -8.928301     11.067787
  H     -12.268912     -7.534592     12.303493
  H     -12.314214     -5.066781     11.934802
  H     -10.747286     -4.018334     10.334278
  H      -8.636376     -3.375108      9.891718
  H      -7.139999     -2.331256      8.231473
  H      -0.730768     -3.615965      6.907922
  H      -1.410455     -3.741575      8.551605
  H      -0.857762     -5.199392      7.699166
  H      -3.160495     -3.380859      6.803812
  H      -4.190476     -4.230936      8.595316
  H      -4.599020     -5.467913      7.422988
  H      -2.370240     -5.688440      9.526423
  H      -2.845232     -6.982122      8.421655
  H      -3.946640     -4.901688     11.304311
  H      -5.743332     -5.553733     12.867398
  H      -7.130226     -9.794153     12.422792
  H      -8.914381    -10.452604     14.008137
  H     -10.243842     -8.708270     15.196126
  H      -9.781193     -6.298519     14.751811
  H      -8.022854     -5.642947     13.141058
  H      -6.723548     -8.898335     10.337858
  H      -4.917782     -8.247655      8.783519
  N      -2.778116     -1.875381      4.445710
  H      -3.428400     -1.705351      5.219652
  H      -3.070451     -1.251319      3.687321
  H      -1.857839     -1.550380      4.756302
  N       0.364803     -3.999233      4.488483
  N      -0.744600     -4.083037      4.247579
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180149850881
  N      -1.901545     -3.944086      1.971227
  C      -1.665375     -5.193005      1.270948
  C      -1.804591     -6.365953      2.243620
  N      -2.955089     -6.146281      3.150382
  C      -4.249765     -6.264029      2.422412
  C      -5.293447     -5.413060      3.119779
  N      -4.745121     -4.082685      3.351372
  Mo     -2.770341     -4.064735      3.813815
  N      -2.825399     -5.005715      5.657556
  C      -2.294884     -6.353431      5.549437
  C      -2.941086     -7.039287      4.346987
  H      -2.523238     -6.964515      6.436386
  H      -1.191901     -6.368156      5.445748
  H      -3.986684     -7.248714      4.596986
  H      -2.451206     -7.993808      4.093111
  H      -6.198657     -5.404001      2.492111
  H      -5.588619     -5.903417      4.071524
  H      -4.097441     -5.877152      1.409518
  H      -4.550761     -7.325112      2.351220
  H      -0.654604     -5.260687      0.830055
  H      -2.367040     -5.331771      0.416521
  H      -0.914323     -6.429908      2.878543
  H      -1.916984     -7.322640      1.695358
  C      -0.375779     -2.780039      0.335885
  C      -1.558288     -2.694593      1.300990
  C      -2.815922     -2.103021      0.638988
  C      -2.690048     -0.655111      0.133302
  C      -4.058717     -0.058662     -0.059529
  C      -4.702801      0.607193      0.993074
  C      -6.019618      1.045536      0.873690
  C      -6.745888      0.842015     -0.312372
  C      -8.152065      1.284140     -0.431498
  C      -8.655808      1.790133     -1.645088
  C      -9.983537      2.202966     -1.753211
  C     -10.838566      2.117511     -0.651905
  C     -10.353429      1.610623      0.556504
  C      -9.025883      1.198795      0.664321
  C      -6.090835      0.200220     -1.374756
  C      -4.776218     -0.243879     -1.249262
  C      -6.468124     -2.784212      2.064047
  C      -5.751946     -3.022619      3.403560
  C      -6.790530     -3.249939      4.518954
  C      -6.146565     -3.418431      5.897190
  C      -7.056717     -4.026179      6.926483
  C      -7.516374     -5.344490      6.775547
  C      -8.376698     -5.922218      7.707179
  C      -8.814101     -5.209009      8.842119
  C      -9.748161     -5.819385      9.815889
  C      -9.742122     -7.207401     10.055547
  C     -10.630187     -7.784358     10.960778
  C     -11.548129     -6.987474     11.652992
  C     -11.567628     -5.607118     11.429612
  C     -10.679147     -5.030698     10.522096
  C      -8.336934     -3.897509      9.003037
  C      -7.476702     -3.321116      8.063185
  C      -1.386500     -4.208761      7.568537
  C      -2.793323     -4.379062      6.980055
  C      -3.782961     -5.029729      7.994193
  C      -3.239426     -6.092975      8.963192
  C      -4.313176     -6.537319      9.921457
  C      -4.577205     -5.808944     11.090097
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  C      -6.384720     -7.320068     11.703917
  C      -7.441318     -7.734718     12.647366
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  C      -8.722741     -9.485009     13.756580
  C      -9.441432     -8.523482     14.467407
  C      -9.163655     -7.168137     14.265681
  C      -8.177118     -6.778983     13.365642
  C      -6.125811     -8.045205     10.528823
  C      -5.112011     -7.658181      9.655616
  H       0.505269     -3.204567      0.830624
  H      -0.108613     -1.777566     -0.022698
  H      -0.609661     -3.399950     -0.542373
  H      -1.258741     -1.980306      2.094794
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  H      -3.152145     -2.761518     -0.183605
  H      -2.117938     -0.619925     -0.808691
  H      -2.127011     -0.060397      0.877821
  H      -4.157001      0.785420      1.925524
  H      -6.487559      1.576132      1.704687
  H      -7.989883      1.880310     -2.508748
  H     -10.350397      2.600400     -2.703550
  H     -11.877395      2.439173     -0.737455
  H     -11.015297      1.523840      1.415845
  H      -8.664444      0.779256      1.604069
  H      -6.628162      0.024432     -2.301308
  H      -4.298814     -0.757988     -2.084334
  H      -7.080018     -3.649959      1.773775
  H      -5.748652     -2.586693      1.259907
  H      -7.141228     -1.917550      2.136370
  H      -5.210670     -2.090088      3.643560
  H      -7.373599     -4.153156      4.276574
  H      -7.511151     -2.416643      4.529491
  H      -5.781395     -2.443064      6.260229
  H      -5.260999     -4.058579      5.759984
  H      -7.198536     -5.926666      5.903620
  H      -8.735697     -6.939336      7.542359
  H      -9.004653     -7.837095      9.550473
  H     -10.586517     -8.859870     11.147959
  H     -12.233239     -7.437828     12.370528
  H     -12.282860     -4.973785     11.961458
  H     -10.723077     -3.954343     10.336671
  H      -8.625316     -3.324581      9.888329
  H      -7.120103     -2.299923      8.219395
  H      -0.765074     -3.603965      6.904791
  H      -1.429915     -3.710909      8.545277
  H      -0.881773     -5.177592      7.709000
  H      -3.191335     -3.361110      6.816736
  H      -4.224779     -4.223296      8.607858
  H      -4.620510     -5.464594      7.424423
  H      -2.391589     -5.678734      9.531643
  H      -2.858235     -6.966015      8.413369
  H      -3.962754     -4.935267     11.326527
  H      -5.749864     -5.620969     12.881714
  H      -7.159958     -9.854166     12.327042
  H      -8.925948    -10.547052     13.910715
  H     -10.214613     -8.827919     15.171433
  H      -9.732200     -6.407096     14.799955
  H      -7.994685     -5.716494     13.188613
  H      -6.736164     -8.918012     10.289176
  H      -4.937620     -8.235197      8.744127
  N      -2.796825     -1.858913      4.437476
  H      -3.458880     -1.682804      5.200249
  H      -3.076678     -1.239567      3.669462
  H      -1.880120     -1.533372      4.761465
  N       0.347000     -3.991673      4.505451
  N      -0.761226     -4.068018      4.258588
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180577689083
  N      -1.894781     -3.945219      1.963522
  C      -1.662457     -5.188983      1.256719
  C      -1.801838     -6.365831      2.224450
  N      -2.951161     -6.149327      3.140775
  C      -4.253783     -6.261224      2.418513
  C      -5.295225     -5.410169      3.125518
  N      -4.740189     -4.081806      3.356012
  Mo     -2.761967     -4.071744      3.812425
  N      -2.810837     -5.020886      5.649942
  C      -2.275385     -6.369026      5.535800
  C      -2.929245     -7.050134      4.336346
  H      -2.496345     -6.988242      6.424929
  H      -1.169127     -6.379433      5.422402
  H      -3.975887     -7.263559      4.594133
  H      -2.437652     -8.003863      4.076825
  H      -6.207883     -5.397461      2.500805
  H      -5.587115     -5.902294      4.082436
  H      -4.106196     -5.871276      1.402709
  H      -4.558156     -7.320945      2.346259
  H      -0.651107     -5.256544      0.811474
  H      -2.367508     -5.320089      0.404092
  H      -0.906170     -6.437269      2.854533
  H      -1.918831     -7.317011      1.670522
  C      -0.375407     -2.775354      0.321780
  C      -1.554982     -2.693340      1.294814
  C      -2.816072     -2.099913      0.637858
  C      -2.694978     -0.650277      0.136343
  C      -4.063684     -0.056262     -0.055002
  C      -4.705071      0.610359      0.998842
  C      -6.021240      1.049007      0.883466
  C      -6.751355      0.839884     -0.299699
  C      -8.158671      1.279149     -0.414414
  C      -8.666854      1.785165     -1.624548
  C      -9.995554      2.196774     -1.727674
  C     -10.847066      2.110755     -0.623051
  C     -10.357105      1.607083      0.585013
  C      -9.028255      1.196370      0.687678
  C      -6.101467      0.192082     -1.364560
  C      -4.784776     -0.246918     -1.242466
  C      -6.449604     -2.771442      2.061629
  C      -5.740861     -3.014944      3.404809
  C      -6.787597     -3.236953      4.515462
  C      -6.150982     -3.410396      5.898641
  C      -7.069232     -4.019893      6.921648
  C      -7.527056     -5.337003      6.762961
  C      -8.383805     -5.922064      7.689315
  C      -8.820017     -5.217685      8.827390
  C      -9.753174     -5.837901      9.793840
  C      -9.748075     -7.226661     10.017032
  C     -10.641286     -7.816294     10.909449
  C     -11.560888     -7.031434     11.607178
  C     -11.577468     -5.649806     11.401665
  C     -10.685236     -5.060826     10.505601
  C      -8.347194     -3.906185      8.995837
  C      -7.492146     -3.321953      8.060077
  C      -1.374045     -4.231108      7.569973
  C      -2.779905     -4.397722      6.973856
  C      -3.774458     -5.042307      7.987759
  C      -3.235524     -6.102689      8.965622
  C      -4.309039     -6.536241      9.929635
  C      -4.572559     -5.795428     11.090723
  C      -5.587969     -6.164791     11.968606
  C      -6.382718     -7.298204     11.722844
  C      -7.442101     -7.702580     12.671215
  C      -7.728048     -9.059767     12.901581
  C      -8.724253     -9.441280     13.800176
  C      -9.457645     -8.473255     14.490423
  C      -9.185757     -7.120645     14.269912
  C      -8.190311     -6.740340     13.371823
  C      -6.123528     -8.035587     10.555214
  C      -5.109833     -7.658278      9.676500
  H       0.512338     -3.199590      0.811671
  H      -0.112665     -1.771002     -0.039390
  H      -0.613888     -3.393661     -0.556816
  H      -1.252829     -1.981309      2.089544
  H      -3.611657     -2.144455      1.396408
  H      -3.150372     -2.753862     -0.185838
  H      -2.123074     -0.610669     -0.802746
  H      -2.135963     -0.057710      0.880935
  H      -4.157341      0.789644      1.928734
  H      -6.486741      1.581742      1.715262
  H      -8.003768      1.879477     -2.486542
  H     -10.365846      2.595854     -2.674277
  H     -11.886606      2.432858     -0.703904
  H     -11.016234      1.524189      1.450768
  H      -8.661539      0.779533      1.627979
  H      -6.648118      0.003114     -2.291180
  H      -4.311389     -0.766972     -2.079046
  H      -7.066829     -3.632844      1.768861
  H      -5.724861     -2.579567      1.260209
  H      -7.116850     -1.899332      2.130528
  H      -5.194883     -2.085930      3.647295
  H      -7.374316     -4.137486      4.269307
  H      -7.505151     -2.399798      4.522170
  H      -5.783784     -2.436635      6.265127
  H      -5.265195     -4.055048      5.766264
  H      -7.206422     -5.912634      5.889855
  H      -8.741241     -6.938512      7.518344
  H      -9.009183     -7.847351      9.507998
  H     -10.600008     -8.892814     11.082421
  H     -12.251303     -7.492483     12.314986
  H     -12.294873     -5.025661     11.937589
  H     -10.728905     -3.983914     10.332641
  H      -8.637106     -3.339112      9.883031
  H      -7.136917     -2.301561      8.222563
  H      -0.744397     -3.619650      6.911862
  H      -1.422885     -3.740447      8.554374
  H      -0.872742     -5.200192      7.705998
  H      -3.173581     -3.379462      6.809091
  H      -4.212607     -4.233010      8.597130
  H      -4.613355     -5.472650      7.419111
  H      -2.387292     -5.687787      9.531197
  H      -2.856232     -6.981469      8.422404
  H      -3.957986     -4.919600     11.316603
  H      -5.747687     -5.585895     12.880091
  H      -7.144395     -9.824739     12.386134
  H      -8.922604    -10.501477     13.969409
  H     -10.238167     -8.771016     15.192876
  H      -9.765591     -6.354675     14.787979
  H      -8.012816     -5.680488     13.180219
  H      -6.738171     -8.907991     10.323468
  H      -4.936687     -8.244860      8.770664
  N      -2.780559     -1.870744      4.447768
  H      -3.435403     -1.699337      5.217368
  H      -3.065987     -1.246099      3.687209
  H      -1.861803     -1.548114      4.764871
  N       0.359234     -4.000461      4.494217
  N      -0.750039     -4.079257      4.251832
128
Coordinates from ORCA-job /scratch/magstr/orcajob__6006242-DZbE/orca E -6568.180476905667
  N      -1.892062     -3.947628      1.962346
  C      -1.656811     -5.192250      1.256627
  C      -1.791461     -6.370150      2.227533
  N      -2.942943     -6.156300      3.139319
  C      -4.241085     -6.270901      2.412501
  C      -5.287470     -5.423479      3.113773
  N      -4.739889     -4.095608      3.354839
  Mo     -2.760448     -4.078380      3.810789
  N      -2.803696     -5.024978      5.648795
  C      -2.270633     -6.372187      5.535433
  C      -2.923183     -7.054998      4.334641
  H      -2.493474     -6.988052      6.423235
  H      -1.166771     -6.383936      5.425312
  H      -3.969340     -7.267193      4.589409
  H      -2.432403     -8.008518      4.076979
  H      -6.191915     -5.408209      2.484412
  H      -5.585075     -5.919772      4.061566
  H      -4.089968     -5.879332      1.399731
  H      -4.541439     -7.331578      2.337503
  H      -0.645195     -5.256593      0.811190
  H      -2.363602     -5.326771      0.403949
  H      -0.895984     -6.435658      2.859934
  H      -1.903848     -7.324275      1.676121
  C      -0.379090     -2.768216      0.317884
  C      -1.558532     -2.692997      1.293551
  C      -2.822439     -2.099022      0.640034
  C      -2.700444     -0.648122      0.143106
  C      -4.068909     -0.048908     -0.046493
  C      -4.712903      0.613160      1.010078
  C      -6.027929      1.058407      0.895057
  C      -6.753686      0.861081     -0.290324
  C      -8.158905      1.307106     -0.406468
  C      -8.659100      1.819672     -1.615372
  C      -9.984866      2.236266     -1.723016
  C     -10.841712      2.149908     -0.623508
  C     -10.359811      1.641315      0.584956
  C      -9.033764      1.224579      0.691723
  C      -6.101115      0.218388     -1.357807
  C      -4.785919     -0.227601     -1.235999
  C      -6.452536     -2.786925      2.062177
  C      -5.747648     -3.034484      3.407469
  C      -6.800392     -3.267136      4.512913
  C      -6.170704     -3.451633      5.900412
  C      -7.095179     -4.064683      6.918339
  C      -7.564818     -5.379157      6.751771
  C      -8.415420     -5.968382      7.678776
  C      -8.835626     -5.270660      8.824452
  C      -9.762549     -5.892803      9.793044
  C      -9.757970     -7.281932     10.013850
  C     -10.646030     -7.871327     10.909941
  C     -11.563068     -7.085944     11.611198
  C     -11.578792     -5.704036     11.407844
  C     -10.689738     -5.115253     10.509898
  C      -8.353949     -3.961878      8.999392
  C      -7.506313     -3.373100      8.063024
  C      -1.355509     -4.235114      7.564289
  C      -2.762570     -4.399941      6.970165
  C      -3.751168     -5.039566      7.988786
  C      -3.215442     -6.105667      8.959899
  C      -4.286560     -6.530786      9.929322
  C      -4.544428     -5.782089     11.087080
  C      -5.565534     -6.137916     11.965094
  C      -6.370536     -7.266013     11.723888
  C      -7.441105     -7.650515     12.669652
  C      -7.739239     -9.002736     12.917571
  C      -8.743925     -9.363734     13.815960
  C      -9.473641     -8.379745     14.488228
  C      -9.191331     -7.032163     14.248406
  C      -8.188115     -6.672395     13.349931
  C      -6.113511     -8.013927     10.562010
  C      -5.095476     -7.648883      9.681874
  H       0.511421     -3.193050      0.805473
  H      -0.118979     -1.761435     -0.040606
  H      -0.617641     -3.383043     -0.563082
  H      -1.257357     -1.982399      2.089711
  H      -3.617364     -2.144533      1.399990
  H      -3.157644     -2.750587     -0.185091
  H      -2.127689     -0.606901     -0.796489
  H      -2.140289     -0.059436      0.890743
  H      -4.168135      0.783808      1.941637
  H      -6.495716      1.586855      1.728577
  H      -7.991725      1.913680     -2.473419
  H     -10.348668      2.639758     -2.669003
  H     -11.878961      2.476336     -0.707744
  H     -11.023457      1.560192      1.448616
  H      -8.673163      0.802178      1.631215
  H      -6.644673      0.039261     -2.286815
  H      -4.310338     -0.743450     -2.075179
  H      -7.066119     -3.650946      1.761006
  H      -5.723586     -2.587362      1.264230
  H      -7.125031     -1.917079      2.133977
  H      -5.206907     -2.103661      3.658440
  H      -7.386937     -4.165820      4.256603
  H      -7.518111     -2.429953      4.522067
  H      -5.801660     -2.481116      6.273542
  H      -5.284829     -4.098269      5.769874
  H      -7.257672     -5.949786      5.872484
  H      -8.781456     -6.982263      7.502388
  H      -9.023603     -7.903090      9.500481
  H     -10.606254     -8.948411     11.080802
  H     -12.253057     -7.547307     12.319631
  H     -12.294585     -5.079498     11.946133
  H     -10.733825     -4.038336     10.337964
  H      -8.628530     -3.401544      9.893508
  H      -7.140173     -2.355749      8.232094
  H      -0.725435     -3.624792      6.905932
  H      -1.404185     -3.742647      8.550246
  H      -0.854354     -5.204258      7.701568
  H      -3.154451     -3.381130      6.804915
  H      -4.176325     -4.230295      8.600892
  H      -4.594697     -5.460467      7.428616
  H      -2.361390     -5.698225      9.519678
  H      -2.847179     -6.986509      8.414481
  H      -3.924017     -4.908730     11.308027
  H      -5.723572     -5.551577     12.872479
  H      -7.157179     -9.779728     12.417299
  H      -8.951536    -10.420546     13.999672
  H     -10.260851     -8.661381     15.190403
  H      -9.769349     -6.254241     14.751434
  H      -8.002623     -5.616665     13.141727
  H      -6.736320     -8.881892     10.333768
  H      -4.926880     -8.240950      8.778216
  N      -2.786861     -1.875488      4.446379
  H      -3.444947     -1.705186      5.214070
  H      -3.072590     -1.252132      3.684866
  H      -1.869047     -1.549468      4.766292
  N       0.361893     -4.002887      4.492109
  N      -0.747715     -4.077958      4.249733
