130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.065733883005
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  N      -4.412375     -1.076958      5.759291
  H      -4.347847     -0.310337      5.103696
  H      -5.307394     -1.045315      6.227922
  H      -3.671315     -0.999675      6.442324
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.306090842481
  N      -2.571402     -3.619419      2.605312
  C      -1.606771     -4.652332      2.303220
  C      -1.905672     -5.979719      3.041989
  N      -3.326045     -6.119018      3.391701
  C      -4.120956     -6.363713      2.180704
  C      -5.588709     -5.998261      2.390099
  N      -5.766234     -4.606549      2.817771
  Mo     -4.102746     -4.117557      4.036109
  N      -3.774083     -5.110771      5.823924
  C      -3.961039     -6.540329      5.773915
  C      -3.529208     -7.170633      4.406294
  H      -5.030996     -6.747009      5.922877
  H      -3.441842     -7.047337      6.591851
  H      -4.311319     -7.856117      4.072719
  H      -2.616597     -7.760239      4.527175
  H      -6.119732     -6.193055      1.446120
  H      -5.990237     -6.692754      3.146557
  H      -3.718512     -5.712270      1.409553
  H      -4.044495     -7.407010      1.846897
  H      -0.584373     -4.333175      2.597823
  H      -1.568017     -4.842732      1.224634
  H      -1.330319     -5.981542      3.967899
  H      -1.568068     -6.823642      2.425897
  C      -0.936746      2.685368      2.211929
  C      -2.342969      2.825502      1.634542
  C      -3.436617      2.565015      2.665786
  O      -3.440250      1.183628      3.168839
  C      -4.069635      0.265339      2.411855
  O      -4.650410      0.542228      1.371319
  N      -4.112581     -0.975576      3.001062
  C      -4.241723     -2.113518      2.112457
  C      -2.929237     -2.684191      1.528367
  C      -3.282389     -3.313264      0.134486
  C      -2.145027     -3.301692     -0.891175
  C      -1.781287     -1.861622     -1.268480
  C      -1.967162     -0.918223     -0.070997
  C      -1.792933     -1.652638      1.259909
  C      -8.780642     -2.023949     11.438285
  C      -8.920246     -2.485293      9.987548
  C      -7.604329     -3.060830      9.474661
  O      -7.821191     -3.628231      8.140075
  C      -6.888446     -3.629041      7.218677
  O      -5.740674     -3.178284      7.318279
  N      -7.375935     -4.152235      6.055030
  C      -6.622132     -4.765293      4.991132
  C      -7.032870     -4.402707      3.549819
  C      -8.241448     -5.257612      3.086370
  C      -8.847569     -4.717552      1.792489
  C      -9.568889     -3.390281      2.057205
  C      -8.981252     -2.697100      3.291828
  C      -7.466265     -2.907002      3.422244
  C      -2.465336      3.511875      7.103904
  C      -3.262913      2.272723      6.700447
  C      -2.352934      1.186325      6.132948
  O      -3.130608      0.002554      5.795084
  C      -2.343479     -1.060619      5.251871
  O      -1.439303     -0.850066      4.413107
  N      -2.694032     -2.212443      5.799562
  C      -2.113201     -3.472894      5.463518
  C      -2.517597     -4.612196      6.435252
  C      -2.781982     -4.110146      7.885949
  C      -1.478699     -3.844978      8.639485
  C      -0.724746     -5.150707      8.932351
  C      -1.120735     -6.232673      7.926116
  C      -1.335555     -5.630587      6.532974
  H      -0.764600      3.436811      2.978535
  H      -0.198961      2.814297      1.425070
  H      -0.801701      1.694096      2.659468
  H      -2.487423      2.134819      0.799427
  H      -2.491747      3.842650      1.268311
  H      -4.427846      2.753686      2.243834
  H      -3.284976      3.153359      3.572954
  H      -3.307126     -1.214605      3.567414
  H      -4.993123     -1.875922      1.333452
  H      -4.531186     -3.014845      2.690860
  H      -3.675002     -4.324396      0.278599
  H      -4.108058     -2.730099     -0.285911
  H      -2.469148     -3.847559     -1.777906
  H      -1.269665     -3.812263     -0.486532
  H      -0.745162     -1.831172     -1.603780
  H      -2.412812     -1.517417     -2.087046
  H      -2.967321     -0.469883     -0.075673
  H      -1.245592     -0.101626     -0.118623
  H      -0.841163     -2.193712      1.261763
  H      -1.721142     -0.935388      2.089981
  H      -8.014734     -1.256720     11.526652
  H      -8.517644     -2.860241     12.080139
  H      -9.728244     -1.612164     11.773019
  H      -9.218099     -1.652284      9.346571
  H      -9.681557     -3.263283      9.916257
  H      -7.263558     -3.885106     10.109249
  H      -6.806160     -2.313031      9.399733
  H      -8.326739     -4.469250      6.175948
  H      -6.703191     -5.857716      5.111175
  H      -5.565506     -4.411874      5.026177
  H      -7.954617     -6.299829      2.958480
  H      -8.992279     -5.230653      3.879192
  H      -9.541775     -5.447227      1.378540
  H      -8.035583     -4.572732      1.073615
  H      -9.468106     -2.738412      1.189439
  H     -10.630989     -3.562758      2.227161
  H      -9.455851     -3.062263      4.205391
  H      -9.168648     -1.621445      3.245257
  H      -7.139333     -2.332278      4.295512
  H      -6.974108     -2.470139      2.537684
  H      -3.147257      4.265797      7.487443
  H      -1.933726      3.918837      6.248017
  H      -1.745927      3.260519      7.878808
  H      -3.790585      1.853611      7.562582
  H      -4.011739      2.513842      5.938362
  H      -1.596138      0.881277      6.867561
  H      -1.840020      1.518502      5.224349
  H      -3.715387     -2.432423      5.513028
  H      -1.011792     -3.364268      5.329877
  H      -2.502156     -3.904694      4.497227
  H      -3.390376     -3.198682      7.854042
  H      -3.379244     -4.862666      8.407686
  H      -0.878649     -3.166396      8.018563
  H      -1.701805     -3.314545      9.565838
  H      -0.958229     -5.495358      9.938965
  H       0.347676     -4.964388      8.880048
  H      -2.035323     -6.732501      8.250022
  H      -0.334264     -6.985234      7.862940
  H      -1.475324     -6.443572      5.821251
  H      -0.415653     -5.109635      6.245091
  N      -4.314394     -2.275407      5.076789
  N      -4.432703     -1.074390      5.774763
  H      -4.368364     -0.306427      5.118629
  H      -5.331441     -1.041671      6.247192
  H      -3.679867     -1.002294      6.465737
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.456437321656
  N      -2.581250     -3.613703      2.605497
  C      -1.609627     -4.640840      2.300331
  C      -1.897827     -5.966928      3.039577
  N      -3.319583     -6.112565      3.391800
  C      -4.115933     -6.364552      2.179385
  C      -5.581802     -6.009934      2.394557
  N      -5.762084     -4.617991      2.825593
  Mo     -4.103214     -4.112280      4.041252
  N      -3.758743     -5.109206      5.826227
  C      -3.946567     -6.540470      5.775410
  C      -3.517906     -7.167233      4.407779
  H      -5.015712     -6.749643      5.929280
  H      -3.422409     -7.046942      6.592162
  H      -4.299386     -7.854701      4.073079
  H      -2.601566     -7.754202      4.523763
  H      -6.115258     -6.206791      1.451149
  H      -5.978151     -6.710369      3.149736
  H      -3.717570     -5.711675      1.404911
  H      -4.031559     -7.409096      1.847585
  H      -0.588119     -4.315567      2.589472
  H      -1.575776     -4.830607      1.220503
  H      -1.321445     -5.966167      3.965750
  H      -1.557653     -6.811992      2.424608
  C      -0.976238      2.711675      2.182957
  C      -2.382109      2.852404      1.601909
  C      -3.477685      2.588960      2.628507
  O      -3.475228      1.207483      3.123773
  C      -4.100855      0.286710      2.363608
  O      -4.688708      0.554210      1.323251
  N      -4.128355     -0.950902      2.967237
  C      -4.256004     -2.105810      2.101346
  C      -2.942296     -2.681762      1.521714
  C      -3.292466     -3.322804      0.132620
  C      -2.152278     -3.315771     -0.890105
  C      -1.788052     -1.876324     -1.275535
  C      -1.977691     -0.924513     -0.083240
  C      -1.806061     -1.652499      1.252448
  C      -8.846471     -2.010636     11.427693
  C      -8.980099     -2.488165      9.980825
  C      -7.658961     -3.052890      9.474309
  O      -7.870779     -3.633561      8.147136
  C      -6.922434     -3.623993      7.230386
  O      -5.786618     -3.153861      7.349452
  N      -7.392908     -4.160462      6.062128
  C      -6.626136     -4.770021      5.001765
  C      -7.031407     -4.411859      3.556935
  C      -8.236204     -5.266629      3.088543
  C      -8.835683     -4.724489      1.791664
  C      -9.555235     -3.393217      2.053468
  C      -8.971287     -2.699370      3.291297
  C      -7.457171     -2.914433      3.426438
  C      -2.379980      3.521447      7.139236
  C      -3.190805      2.294592      6.723904
  C      -2.288000      1.196300      6.173250
  O      -3.089697      0.024358      5.825767
  C      -2.291165     -1.054452      5.289445
  O      -1.384060     -0.838268      4.461880
  N      -2.653437     -2.216055      5.830880
  C      -2.087109     -3.473761      5.477497
  C      -2.496278     -4.618903      6.440936
  C      -2.759254     -4.126455      7.893132
  C      -1.453755     -3.872369      8.648314
  C      -0.705322     -5.185221      8.931447
  C      -1.106873     -6.258931      7.916490
  C      -1.319129     -5.645647      6.527751
  H      -0.805358      3.462677      2.954176
  H      -0.233367      2.843317      1.397788
  H      -0.840671      1.718880      2.628847
  H      -2.523881      2.163104      0.763470
  H      -2.531795      3.871601      1.235302
  H      -4.469451      2.778259      2.205826
  H      -3.328492      3.174210      3.540333
  H      -3.316140     -1.166466      3.535476
  H      -5.007476     -1.882751      1.322580
  H      -4.542281     -3.005641      2.684194
  H      -3.683470     -4.334744      0.282237
  H      -4.119675     -2.744230     -0.293957
  H      -2.473246     -3.869691     -1.775410
  H      -1.275776     -3.824345     -0.480592
  H      -0.749101     -1.847187     -1.609484
  H      -2.417451     -1.537785     -2.101003
  H      -2.978587     -0.476028     -0.094555
  H      -1.256147     -0.105700     -0.134587
  H      -0.853008     -2.194454      1.258421
  H      -1.735914     -0.933149      2.080432
  H      -8.087985     -1.231903     11.509971
  H      -8.573092     -2.838766     12.080273
  H      -9.800195     -1.605253     11.760924
  H      -9.287848     -1.663499      9.330931
  H      -9.735038     -3.275744      9.916050
  H      -7.307741     -3.867847     10.117325
  H      -6.869494     -2.295699      9.392686
  H      -8.342567     -4.491904      6.174653
  H      -6.696450     -5.863050      5.122643
  H      -5.573304     -4.411180      5.043181
  H      -7.949403     -6.311115      2.962437
  H      -8.991806     -5.239589      3.879574
  H      -9.530120     -5.454300      1.372701
  H      -8.019694     -4.582003      1.074570
  H      -9.448896     -2.740886      1.184080
  H     -10.621184     -3.562793      2.216720
  H      -9.452514     -3.062997      4.204282
  H      -9.157150     -1.621949      3.243847
  H      -7.126506     -2.340531      4.299903
  H      -6.960450     -2.483443      2.542460
  H      -3.055464      4.290030      7.511638
  H      -1.826399      3.920110      6.290014
  H      -1.675014      3.260195      7.927625
  H      -3.741215      1.885907      7.579006
  H      -3.922807      2.549154      5.947205
  H      -1.546266      0.879344      6.919471
  H      -1.756843      1.520273      5.271115
  H      -3.693317     -2.455563      5.549897
  H      -0.989024     -3.374347      5.337857
  H      -2.483238     -3.898336      4.507002
  H      -3.365004     -3.213606      7.866606
  H      -3.360395     -4.881994      8.409415
  H      -0.848228     -3.192124      8.032831
  H      -1.673291     -3.345971      9.579981
  H      -0.940225     -5.536751      9.937767
  H       0.370520     -5.005079      8.881491
  H      -2.025393     -6.756923      8.238454
  H      -0.324625     -7.018321      7.848257
  H      -1.463297     -6.453456      5.808842
  H      -0.395381     -5.127906      6.242003
  N      -4.339230     -2.282800      5.078833
  N      -4.471477     -1.079312      5.785032
  H      -4.413802     -0.313797      5.122711
  H      -5.376339     -1.052797      6.260971
  H      -3.704612     -1.000810      6.486748
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.569251824330
  N      -2.595116     -3.609611      2.603623
  C      -1.616404     -4.630551      2.293737
  C      -1.892200     -5.954978      3.033169
  N      -3.314806     -6.106684      3.389277
  C      -4.113728     -6.366816      2.176202
  C      -5.577103     -6.023421      2.399538
  N      -5.758465     -4.631413      2.834893
  Mo     -4.104632     -4.107272      4.045464
  N      -3.740473     -5.106524      5.826815
  C      -3.930164     -6.539783      5.775636
  C      -3.506840     -7.163835      4.407974
  H      -4.998219     -6.751141      5.936217
  H      -3.400107     -7.045188      6.590746
  H      -4.287996     -7.853353      4.073220
  H      -2.586466     -7.747789      4.517485
  H      -6.114662     -6.221785      1.457601
  H      -5.967832     -6.729932      3.153362
  H      -3.720036     -5.713099      1.397845
  H      -4.020743     -7.412614      1.847138
  H      -0.595571     -4.298765      2.575506
  H      -1.589708     -4.818906      1.212646
  H      -1.314098     -5.952014      3.959153
  H      -1.550527     -6.801482      2.419255
  C      -0.995861      2.722075      2.167647
  C      -2.400375      2.868418      1.581952
  C      -3.499488      2.608275      2.603740
  O      -3.496495      1.227274      3.092980
  C      -4.123072      0.308415      2.328317
  O      -4.715906      0.570532      1.289244
  N      -4.139427     -0.927417      2.942724
  C      -4.270432     -2.094284      2.093172
  C      -2.957676     -2.677516      1.515219
  C      -3.306379     -3.326637      0.129745
  C      -2.163663     -3.324117     -0.890273
  C      -1.795213     -1.885278     -1.279843
  C      -1.985726     -0.927756     -0.090190
  C      -1.818410     -1.653412      1.248275
  C      -8.894688     -1.995472     11.421071
  C      -9.028363     -2.490063      9.979235
  C      -7.705018     -3.046003      9.473961
  O      -7.917653     -3.640210      8.155545
  C      -6.954897     -3.619878      7.241627
  O      -5.831393     -3.131539      7.378414
  N      -7.411113     -4.168883      6.070829
  C      -6.632026     -4.774638      5.014286
  C      -7.030828     -4.420753      3.565659
  C      -8.232013     -5.273889      3.091346
  C      -8.823417     -4.728570      1.791387
  C      -9.539474     -3.392418      2.050373
  C      -8.959221     -2.698829      3.291882
  C      -7.446539     -2.920980      3.432254
  C      -2.326914      3.525538      7.158690
  C      -3.144331      2.306049      6.733435
  C      -2.244395      1.200123      6.198885
  O      -3.063601      0.038962      5.843904
  C      -2.248342     -1.048946      5.317476
  O      -1.341842     -0.823281      4.499625
  N      -2.615984     -2.215059      5.857016
  C      -2.060034     -3.470029      5.490368
  C      -2.472774     -4.621781      6.446183
  C      -2.738072     -4.139703      7.898964
  C      -1.432243     -3.893539      8.657633
  C      -0.686830     -5.211683      8.932394
  C      -1.090057     -6.278215      7.908543
  C      -1.299063     -5.654903      6.523755
  H      -0.823488      3.473050      2.942352
  H      -0.246607      2.852003      1.384802
  H      -0.863916      1.728183      2.613904
  H      -2.541953      2.179880      0.741108
  H      -2.546341      3.889504      1.212718
  H      -4.490864      2.802001      2.179784
  H      -3.350411      3.192043      3.518331
  H      -3.320560     -1.122281      3.512954
  H      -5.022927     -1.880586      1.317007
  H      -4.557052     -2.992896      2.676889
  H      -3.698147     -4.338716      0.282245
  H      -4.133968     -2.749924     -0.301418
  H      -2.482881     -3.883069     -1.775434
  H      -1.287093     -3.834164     -0.478093
  H      -0.753543     -1.859335     -1.612711
  H      -2.421417     -1.548672     -2.111330
  H      -2.986033     -0.476261     -0.107131
  H      -1.262181     -0.108571     -0.143624
  H      -0.865695     -2.198961      1.256593
  H      -1.747300     -0.934647      2.076417
  H      -8.142552     -1.206277     11.493785
  H      -8.609362     -2.814779     12.083997
  H      -9.852351     -1.595001     11.756834
  H      -9.347506     -1.673950      9.321268
  H      -9.778517     -3.285744      9.924529
  H      -7.341856     -3.851323     10.124640
  H      -6.923797     -2.280595      9.382502
  H      -8.358733     -4.515105      6.175988
  H      -6.690303     -5.868234      5.136135
  H      -5.583543     -4.410489      5.063479
  H      -7.946344     -6.320936      2.967359
  H      -8.992928     -5.246244      3.879998
  H      -9.518600     -5.457391      1.366536
  H      -8.003039     -4.589332      1.076389
  H      -9.426318     -2.739612      1.179624
  H     -10.609539     -3.557692      2.205685
  H      -9.448229     -3.060492      4.203735
  H      -9.142625     -1.619530      3.243830
  H      -7.110706     -2.348870      4.305849
  H      -6.944539     -2.496975      2.548890
  H      -2.998712      4.305544      7.520675
  H      -1.755044      3.918286      6.315484
  H      -1.633737      3.259475      7.959317
  H      -3.713250      1.905953      7.582538
  H      -3.862951      2.569123      5.944936
  H      -1.515575      0.875637      6.955728
  H      -1.698488      1.517461      5.302190
  H      -3.672136     -2.479923      5.582624
  H      -0.965426     -3.378906      5.343867
  H      -2.461522     -3.888678      4.516635
  H      -3.343620     -3.226970      7.876450
  H      -3.341849     -4.899869      8.408892
  H      -0.821657     -3.210508      8.048693
  H      -1.650673     -3.371509      9.594097
  H      -0.923729     -5.570392      9.938085
  H       0.392073     -5.035709      8.886483
  H      -2.011879     -6.775976      8.227831
  H      -0.310850     -7.043227      7.836926
  H      -1.444808     -6.458159      5.797960
  H      -0.372148     -5.138917      6.240876
  N      -4.367574     -2.294100      5.073506
  N      -4.517436     -1.089830      5.784071
  H      -4.466293     -0.325108      5.117141
  H      -5.426925     -1.072621      6.262669
  H      -3.739395     -1.002921      6.493298
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.653826923690
  N      -2.609910     -3.606795      2.602162
  C      -1.624264     -4.621351      2.286728
  C      -1.887162     -5.944233      3.026129
  N      -3.310305     -6.101530      3.386357
  C      -4.112203     -6.369631      2.173193
  C      -5.572762     -6.036963      2.406679
  N      -5.753177     -4.645340      2.847606
  Mo     -4.104366     -4.102355      4.050731
  N      -3.719346     -5.104527      5.826986
  C      -3.913193     -6.539332      5.775167
  C      -3.496422     -7.161102      4.407602
  H      -4.980259     -6.751488      5.942955
  H      -3.377735     -7.044205      6.588359
  H      -4.277733     -7.851871      4.072762
  H      -2.572461     -7.742494      4.509857
  H      -6.116049     -6.235590      1.467049
  H      -5.957845     -6.749452      3.158952
  H      -3.723433     -5.715442      1.390880
  H      -4.010561     -7.416482      1.847048
  H      -0.603948     -4.282885      2.559956
  H      -1.606049     -4.807725      1.204482
  H      -1.307331     -5.939757      3.951874
  H      -1.544637     -6.792246      2.413242
  C      -1.022397      2.741846      2.148081
  C      -2.425939      2.888739      1.558129
  C      -3.527651      2.630067      2.575884
  O      -3.520274      1.250308      3.061830
  C      -4.146257      0.331066      2.294710
  O      -4.745116      0.585709      1.257931
  N      -4.149014     -0.902716      2.919968
  C      -4.283531     -2.080091      2.086264
  C      -2.972629     -2.672383      1.509751
  C      -3.320653     -3.328005      0.127644
  C      -2.175481     -3.330767     -0.889715
  C      -1.800240     -1.892942     -1.281766
  C      -1.989893     -0.930639     -0.093989
  C      -1.828373     -1.655373      1.246459
  C      -8.943110     -1.979685     11.413490
  C      -9.076781     -2.492504      9.977517
  C      -7.751065     -3.039049      9.472899
  O      -7.964313     -3.647730      8.163541
  C      -6.988032     -3.615856      7.252812
  O      -5.877260     -3.108809      7.405665
  N      -7.430152     -4.177496      6.081164
  C      -6.637948     -4.778687      5.029482
  C      -7.028892     -4.428251      3.577065
  C      -8.226891     -5.278048      3.095322
  C      -8.808707     -4.728328      1.792322
  C      -9.519579     -3.386744      2.048683
  C      -8.943262     -2.694722      3.294439
  C      -7.432661     -2.925676      3.440986
  C      -2.276051      3.526178      7.171249
  C      -3.098367      2.312974      6.736308
  C      -2.200679      1.198245      6.221696
  O      -3.034454      0.047673      5.858886
  C      -2.202099     -1.047871      5.347447
  O      -1.293926     -0.814735      4.540493
  N      -2.577047     -2.214218      5.884909
  C      -2.029668     -3.466995      5.506088
  C      -2.447327     -4.626144      6.452839
  C      -2.717607     -4.156216      7.906127
  C      -1.412892     -3.918598      8.670495
  C      -0.670788     -5.242031      8.936414
  C      -1.073893     -6.300252      7.902113
  C      -1.277701     -5.665802      6.521653
  H      -0.850501      3.494099      2.924989
  H      -0.267506      2.871214      1.367532
  H      -0.890822      1.748013      2.596004
  H      -2.565443      2.199478      0.715953
  H      -2.571090      3.910393      1.184517
  H      -4.519172      2.824872      2.150661
  H      -3.380572      3.214675      3.491858
  H      -3.324016     -1.074794      3.491884
  H      -5.037101     -1.874695      1.312536
  H      -4.572088     -2.977392      2.669903
  H      -3.714868     -4.339575      0.282174
  H      -4.147703     -2.751656     -0.307550
  H      -2.493633     -3.893261     -1.775125
  H      -1.299770     -3.844196     -0.475852
  H      -0.756113     -1.871740     -1.613550
  H      -2.422330     -1.556447     -2.118821
  H      -2.988644     -0.474320     -0.116502
  H      -1.263085     -0.112436     -0.148802
  H      -0.877177     -2.206145      1.256494
  H      -1.754886     -0.938179      2.075502
  H      -8.198342     -1.179695     11.475644
  H      -8.644869     -2.788748     12.087055
  H      -9.904421     -1.584711     11.752199
  H      -9.408249     -1.685998      9.311336
  H      -9.821556     -3.296351      9.933899
  H      -7.375105     -3.833540     10.131607
  H      -6.978990     -2.265042      9.371218
  H      -8.374638     -4.539105      6.179155
  H      -6.683675     -5.872821      5.151817
  H      -5.593695     -4.409414      5.088122
  H      -7.943469     -6.327719      2.973602
  H      -8.993677     -5.249435      3.880712
  H      -9.505033     -5.454770      1.360632
  H      -7.983551     -4.593059      1.080029
  H      -9.398331     -2.733410      1.177144
  H     -10.593740     -3.546419      2.194906
  H      -9.441185     -3.054198      4.204285
  H      -9.123213     -1.613562      3.246195
  H      -7.090938     -2.356390      4.314863
  H      -6.924573     -2.509190      2.558517
  H      -2.944376      4.318051      7.519834
  H      -1.684307      3.911450      6.335327
  H      -1.596715      3.257418      7.985754
  H      -3.687458      1.923458      7.578370
  H      -3.801465      2.582891      5.934390
  H      -1.486854      0.868128      6.991340
  H      -1.637864      1.507257      5.331765
  H      -3.651861     -2.504289      5.612044
  H      -0.938145     -3.384724      5.353098
  H      -2.435632     -3.878738      4.528400
  H      -3.323403     -3.243748      7.887688
  H      -3.324269     -4.921727      8.407812
  H      -0.796383     -3.232156      8.070099
  H      -1.631642     -3.402239      9.611836
  H      -0.910968     -5.609024      9.940429
  H       0.410935     -5.070183      8.896414
  H      -1.999227     -6.798014      8.217042
  H      -0.297954     -7.070768      7.827708
  H      -1.423907     -6.463651      5.788101
  H      -0.347354     -5.151487      6.243242
  N      -4.390848     -2.309581      5.067603
  N      -4.560939     -1.105453      5.778058
  H      -4.515557     -0.341105      5.106428
  H      -5.474179     -1.098928      6.258061
  H      -3.774619     -1.008619      6.493717
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.718717582095
  N      -2.627260     -3.605064      2.599538
  C      -1.634730     -4.612585      2.276933
  C      -1.883174     -5.934167      3.016236
  N      -3.306064     -6.097038      3.381753
  C      -4.112105     -6.373281      2.169843
  C      -5.569529     -6.051161      2.416585
  N      -5.746956     -4.660525      2.864400
  Mo     -4.102680     -4.097571      4.056324
  N      -3.693862     -5.103085      5.825523
  C      -3.893549     -6.538976      5.773256
  C      -3.485273     -7.158916      4.405582
  H      -4.959506     -6.750924      5.949525
  H      -3.352466     -7.043568      6.583920
  H      -4.267104     -7.850603      4.071467
  H      -2.557871     -7.737755      4.499238
  H      -6.120930     -6.248892      1.480640
  H      -5.948147     -6.769456      3.167547
  H      -3.729441     -5.718957      1.383158
  H      -4.001774     -7.420942      1.846759
  H      -0.614750     -4.266818      2.539740
  H      -1.626950     -4.796507      1.193717
  H      -1.300907     -5.928647      3.941208
  H      -1.540496     -6.783494      2.403990
  C      -1.041702      2.757800      2.131374
  C      -2.443624      2.905651      1.536431
  C      -3.548519      2.651650      2.550533
  O      -3.538630      1.273897      3.036470
  C      -4.166080      0.354454      2.268699
  O      -4.770520      0.602188      1.234705
  N      -4.155755     -0.877833      2.902893
  C      -4.296293     -2.062494      2.081701
  C      -2.989025     -2.665522      1.504838
  C      -3.338283     -3.324880      0.125531
  C      -2.191652     -3.333133     -0.890232
  C      -1.807356     -1.896506     -1.282239
  C      -1.993352     -0.931295     -0.094716
  C      -1.838027     -1.657389      1.246293
  C      -8.997337     -1.963520     11.404432
  C      -9.128875     -2.496756      9.975441
  C      -7.799215     -3.031156      9.472127
  O      -8.010761     -3.656389      8.172221
  C      -7.022389     -3.611822      7.264640
  O      -5.925139     -3.083896      7.430788
  N      -7.449981     -4.187600      6.094135
  C      -6.643518     -4.783104      5.048343
  C      -7.026019     -4.435620      3.592335
  C      -8.221136     -5.281131      3.102367
  C      -8.792868     -4.726398      1.796643
  C      -9.497597     -3.379366      2.050791
  C      -8.925327     -2.689764      3.300963
  C      -7.417270     -2.930128      3.453899
  C      -2.236146      3.526811      7.173877
  C      -3.059727      2.316987      6.730866
  C      -2.162299      1.194491      6.237527
  O      -3.005816      0.052513      5.867437
  C      -2.155540     -1.048325      5.374805
  O      -1.244895     -0.809171      4.577991
  N      -2.537147     -2.212062      5.911894
  C      -1.995736     -3.463379      5.522276
  C      -2.418477     -4.630795      6.458960
  C      -2.696184     -4.174484      7.912745
  C      -1.393996     -3.944697      8.684451
  C      -0.654202     -5.272578      8.941178
  C      -1.054793     -6.322027      7.895465
  C      -1.252618     -5.676018      6.519577
  H      -0.869789      3.512385      2.908789
  H      -0.280881      2.884170      1.353602
  H      -0.911699      1.764956      2.583124
  H      -2.581577      2.214353      0.694294
  H      -2.586410      3.926915      1.156228
  H      -4.539767      2.847975      2.123609
  H      -3.402970      3.239338      3.465925
  H      -3.325163     -1.028044      3.475577
  H      -5.051598     -1.862281      1.311136
  H      -4.589008     -2.958582      2.663560
  H      -3.736759     -4.335258      0.280874
  H      -4.164051     -2.746892     -0.312041
  H      -2.510231     -3.896834     -1.776478
  H      -1.317485     -3.852206     -0.476827
  H      -0.761401     -1.881377     -1.613809
  H      -2.425137     -1.557590     -2.123500
  H      -2.989574     -0.468302     -0.121576
  H      -1.262054     -0.115528     -0.150301
  H      -0.889566     -2.214920      1.256347
  H      -1.760279     -0.943132      2.077319
  H      -8.262570     -1.151112     11.455053
  H      -8.684279     -2.759849     12.089495
  H      -9.962926     -1.576246     11.745479
  H      -9.474555     -1.702040      9.300250
  H      -9.866031     -3.310185      9.943899
  H      -7.408695     -3.812450     10.139858
  H      -7.038615     -2.246873      9.359918
  H      -8.389802     -4.566081      6.185739
  H      -6.675746     -5.877726      5.170789
  H      -5.603397     -4.408384      5.117776
  H      -7.940516     -6.333268      2.983077
  H      -8.993941     -5.251521      3.883920
  H      -9.490477     -5.449488      1.357671
  H      -7.963035     -4.595355      1.087273
  H      -9.367892     -2.725512      1.178957
  H     -10.575533     -3.532842      2.187445
  H      -9.432525     -3.047077      4.208150
  H      -9.101570     -1.606933      3.252891
  H      -7.069044     -2.364343      4.327999
  H      -6.903129     -2.521261      2.572324
  H      -2.902344      4.329039      7.507894
  H      -1.625835      3.904852      6.345483
  H      -1.570319      3.258796      8.002162
  H      -3.667557      1.938142      7.565932
  H      -3.748111      2.590456      5.916232
  H      -1.463415      0.861948      7.020593
  H      -1.582981      1.495356      5.354758
  H      -3.630546     -2.527450      5.637582
  H      -0.906874     -3.389644      5.362650
  H      -2.405620     -3.867639      4.540459
  H      -3.303347     -3.262888      7.898502
  H      -3.305061     -4.946311      8.404794
  H      -0.771627     -3.253900      8.094152
  H      -1.614610     -3.435272      9.630611
  H      -0.898189     -5.648814      9.942596
  H       0.429824     -5.103778      8.908404
  H      -1.983186     -6.820787      8.204823
  H      -0.281597     -7.097091      7.818802
  H      -1.397714     -6.467939      5.777797
  H      -0.319174     -5.162574      6.246742
  N      -4.409406     -2.328965      5.060321
  N      -4.602782     -1.125209      5.766138
  H      -4.563726     -0.361117      5.089582
  H      -5.518366     -1.131228      6.247342
  H      -3.810919     -1.015656      6.485837
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.769353144007
  N      -2.647416     -3.604358      2.595868
  C      -1.647826     -4.603901      2.264686
  C      -1.880310     -5.924649      3.003662
  N      -3.302144     -6.093387      3.375024
  C      -4.113193     -6.377693      2.165625
  C      -5.567330     -6.065869      2.428487
  N      -5.739950     -4.676988      2.884687
  Mo     -4.100040     -4.093230      4.061775
  N      -3.665151     -5.102528      5.821844
  C      -3.871996     -6.538954      5.769331
  C      -3.473471     -7.157458      4.401335
  H      -4.936769     -6.749810      5.954796
  H      -3.325403     -7.043574      6.577037
  H      -4.255874     -7.850020      4.068694
  H      -2.542739     -7.733555      4.485540
  H      -6.129104     -6.261301      1.497598
  H      -5.938662     -6.789814      3.178327
  H      -3.737928     -5.723341      1.374319
  H      -3.994260     -7.425822      1.845408
  H      -0.628232     -4.249979      2.515653
  H      -1.651850     -4.784989      1.180743
  H      -1.295143     -5.918523      3.927485
  H      -1.537627     -6.774784      2.391562
  C      -1.051186      2.768587      2.117525
  C      -2.450731      2.918649      1.516902
  C      -3.559566      2.672976      2.527714
  O      -3.549957      1.297876      3.016860
  C      -4.181523      0.378618      2.250430
  O      -4.791267      0.620561      1.219566
  N      -4.159149     -0.852896      2.891296
  C      -4.308514     -2.041601      2.079119
  C      -3.006626     -2.657004      1.500646
  C      -3.359056     -3.317508      0.123652
  C      -2.212119     -3.331737     -0.891766
  C      -1.816612     -1.896658     -1.281620
  C      -1.996058     -0.930189     -0.092979
  C      -1.847239     -1.659494      1.247350
  C      -9.050754     -1.945853     11.394799
  C      -9.179452     -2.501728      9.974189
  C      -7.844889     -3.021518      9.471549
  O      -8.053633     -3.665477      8.181746
  C      -7.056610     -3.608321      7.275368
  O      -5.972633     -3.058215      7.449265
  N      -7.470925     -4.199862      6.108651
  C      -6.649285     -4.788605      5.069835
  C      -7.022562     -4.443360      3.610499
  C      -8.214883     -5.284137      3.111360
  C      -8.776228     -4.724104      1.803220
  C      -9.474658     -3.372111      2.055550
  C      -8.907103     -2.685643      3.310408
  C      -7.401924     -2.935082      3.470151
  C      -2.210513      3.529117      7.168872
  C      -3.031389      2.319689      6.719044
  C      -2.131685      1.190820      6.248515
  O      -2.979229      0.054548      5.870950
  C      -2.110695     -1.049044      5.400619
  O      -1.196380     -0.805637      4.613572
  N      -2.498265     -2.208743      5.938732
  C      -1.959624     -3.459273      5.539170
  C      -2.387808     -4.635870      6.464278
  C      -2.675737     -4.194486      7.918528
  C      -1.377685     -3.971677      8.699445
  C      -0.639072     -5.303041      8.946760
  C      -1.034371     -6.343330      7.888668
  C      -1.225253     -5.685369      6.517577
  H      -0.878370      3.526322      2.893792
  H      -0.284221      2.889205      1.343007
  H      -0.924608      1.777528      2.575062
  H      -2.588054      2.224235      0.676110
  H      -2.588986      3.938661      1.128237
  H      -4.549950      2.871799      2.098638
  H      -3.414724      3.265720      3.440692
  H      -3.323603     -0.983123      3.463618
  H      -5.065632     -1.842955      1.311895
  H      -4.608187     -2.936587      2.657597
  H      -3.763697     -4.325919      0.279030
  H      -4.182751     -2.735897     -0.314702
  H      -2.532739     -3.894400     -1.779276
  H      -1.340218     -3.858516     -0.480850
  H      -0.769575     -1.888985     -1.613980
  H      -2.430088     -1.552964     -2.125590
  H      -2.988756     -0.458745     -0.122891
  H      -1.259047     -0.118389     -0.148937
  H      -0.902754     -2.225198      1.255741
  H      -1.763285     -0.949252      2.081090
  H      -8.328523     -1.119734     11.431993
  H      -8.720583     -2.726792     12.091820
  H     -10.020777     -1.568321     11.738384
  H      -9.541642     -1.721208      9.289494
  H      -9.906702     -3.325982      9.956618
  H      -7.437694     -3.787111     10.148857
  H      -7.098136     -2.225574      9.347568
  H      -8.404563     -4.596291      6.195722
  H      -6.667301     -5.883627      5.192002
  H      -5.613247     -4.408013      5.151709
  H      -7.937141     -6.338396      2.994674
  H      -8.993901     -5.253817      3.888374
  H      -9.474845     -5.443167      1.356524
  H      -7.941832     -4.597014      1.097135
  H      -9.336442     -2.717627      1.184032
  H     -10.555879     -3.519441      2.182214
  H      -9.423755     -3.041218      4.214154
  H      -9.079952     -1.601454      3.262906
  H      -7.047429     -2.373229      4.344553
  H      -6.881973     -2.533209      2.589638
  H      -2.876392      4.339810      7.486941
  H      -1.582756      3.900486      6.348529
  H      -1.558193      3.265209      8.011000
  H      -3.656860      1.951128      7.546775
  H      -3.705507      2.593378      5.891925
  H      -1.447861      0.859209      7.045817
  H      -1.535990      1.484299      5.373744
  H      -3.608751     -2.548643      5.659807
  H      -0.872811     -3.393093      5.373805
  H      -2.372322     -3.855207      4.552828
  H      -3.285416     -3.284360      7.908530
  H      -3.286147     -4.973500      8.399459
  H      -0.749621     -3.275545      8.120837
  H      -1.601962     -3.470523      9.650261
  H      -0.887487     -5.689460      9.944536
  H       0.446635     -5.135941      8.922645
  H      -1.965270     -6.844295      8.190917
  H      -0.263098     -7.121651      7.810385
  H      -1.367509     -6.470735      5.766995
  H      -0.289089     -5.171855      6.251705
  N      -4.423780     -2.351898      5.052408
  N      -4.643770     -1.148656      5.749340
  H      -4.611886     -0.385074      5.067651
  H      -5.560388     -1.169280      6.231649
  H      -3.849453     -1.023264      6.470700
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.809539154417
  N      -2.669852     -3.604968      2.591812
  C      -1.662858     -4.595537      2.251145
  C      -1.878375     -5.916099      2.989431
  N      -3.298532     -6.091198      3.366379
  C      -4.115031     -6.383110      2.160486
  C      -5.565794     -6.080984      2.441668
  N      -5.731980     -4.694676      2.907799
  Mo     -4.096594     -4.089894      4.066940
  N      -3.634571     -5.103553      5.815866
  C      -3.849735     -6.539884      5.763343
  C      -3.461382     -7.157341      4.394896
  H      -4.913403     -6.748722      5.957957
  H      -3.298287     -7.045018      6.567958
  H      -4.244156     -7.850946      4.064292
  H      -2.527459     -7.730448      4.469528
  H      -6.139799     -6.272494      1.517038
  H      -5.929259     -6.810419      3.190461
  H      -3.748317     -5.728670      1.364509
  H      -3.987934     -7.431335      1.842625
  H      -0.643935     -4.232602      2.489642
  H      -1.679145     -4.773584      1.166747
  H      -1.290249     -5.909764      3.911967
  H      -1.535214     -6.766290      2.376939
  C      -1.055566      2.778575      2.104922
  C      -2.452404      2.930109      1.498467
  C      -3.565304      2.694773      2.506595
  O      -3.556904      1.323030      3.002228
  C      -4.193985      0.403368      2.239460
  O      -4.809388      0.639918      1.211986
  N      -4.159570     -0.828000      2.884916
  C      -4.319657     -2.018028      2.078466
  C      -3.024469     -2.647188      1.497878
  C      -3.381695     -3.306322      0.122591
  C      -2.235531     -3.326843     -0.893651
  C      -1.827026     -1.893625     -1.279348
  C      -1.997395     -0.927561     -0.088283
  C      -1.855357     -1.661725      1.250222
  C      -9.098543     -1.922789     11.383668
  C      -9.224874     -2.504313      9.973374
  C      -7.885049     -3.007672      9.470063
  O      -8.090940     -3.673231      8.191715
  C      -7.090091     -3.605213      7.283206
  O      -6.018404     -3.032268      7.457238
  N      -7.493493     -4.214659      6.123361
  C      -6.655728     -4.795800      5.092759
  C      -7.018579     -4.451924      3.630284
  C      -8.207899     -5.288080      3.120858
  C      -8.758476     -4.722964      1.810356
  C      -9.451272     -3.366842      2.060807
  C      -8.889799     -2.683859      3.320712
  C      -7.387693     -2.941248      3.488205
  C      -2.196563      3.533046      7.158773
  C      -3.011321      2.321576      6.703081
  C      -2.107059      1.187409      6.257472
  O      -2.953170      0.053870      5.871747
  C      -2.067392     -1.050410      5.426700
  O      -1.147623     -0.805303      4.649685
  N      -2.461011     -2.205615      5.966781
  C      -1.922269     -3.455816      5.557482
  C      -2.356813     -4.642462      6.468962
  C      -2.657322     -4.217313      7.923737
  C      -1.364842     -4.001298      8.715631
  C      -0.626735     -5.335485      8.953085
  C      -1.014480     -6.365930      7.881626
  C      -1.197377     -5.695300      6.515715
  H      -0.881745      3.540445      2.878397
  H      -0.282832      2.891886      1.333760
  H      -0.932785      1.790180      2.569862
  H      -2.589295      2.231372      0.660335
  H      -2.585565      3.947851      1.099795
  H      -4.554551      2.895540      2.074971
  H      -3.421149      3.294656      3.415464
  H      -3.319715     -0.939889      3.456036
  H      -5.077814     -1.817360      1.313977
  H      -4.629411     -2.911882      2.652081
  H      -3.794257     -4.312017      0.277415
  H      -4.202523     -2.719254     -0.315109
  H      -2.559647     -3.886262     -1.782873
  H      -1.366601     -3.863058     -0.486996
  H      -0.779638     -1.894513     -1.613423
  H      -2.436332     -1.542966     -2.124498
  H      -2.985691     -0.446207     -0.119950
  H      -1.253623     -0.121104     -0.144108
  H      -0.915945     -2.236692      1.255387
  H      -1.763507     -0.956449      2.087280
  H      -8.391214     -1.082029     11.404338
  H      -8.748742     -2.685234     12.093138
  H     -10.072780     -1.556577     11.730435
  H      -9.606106     -1.740944      9.278541
  H      -9.939898     -3.340449      9.972850
  H      -7.458860     -3.754641     10.157436
  H      -7.154477     -2.199116      9.331768
  H      -8.419615     -4.629640      6.208521
  H      -6.659339     -5.891104      5.214250
  H      -5.623769     -4.408988      5.189086
  H      -7.932671     -6.344028      3.007116
  H      -8.993500     -5.257453      3.892447
  H      -9.457392     -5.437768      1.355516
  H      -7.919456     -4.599206      1.108182
  H      -9.304558     -2.711634      1.190180
  H     -10.535238     -3.508641      2.176968
  H      -9.416114     -3.038303      4.220149
  H      -9.059969     -1.598677      3.273957
  H      -7.028234     -2.383302      4.363102
  H      -6.861999     -2.545238      2.609182
  H      -2.863840      4.350546      7.459082
  H      -1.551854      3.898009      6.347282
  H      -1.558448      3.276120      8.015144
  H      -3.654115      1.963041      7.522695
  H      -3.670769      2.592558      5.862965
  H      -1.439014      0.859633      7.070088
  H      -1.494285      1.474079      5.392037
  H      -3.586186     -2.567530      5.679955
  H      -0.836764     -3.395977      5.388472
  H      -2.336239     -3.842021      4.566054
  H      -3.270167     -3.309013      7.918237
  H      -3.268919     -5.004044      8.392057
  H      -0.731198     -3.299042      8.150210
  H      -1.594306     -3.509790      9.670991
  H      -0.880210     -5.733027      9.946139
  H       0.460067     -5.169053      8.938854
  H      -1.947435     -6.870100      8.175114
  H      -0.244381     -7.146302      7.802085
  H      -1.335508     -6.473200      5.755575
  H      -0.258694     -5.181082      6.258315
  N      -4.433633     -2.377507      5.045380
  N      -4.682668     -1.174750      5.729872
  H      -4.658587     -0.412327      5.042722
  H      -5.599078     -1.211455      6.213571
  H      -3.888789     -1.030928      6.450527
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.841985589896
  N      -2.694036     -3.606973      2.587178
  C      -1.679348     -4.587682      2.236322
  C      -1.877097     -5.908717      2.973729
  N      -3.294987     -6.090896      3.356069
  C      -4.117575     -6.389755      2.154807
  C      -5.564736     -6.096474      2.456339
  N      -5.722971     -4.713483      2.933846
  Mo     -4.091932     -4.087785      4.071744
  N      -3.601903     -5.106258      5.807533
  C      -3.826391     -6.541876      5.755622
  C      -3.448539     -7.158847      4.386588
  H      -4.889089     -6.747745      5.959196
  H      -3.270805     -7.048058      6.557087
  H      -4.231416     -7.853957      4.058916
  H      -2.511497     -7.728625      4.451801
  H      -6.152716     -6.282454      1.539211
  H      -5.919628     -6.831199      3.204277
  H      -3.760790     -5.735043      1.354055
  H      -3.983245     -7.437746      1.838537
  H      -0.661475     -4.214977      2.462030
  H      -1.707943     -4.762832      1.151742
  H      -1.285875     -5.902309      3.894751
  H      -1.532698     -6.758081      2.360230
  C      -1.058100      2.789989      2.092841
  C      -2.452300      2.941767      1.481008
  C      -3.568912      2.717358      2.487139
  O      -3.561665      1.349442      2.991527
  C      -4.205014      0.428510      2.234729
  O      -4.827142      0.659757      1.211093
  N      -4.157585     -0.803202      2.882809
  C      -4.329795     -1.992547      2.079483
  C      -3.042380     -2.636486      1.496481
  C      -3.406095     -3.292034      0.122359
  C      -2.262001     -3.318609     -0.896117
  C      -1.839752     -1.887345     -1.275979
  C      -1.998848     -0.923357     -0.081209
  C      -1.863002     -1.663792      1.254391
  C      -9.147548     -1.893265     11.368432
  C      -9.270169     -2.504287      9.970724
  C      -7.923990     -2.988468      9.466807
  O      -8.125137     -3.679325      8.201750
  C      -7.124747     -3.602185      7.288582
  O      -6.065218     -3.004821      7.455967
  N      -7.517924     -4.232692      6.138349
  C      -6.662396     -4.805041      5.117218
  C      -7.013836     -4.461795      3.651788
  C      -8.199966     -5.293941      3.131529
  C      -8.739770     -4.724482      1.818600
  C      -9.428033     -3.365138      2.066734
  C      -8.873949     -2.685554      3.331812
  C      -7.374922     -2.949375      3.507889
  C      -2.187332      3.538135      7.145612
  C      -2.993524      2.322835      6.685133
  C      -2.083077      1.184327      6.266042
  O      -2.923297      0.050890      5.871735
  C      -2.023248     -1.052927      5.453528
  O      -1.096058     -0.809397      4.687079
  N      -2.423725     -2.203832      5.996128
  C      -1.883098     -3.453773      5.576550
  C      -2.325052     -4.650914      6.472403
  C      -2.639470     -4.242507      7.927697
  C      -1.353497     -4.033391      8.731613
  C      -0.615640     -5.369951      8.959088
  C      -0.994529     -6.390168      7.873973
  C      -1.168763     -5.706588      6.513469
  H      -0.883385      3.556571      2.862403
  H      -0.280400      2.895556      1.324785
  H      -0.938700      1.804805      2.565885
  H      -2.588811      2.238002      0.646396
  H      -2.580692      3.956505      1.071768
  H      -4.557006      2.919034      2.052890
  H      -3.425600      3.325670      3.390801
  H      -3.313765     -0.898281      3.451635
  H      -5.087756     -1.786515      1.316828
  H      -4.652608     -2.884877      2.647284
  H      -3.827686     -4.294464      0.276403
  H      -4.223646     -2.698165     -0.313168
  H      -2.591020     -3.872809     -1.787392
  H      -1.396368     -3.865324     -0.495454
  H      -0.792793     -1.897203     -1.612970
  H      -2.445594     -1.527969     -2.120600
  H      -2.982214     -0.431348     -0.112948
  H      -1.247771     -0.123137     -0.136576
  H      -0.929342     -2.248409      1.254619
  H      -1.761965     -0.964289      2.095244
  H      -8.458297     -1.036548     11.369466
  H      -8.775683     -2.633316     12.091334
  H     -10.126403     -1.540578     11.717962
  H      -9.672913     -1.761991      9.264471
  H      -9.969633     -3.353929      9.990293
  H      -7.476541     -3.713024     10.165232
  H      -7.212587     -2.166035      9.311542
  H      -8.435059     -4.667304      6.224026
  H      -6.651748     -5.900511      5.237537
  H      -5.634518     -4.411596      5.229853
  H      -7.926711     -6.351158      3.021185
  H      -8.992308     -5.263239      3.897051
  H      -9.438190     -5.435238      1.355622
  H      -7.896140     -4.603361      1.120824
  H      -9.273089     -2.709263      1.197347
  H     -10.514198     -3.502315      2.172248
  H      -9.409854     -3.039415      4.226315
  H      -9.042264     -1.599718      3.285710
  H      -7.012315     -2.394872      4.383443
  H      -6.843470     -2.557976      2.630830
  H      -2.857340      4.360956      7.426773
  H      -1.526280      3.896862      6.343540
  H      -1.564025      3.290364      8.016328
  H      -3.653258      1.973962      7.495937
  H      -3.637861      2.588777      5.831599
  H      -1.431355      0.862593      7.094555
  H      -1.452780      1.464760      5.411059
  H      -3.560923     -2.583296      5.698912
  H      -0.798201     -3.399132      5.406525
  H      -2.297039     -3.828402      4.579692
  H      -3.255512     -3.336072      7.926738
  H      -3.252166     -5.036855      8.382618
  H      -0.714509     -3.324775      8.180100
  H      -1.589042     -3.552311      9.691265
  H      -0.874509     -5.778955      9.946679
  H       0.471767     -5.203558      8.955281
  H      -1.929149     -6.898112      8.157582
  H      -0.224986     -7.171606      7.793422
  H      -1.302184     -6.476335      5.743415
  H      -0.227638     -5.191532      6.265551
  N      -4.437579     -2.403865      5.041112
  N      -4.716061     -1.201303      5.710888
  H      -4.700415     -0.441027      5.017762
  H      -5.630777     -1.254636      6.197351
  H      -3.924445     -1.037329      6.428140
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.868660080216
  N      -2.719583     -3.610437      2.581246
  C      -1.696959     -4.580535      2.219863
  C      -1.876237     -5.902466      2.956565
  N      -3.291259     -6.092713      3.344339
  C      -4.120841     -6.397947      2.148972
  C      -5.564100     -6.112716      2.472585
  N      -5.713323     -4.733628      2.962588
  Mo     -4.086023     -4.087062      4.075795
  N      -3.567019     -5.110211      5.796795
  C      -3.801418     -6.544636      5.746629
  C      -3.434303     -7.161926      4.376929
  H      -4.863278     -6.746736      5.958900
  H      -3.242333     -7.052248      6.544978
  H      -4.216883     -7.859413      4.053498
  H      -2.494049     -7.727819      4.433101
  H      -6.167488     -6.291883      1.564183
  H      -5.909540     -6.852523      3.219974
  H      -3.775626     -5.742696      1.343242
  H      -3.980461     -7.445441      1.833413
  H      -0.680600     -4.197389      2.432723
  H      -1.737549     -4.753404      1.135369
  H      -1.281670     -5.895613      3.875768
  H      -1.529592     -6.750136      2.341540
  C      -1.057952      2.800716      2.083373
  C      -2.449716      2.952917      1.466992
  C      -3.569656      2.739482      2.471596
  O      -3.564146      1.375375      2.985376
  C      -4.214708      0.453249      2.235940
  O      -4.844562      0.680244      1.216744
  N      -4.153743     -0.779556      2.884109
  C      -4.339362     -1.966384      2.081503
  C      -3.060521     -2.625566      1.495840
  C      -3.432290     -3.275772      0.122409
  C      -2.291699     -3.307338     -0.899867
  C      -1.856270     -1.877794     -1.272604
  C      -2.002445     -0.917556     -0.072908
  C      -1.871195     -1.665467      1.258777
  C      -9.202648     -1.855789     11.346215
  C      -9.319134     -2.501115      9.963941
  C      -7.965139     -2.962129      9.459930
  O      -8.158397     -3.683011      8.210861
  C      -7.162337     -3.598134      7.291026
  O      -6.116074     -2.973501      7.445309
  N      -7.544241     -4.254399      6.153433
  C      -6.668908     -4.816564      5.143256
  C      -7.008509     -4.473635      3.675095
  C      -8.191478     -5.302776      3.144490
  C      -8.721256     -4.730158      1.829094
  C      -9.406304     -3.368459      2.074420
  C      -8.860338     -2.691783      3.344429
  C      -7.364153     -2.960231      3.529252
  C      -2.180594      3.544040      7.132399
  C      -2.975837      2.323281      6.667949
  C      -2.057351      1.182428      6.275057
  O      -2.887778      0.046636      5.871874
  C      -1.977597     -1.055944      5.480188
  O      -1.041286     -0.816867      4.725010
  N      -2.385616     -2.203320      6.025537
  C      -1.842050     -3.452738      5.594957
  C      -2.292046     -4.660524      6.473711
  C      -2.620300     -4.268866      7.929657
  C      -1.341007     -4.066689      8.745485
  C      -0.603051     -5.405215      8.962738
  C      -0.972823     -6.415132      7.864330
  C      -1.138799     -5.718663      6.509441
  H      -0.881966      3.571664      2.848839
  H      -0.276173      2.898680      1.318006
  H      -0.941896      1.818616      2.563937
  H      -2.586396      2.244425      0.635955
  H      -2.573312      3.964590      1.047961
  H      -4.556557      2.941886      2.034878
  H      -3.426879      3.356250      3.369738
  H      -3.306319     -0.860541      3.449765
  H      -5.095629     -1.751699      1.319797
  H      -4.678065     -2.856335      2.643121
  H      -3.863046     -4.274750      0.275753
  H      -4.246724     -2.674523     -0.309410
  H      -2.626827     -3.854707     -1.793417
  H      -1.429175     -3.864793     -0.506851
  H      -0.810512     -1.896123     -1.613940
  H      -2.459954     -1.508539     -2.114875
  H      -2.980818     -0.415035     -0.102677
  H      -1.244165     -0.123809     -0.127703
  H      -0.943406     -2.259290      1.252231
  H      -1.760129     -0.972348      2.103731
  H      -8.535680     -0.981393     11.323840
  H      -8.805813     -2.568487     12.083816
  H     -10.186938     -1.519676     11.697790
  H      -9.746355     -1.785073      9.244580
  H      -9.998492     -3.366444     10.007280
  H      -7.493698     -3.659304     10.170697
  H      -7.276855     -2.124296      9.284247
  H      -8.450498     -4.710513      6.242244
  H      -6.644378     -5.912055      5.262085
  H      -5.645279     -4.415984      5.273693
  H      -7.919675     -6.360930      3.038060
  H      -8.990237     -5.271909      3.903867
  H      -9.418536     -5.437487      1.358613
  H      -7.873339     -4.610955      1.135747
  H      -9.243882     -2.712076      1.206354
  H     -10.494143     -3.502111      2.169824
  H      -9.405175     -3.045565      4.233827
  H      -9.027690     -1.605581      3.298752
  H      -7.000124     -2.408293      4.405551
  H      -6.827363     -2.572187      2.654360
  H      -2.854892      4.370066      7.394566
  H      -1.504786      3.897826      6.339842
  H      -1.571696      3.306848      8.016691
  H      -3.651037      1.982373      7.469696
  H      -3.605702      2.582371      5.801591
  H      -1.421590      0.868278      7.119043
  H      -1.410255      1.458369      5.431088
  H      -3.532107     -2.594748      5.716544
  H      -0.757175     -3.402019      5.426793
  H      -2.254859     -3.814015      4.592686
  H      -3.239341     -3.364232      7.933406
  H      -3.233792     -5.070489      8.371226
  H      -0.697382     -3.351715      8.207704
  H      -1.582726     -3.596424      9.709226
  H      -0.866885     -5.825664      9.944549
  H       0.484568     -5.238326      8.968865
  H      -1.908552     -6.927314      8.137808
  H      -0.203181     -7.196689      7.782523
  H      -1.267624     -6.479804      5.729451
  H      -0.195434     -5.202755      6.271200
  N      -4.435698     -2.428933      5.040453
  N      -4.742544     -1.226186      5.694537
  H      -4.736471     -0.469213      4.994847
  H      -5.653902     -1.296409      6.186084
  H      -3.953897     -1.041015      6.405494
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.890992849479
  N      -2.745404     -3.615401      2.573378
  C      -1.714865     -4.574580      2.201707
  C      -1.875633     -5.897517      2.938112
  N      -3.287307     -6.096712      3.331397
  C      -4.125036     -6.407616      2.143185
  C      -5.564130     -6.129469      2.489977
  N      -5.703566     -4.754635      2.993216
  Mo     -4.078910     -4.087767      4.078467
  N      -3.530468     -5.114730      5.783637
  C      -3.775070     -6.547634      5.736708
  C      -3.418656     -7.166320      4.366414
  H      -4.836275     -6.745223      5.957123
  H      -3.213219     -7.056907      6.532182
  H      -4.200459     -7.867275      4.048722
  H      -2.475038     -7.727701      4.414237
  H      -6.183768     -6.300795      1.591283
  H      -5.899538     -6.874098      3.237072
  H      -3.792908     -5.751550      1.332329
  H      -3.980106     -7.454435      1.827382
  H      -0.700447     -4.180790      2.402188
  H      -1.766646     -4.746071      1.117510
  H      -1.277571     -5.889554      3.855255
  H      -1.525730     -6.742799      2.321244
  C      -1.054018      2.808569      2.077690
  C      -2.443432      2.962535      1.457390
  C      -3.566626      2.760011      2.460481
  O      -3.564113      1.399408      2.983234
  C      -4.222534      0.476707      2.241547
  O      -4.860604      0.701040      1.227241
  N      -4.148311     -0.757996      2.887225
  C      -4.348049     -1.940906      2.083260
  C      -3.078128     -2.615310      1.495138
  C      -3.459019     -3.259155      0.122020
  C      -2.323181     -3.294070     -0.905409
  C      -1.876212     -1.865773     -1.270293
  C      -2.008632     -0.910701     -0.064759
  C      -1.879805     -1.666892      1.262238
  C      -9.264521     -1.814268     11.318484
  C      -9.372360     -2.496751      9.953907
  C      -8.009699     -2.931127      9.449972
  O      -8.191788     -3.684950      8.219055
  C      -7.202900     -3.593355      7.291539
  O      -6.171122     -2.939839      7.428577
  N      -7.571608     -4.279173      6.168924
  C      -6.675071     -4.829572      5.170548
  C      -7.002812     -4.486557      3.699905
  C      -8.183336     -5.313295      3.160461
  C      -8.704473     -4.738693      1.842729
  C      -9.386932     -3.375062      2.084989
  C      -8.848524     -2.700717      3.359222
  C      -7.354818     -2.972621      3.551959
  C      -2.176973      3.550384      7.119960
  C      -2.958485      2.322384      6.652131
  C      -2.029489      1.182218      6.283775
  O      -2.846544      0.041784      5.871579
  C      -1.930626     -1.058858      5.505149
  O      -0.983609     -0.826529      4.762338
  N      -2.346865     -2.203510      6.053278
  C      -1.799709     -3.451959      5.611577
  C      -2.258331     -4.670105      6.472500
  C      -2.600113     -4.294474      7.929027
  C      -1.327521     -4.098695      8.756409
  C      -0.588924     -5.438628      8.963925
  C      -0.949436     -6.438846      7.853189
  C      -1.107808     -5.730344      6.503730
  H      -0.876165      3.582932      2.839579
  H      -0.268834      2.899299      1.314687
  H      -0.941814      1.828944      2.564406
  H      -2.581011      2.250235      0.629429
  H      -2.561697      3.971576      1.030109
  H      -4.552117      2.963639      2.021252
  H      -3.423841      3.384448      3.353349
  H      -3.298081     -0.828393      3.449838
  H      -5.100744     -1.714618      1.321448
  H      -4.705385     -2.827180      2.638934
  H      -3.898074     -4.254896      0.275023
  H      -4.271007     -2.650846     -0.304893
  H      -2.665210     -3.833556     -1.801300
  H      -1.463188     -3.861715     -0.521307
  H      -0.832305     -1.891333     -1.617306
  H      -2.479336     -1.486209     -2.108576
  H      -2.982360     -0.398601     -0.090542
  H      -1.243822     -0.123038     -0.119040
  H      -0.957505     -2.268784      1.247298
  H      -1.758436     -0.980431      2.111326
  H      -8.623345     -0.921532     11.269985
  H      -8.840991     -2.495678     12.071012
  H     -10.254736     -1.497300     11.671684
  H      -9.825857     -1.811253      9.220734
  H     -10.027646     -3.378977     10.023623
  H      -7.512697     -3.596978     10.173412
  H      -7.347766     -2.077325      9.251392
  H      -8.465132     -4.758347      6.263209
  H      -6.637614     -5.924976      5.287437
  H      -5.656004     -4.421866      5.319748
  H      -7.913109     -6.372292      3.058392
  H      -8.987592     -5.281511      3.914308
  H      -9.400643     -5.443167      1.366067
  H      -7.852984     -4.621132      1.153201
  H      -9.218035     -2.718503      1.218042
  H     -10.476023     -3.505806      2.171657
  H      -9.401082     -3.054541      4.243934
  H      -9.015254     -1.614300      3.313670
  H      -6.990168     -2.422087      4.428726
  H      -6.813797     -2.587164      2.678810
  H      -2.857609      4.376881      7.364436
  H      -1.488776      3.901589      6.336576
  H      -1.581218      3.324763      8.016478
  H      -3.646769      1.986537      7.445053
  H      -3.575483      2.572922      5.774234
  H      -1.408623      0.876791      7.142168
  H      -1.367259      1.456427      5.450864
  H      -3.499848     -2.600871      5.731792
  H      -0.714330     -3.403908      5.448546
  H      -2.210074     -3.798477      4.604073
  H      -3.222045     -3.391635      7.937069
  H      -3.214044     -5.102882      8.357833
  H      -0.680098     -3.377546      8.231665
  H      -1.575526     -3.639084      9.723826
  H      -0.857170     -5.869956      9.940006
  H       0.498594     -5.270616      8.979235
  H      -1.885690     -6.955664      8.116709
  H      -0.178905     -7.219582      7.770176
  H      -1.232276     -6.482990      5.714342
  H      -0.162424     -5.213665      6.274916
  N      -4.428884     -2.451244      5.042683
  N      -4.762287     -1.247972      5.680803
  H      -4.767383     -0.495620      4.973804
  H      -5.668735     -1.335329      6.179971
  H      -3.976433     -1.041144      6.382761
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.910030696255
  N      -2.770311     -3.621648      2.563039
  C      -1.732081     -4.569945      2.181748
  C      -1.874986     -5.893819      2.918198
  N      -3.282985     -6.102748      3.316929
  C      -4.130090     -6.418438      2.137085
  C      -5.564882     -6.146617      2.507544
  N      -5.694328     -4.776267      3.024520
  Mo     -4.070888     -4.090071      4.079010
  N      -3.493385     -5.119661      5.767711
  C      -3.748046     -6.550857      5.725398
  C      -3.401654     -7.171864      4.354710
  H      -4.808837     -6.743461      5.952872
  H      -3.184294     -7.061906      6.518449
  H      -4.182015     -7.877481      4.044003
  H      -2.454426     -7.727976      4.395173
  H      -6.200845     -6.309356      1.619112
  H      -5.890013     -6.895956      3.254351
  H      -3.812366     -5.761150      1.321183
  H      -3.982140     -7.464419      1.819964
  H      -0.719936     -4.165804      2.370925
  H      -1.793801     -4.740904      1.097966
  H      -1.273490     -5.884001      3.833218
  H      -1.520855     -6.736146      2.299319
  C      -1.045523      2.812298      2.077293
  C      -2.432338      2.969893      1.452943
  C      -3.559247      2.778332      2.453899
  O      -3.561372      1.420852      2.984817
  C      -4.227833      0.498430      2.250344
  O      -4.874064      0.721983      1.241180
  N      -4.141337     -0.738995      2.891019
  C      -4.355382     -1.916975      2.083789
  C      -3.094314     -2.606124      1.493735
  C      -3.484761     -3.242861      0.120382
  C      -2.354541     -3.278821     -0.913123
  C      -1.898273     -1.851060     -1.269425
  C      -2.016909     -0.902644     -0.057180
  C      -1.888275     -1.668000      1.264358
  C      -9.327615     -1.770001     11.287709
  C      -9.425383     -2.490626      9.942497
  C      -8.054367     -2.897204      9.438276
  O      -8.223348     -3.684878      8.227005
  C      -7.243486     -3.588420      7.291362
  O      -6.226346     -2.906883      7.409032
  N      -7.598199     -4.305795      6.185387
  C      -6.680899     -4.843482      5.198428
  C      -6.997158     -4.500092      3.725461
  C      -8.176112     -5.325042      3.179287
  C      -8.690497     -4.749857      1.859371
  C      -9.370857     -3.384575      2.098337
  C      -8.838765     -2.711738      3.375762
  C      -7.347018     -2.986057      3.574999
  C      -2.179104      3.556439      7.108268
  C      -2.943662      2.319230      6.637559
  C      -2.001184      1.183397      6.291584
  O      -2.801464      0.036201      5.870399
  C      -1.883653     -1.061448      5.527366
  O      -0.924745     -0.837230      4.798057
  N      -2.308710     -2.204168      6.078005
  C      -1.757378     -3.451063      5.625884
  C      -2.225484     -4.678988      6.468679
  C      -2.581546     -4.318216      7.925302
  C      -1.316219     -4.127664      8.764666
  C      -0.576199     -5.468243      8.963922
  C      -0.926401     -6.459897      7.841921
  C      -1.077144     -5.740858      6.497256
  H      -0.865426      3.588954      2.836466
  H      -0.257131      2.896137      1.316699
  H      -0.938199      1.834373      2.568655
  H      -2.571278      2.254853      0.627329
  H      -2.544302      3.976942      1.019081
  H      -4.542866      2.983868      2.011577
  H      -3.416186      3.409457      3.341955
  H      -3.289344     -0.802629      3.451569
  H      -5.102337     -1.676382      1.320742
  H      -4.734041     -2.798010      2.634009
  H      -3.930411     -4.235996      0.273153
  H      -4.295340     -2.628456     -0.300713
  H      -2.703790     -3.809595     -1.811489
  H      -1.496309     -3.855718     -0.538903
  H      -0.856678     -1.882076     -1.623117
  H      -2.502393     -1.461089     -2.102304
  H      -2.986605     -0.382373     -0.077078
  H      -1.246578     -0.120247     -0.110770
  H      -0.970759     -2.276445      1.239669
  H      -1.756970     -0.988480      2.117639
  H      -8.713877     -0.859941     11.211310
  H      -8.877443     -2.417774     12.054528
  H     -10.323509     -1.473006     11.642502
  H      -9.905164     -1.838384      9.195714
  H     -10.054472     -3.389239     10.040226
  H      -7.531967     -3.529567     10.173817
  H      -7.420211     -2.028480      9.215235
  H      -8.477786     -4.808082      6.287580
  H      -6.632013     -5.938730      5.313048
  H      -5.666918     -4.429299      5.366578
  H      -7.907690     -6.384892      3.082026
  H      -8.984608     -5.291340      3.928658
  H      -9.385848     -5.452243      1.378325
  H      -7.836426     -4.633831      1.172611
  H      -9.196735     -2.728302      1.232068
  H     -10.460847     -3.512938      2.178104
  H      -9.397451     -3.065473      4.256646
  H      -9.005039     -1.625201      3.329907
  H      -6.982106     -2.435683      4.451610
  H      -6.803248     -2.602724      2.702790
  H      -2.868522      4.380329      7.336848
  H      -1.481244      3.908023      6.333429
  H      -1.594782      3.343196      8.015475
  H      -3.642244      1.984923      7.422231
  H      -3.549799      2.559386      5.749540
  H      -1.393823      0.887582      7.163071
  H      -1.325831      1.459038      5.469514
  H      -3.465224     -2.601622      5.743473
  H      -0.671001     -3.404549      5.471803
  H      -2.163420     -3.781684      4.613189
  H      -3.206641     -3.417352      7.936364
  H      -3.195737     -5.132968      8.341805
  H      -0.665620     -3.400458      8.252488
  H      -1.571463     -3.678266      9.735059
  H      -0.848854     -5.909594      9.934389
  H       0.510931     -5.298237      8.988320
  H      -1.862709     -6.981828      8.095334
  H      -0.153980     -7.238823      7.758566
  H      -1.197006     -6.485643      5.699344
  H      -0.129887     -5.223451      6.277843
  N      -4.418828     -2.470641      5.046461
  N      -4.777057     -1.266716      5.669073
  H      -4.795303     -0.520265      4.954138
  H      -5.677240     -1.371562      6.178090
  H      -3.993159     -1.038237      6.359806
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.926553602118
  N      -2.793209     -3.628880      2.550065
  C      -1.747843     -4.566326      2.159045
  C      -1.873202     -5.891069      2.895638
  N      -3.276961     -6.110610      3.300592
  C      -4.135158     -6.429960      2.130685
  C      -5.565399     -6.164648      2.525698
  N      -5.685339     -4.799172      3.057152
  Mo     -4.061112     -4.094467      4.077926
  N      -3.454422     -5.126076      5.749016
  C      -3.718472     -6.555501      5.712046
  C      -3.381545     -7.178895      4.340905
  H      -4.778972     -6.743152      5.945631
  H      -3.153231     -7.068529      6.502769
  H      -4.159803     -7.890250      4.038186
  H      -2.430344     -7.728839      4.374418
  H      -6.217504     -6.318374      1.647935
  H      -5.879572     -6.919087      3.271937
  H      -3.833556     -5.770569      1.310110
  H      -3.985484     -7.474797      1.810697
  H      -0.738113     -4.152356      2.337619
  H      -1.818927     -4.737252      1.075728
  H      -1.267818     -5.878691      3.808185
  H      -1.514356     -6.729876      2.274314
  C      -1.033497      2.812137      2.082761
  C      -2.417835      2.975606      1.455114
  C      -3.548247      2.794418      2.453936
  O      -3.555970      1.439390      2.991312
  C      -4.230868      0.518373      2.263148
  O      -4.885950      0.743348      1.260002
  N      -4.132803     -0.722629      2.896173
  C      -4.361497     -1.894972      2.084225
  C      -3.109375     -2.598052      1.491742
  C      -3.510448     -3.226847      0.117687
  C      -2.387214     -3.261018     -0.923353
  C      -1.924275     -1.832954     -1.270437
  C      -2.028511     -0.892946     -0.050377
  C      -1.897015     -1.668761      1.264621
  C      -9.398690     -1.713818     11.246786
  C      -9.482265     -2.477695      9.924979
  C      -8.102210     -2.853712      9.421920
  O      -8.253648     -3.679794      8.234189
  C      -7.283608     -3.580685      7.290505
  O      -6.283659     -2.868856      7.385569
  N      -7.621856     -4.333999      6.204305
  C      -6.684732     -4.858938      5.228317
  C      -6.990787     -4.515384      3.753317
  C      -8.169260     -5.339026      3.203063
  C      -8.679510     -4.764218      1.881537
  C      -9.357894     -3.397437      2.117749
  C      -8.829832     -2.725568      3.397146
  C      -7.339386     -3.001646      3.600410
  C      -2.188589      3.560486      7.099298
  C      -2.932806      2.312110      6.626266
  C      -1.973697      1.184581      6.300125
  O      -2.753882      0.028561      5.870244
  C      -1.836760     -1.064357      5.547651
  O      -0.865599     -0.847936      4.832578
  N      -2.270506     -2.206435      6.099636
  C      -1.714308     -3.450857      5.637518
  C      -2.191849     -4.688429      6.461766
  C      -2.561642     -4.342515      7.918607
  C      -1.303444     -4.156739      8.769527
  C      -0.560971     -5.497379      8.960215
  C      -0.900626     -6.480613      7.827349
  C      -1.044875     -5.751338      6.487573
  H      -0.850356      3.589534      2.840503
  H      -0.242483      2.889895      1.324194
  H      -0.931810      1.834829      2.576661
  H      -2.559052      2.259323      0.630785
  H      -2.522839      3.981593      1.016940
  H      -4.529858      3.002626      2.008674
  H      -3.404240      3.430793      3.337991
  H      -3.279578     -0.783180      3.454986
  H      -5.101096     -1.637686      1.319505
  H      -4.763374     -2.769060      2.629748
  H      -3.960244     -4.218391      0.270158
  H      -4.321254     -2.607685     -0.296122
  H      -2.744451     -3.782233     -1.824182
  H      -1.529663     -3.846215     -0.560571
  H      -0.885591     -1.867453     -1.632353
  H      -2.531430     -1.432456     -2.096137
  H      -2.994848     -0.365998     -0.061735
  H      -1.253733     -0.114869     -0.103348
  H      -0.983612     -2.282333      1.228163
  H      -1.755622     -0.996741      2.122260
  H      -8.816113     -0.786638     11.138219
  H      -8.921115     -2.322082     12.029323
  H     -10.400823     -1.438831     11.601802
  H      -9.989129     -1.864897      9.162787
  H     -10.081070     -3.392865     10.054741
  H      -7.553767     -3.446959     10.170948
  H      -7.499118     -1.970710      9.170553
  H      -8.486025     -4.859585      6.317550
  H      -6.626051     -5.953972      5.340685
  H      -5.676295     -4.438991      5.414597
  H      -7.902915     -6.399744      3.110476
  H      -8.980278     -5.302600      3.949611
  H      -9.374756     -5.465156      1.398190
  H      -7.824250     -4.649635      1.195924
  H      -9.180180     -2.741735      1.251710
  H     -10.448485     -3.523742      2.193074
  H      -9.392540     -3.079100      4.275476
  H      -8.995574     -1.638934      3.350893
  H      -6.973710     -2.450661      4.476225
  H      -6.794669     -2.620104      2.728069
  H      -2.889322      4.378562      7.314146
  H      -1.484087      3.915689      6.332045
  H      -1.613592      3.360234      8.015493
  H      -3.638619      1.975601      7.403606
  H      -3.530283      2.540093      5.729533
  H      -1.378000      0.899030      7.183106
  H      -1.287529      1.464899      5.488394
  H      -3.427502     -2.598749      5.751918
  H      -0.626621     -3.404546      5.495770
  H      -2.114259     -3.764214      4.619517
  H      -3.190098     -3.443846      7.932775
  H      -3.175733     -5.163470      8.323073
  H      -0.650648     -3.423051      8.269687
  H      -1.566155     -3.718014      9.742832
  H      -0.837281     -5.948817      9.925042
  H       0.525532     -5.324515      8.992993
  H      -1.836309     -7.008427      8.070825
  H      -0.125366     -7.256685      7.743216
  H      -1.160385     -6.488297      5.681444
  H      -0.096160     -5.232846      6.277202
  N      -4.405481     -2.488717      5.052168
  N      -4.787131     -1.284605      5.660831
  H      -4.820857     -0.545077      4.937730
  H      -5.679834     -1.407668      6.181321
  H      -4.004056     -1.034804      6.338706
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.941134654259
  N      -2.813510     -3.636499      2.534314
  C      -1.762394     -4.563688      2.132635
  C      -1.870439     -5.889101      2.869610
  N      -3.269139     -6.119485      3.282785
  C      -4.140731     -6.441234      2.124838
  C      -5.565773     -6.182661      2.545799
  N      -5.676474     -4.822405      3.092251
  Mo     -4.048733     -4.100099      4.075919
  N      -3.412523     -5.133500      5.728082
  C      -3.685566     -6.561097      5.697020
  C      -3.358177     -7.186756      4.325250
  H      -4.745828     -6.743689      5.936198
  H      -3.118973     -7.076363      6.485280
  H      -4.134030     -7.904504      4.031582
  H      -2.402812     -7.729950      4.351650
  H      -6.233889     -6.327262      1.679131
  H      -5.868194     -6.942628      3.291200
  H      -3.857105     -5.778875      1.300013
  H      -3.990870     -7.484660      1.800396
  H      -0.754825     -4.140919      2.300470
  H      -1.843365     -4.734969      1.049881
  H      -1.259969     -5.873493      3.778826
  H      -1.507405     -6.724170      2.245306
  C      -1.016737      2.807801      2.092367
  C      -2.398825      2.979896      1.462562
  C      -3.532243      2.808846      2.459679
  O      -3.546648      1.455601      3.001684
  C      -4.230940      0.537335      2.279063
  O      -4.895877      0.765894      1.283109
  N      -4.122130     -0.707809      2.902277
  C      -4.366219     -1.874251      2.085192
  C      -3.123647     -2.590838      1.488952
  C      -3.537325     -3.210826      0.114028
  C      -2.423023     -3.240613     -0.936561
  C      -1.955611     -1.811600     -1.274101
  C      -2.043637     -0.881729     -0.045114
  C      -1.905894     -1.669525      1.262046
  C      -9.488362     -1.649604     11.194334
  C      -9.550199     -2.461138      9.900220
  C      -8.159600     -2.801691      9.401177
  O      -8.286161     -3.670052      8.240889
  C      -7.325040     -3.568929      7.290617
  O      -6.346023     -2.824192      7.361868
  N      -7.641507     -4.362383      6.227407
  C      -6.685353     -4.874539      5.261966
  C      -6.983157     -4.531599      3.785216
  C      -8.162098     -5.354754      3.234006
  C      -8.671486     -4.781538      1.911562
  C      -9.348211     -3.413490      2.145649
  C      -8.821436     -2.741599      3.425415
  C      -7.331476     -3.018528      3.629586
  C      -2.202916      3.562634      7.091897
  C      -2.923950      2.301447      6.617619
  C      -1.945639      1.185657      6.309294
  O      -2.703054      0.019064      5.871593
  C      -1.788120     -1.067662      5.566545
  O      -0.804413     -0.857997      4.866768
  N      -2.230504     -2.210500      6.117866
  C      -1.669123     -3.451681      5.646032
  C      -2.155746     -4.698517      6.451633
  C      -2.537588     -4.367246      7.908970
  C      -1.285867     -4.186202      8.770342
  C      -0.540294     -5.526531      8.951908
  C      -0.870132     -6.501414      7.808784
  C      -1.009511     -5.762234      6.473999
  H      -0.829280      3.584355      2.849921
  H      -0.223797      2.879964      1.335236
  H      -0.921685      1.830046      2.586801
  H      -2.543707      2.263865      0.638520
  H      -2.495994      3.985772      1.022245
  H      -4.511834      3.020837      2.012023
  H      -3.386204      3.448958      3.340608
  H      -3.267781     -0.768527      3.458879
  H      -5.097480     -1.598479      1.318923
  H      -4.792438     -2.739259      2.627402
  H      -3.988634     -4.201896      0.266124
  H      -4.350262     -2.588277     -0.290524
  H      -2.789747     -3.751378     -1.839553
  H      -1.565102     -3.833535     -0.587361
  H      -0.920654     -1.848073     -1.646347
  H      -2.568061     -1.400259     -2.090534
  H      -3.007011     -0.349145     -0.044667
  H      -1.265118     -0.107380     -0.097989
  H      -0.996469     -2.287507      1.211166
  H      -1.753045     -1.005827      2.124254
  H      -8.941929     -0.705405     11.050174
  H      -8.983355     -2.211580     11.994121
  H     -10.497926     -1.400269     11.547186
  H     -10.084175     -1.894828      9.120767
  H     -10.113515     -3.393055     10.065143
  H      -7.585127     -3.349219     10.165279
  H      -7.591831     -1.904844      9.118436
  H      -8.488361     -4.911932      6.354319
  H      -6.618487     -5.969273      5.372406
  H      -5.682455     -4.449471      5.464704
  H      -7.897713     -6.416301      3.145873
  H      -8.973696     -5.315070      3.979713
  H      -9.367397     -5.481940      1.428388
  H      -7.816717     -4.668319      1.225065
  H      -9.169015     -2.758772      1.279147
  H     -10.439106     -3.538261      2.219391
  H      -9.385605     -3.094698      4.302870
  H      -8.986827     -1.654924      3.378505
  H      -6.963999     -2.465932      4.503543
  H      -6.788091     -2.638918      2.755608
  H      -2.917006      4.372173      7.294831
  H      -1.494616      3.923994      6.330998
  H      -1.635191      3.376003      8.015526
  H      -3.634144      1.959814      7.388803
  H      -3.514684      2.515502      5.713323
  H      -1.359776      0.910964      7.202280
  H      -1.250848      1.473103      5.507189
  H      -3.385012     -2.592740      5.757202
  H      -0.579990     -3.404658      5.519270
  H      -2.061657     -3.746303      4.622450
  H      -3.169166     -3.470680      7.926669
  H      -3.151443     -5.193948      8.302086
  H      -0.631760     -3.445831      8.282369
  H      -1.555645     -3.758457      9.746602
  H      -0.819188     -5.987950      9.911273
  H       0.545463     -5.350377      8.991859
  H      -1.804607     -7.035490      8.043080
  H      -0.091501     -7.273975      7.723105
  H      -1.121520     -6.491544      5.660190
  H      -0.059711     -5.242579      6.271675
  N      -4.387526     -2.505601      5.059455
  N      -4.791109     -1.301719      5.655845
  H      -4.842012     -0.570279      4.924336
  H      -5.675757     -1.443313      6.188366
  H      -4.008029     -1.031107      6.320015
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.954109400494
  N      -2.831373     -3.644324      2.516337
  C      -1.776133     -4.562037      2.102743
  C      -1.866919     -5.887963      2.840218
  N      -3.259670     -6.129192      3.263897
  C      -4.146816     -6.452011      2.119794
  C      -5.565898     -6.200605      2.567953
  N      -5.667791     -4.845924      3.129877
  Mo     -4.033940     -4.106935      4.073511
  N      -3.367963     -5.142280      5.705483
  C      -3.649533     -6.568032      5.680583
  C      -3.331727     -7.195514      4.307946
  H      -4.709558     -6.745573      5.924957
  H      -3.081580     -7.085709      6.466217
  H      -4.104839     -7.920170      4.024065
  H      -2.371996     -7.731351      4.326814
  H      -6.249603     -6.336210      1.712559
  H      -5.855854     -6.966684      3.312006
  H      -3.882807     -5.785740      1.291388
  H      -3.998170     -7.493730      1.789304
  H      -0.770339     -4.131624      2.259439
  H      -1.867912     -4.733876      1.020684
  H      -1.249993     -5.868514      3.745127
  H      -1.500612     -6.719229      2.212385
  C      -0.995009      2.799360      2.106673
  C      -2.374844      2.982616      1.475386
  C      -3.511031      2.821597      2.470964
  O      -3.533343      1.469550      3.015989
  C      -4.227956      0.555471      2.297964
  O      -4.903427      0.789692      1.310279
  N      -4.109624     -0.694241      2.909585
  C      -4.369775     -1.854724      2.087282
  C      -3.137516     -2.584404      1.485741
  C      -3.565472     -3.194507      0.109742
  C      -2.461872     -3.217036     -0.952119
  C      -1.991928     -1.786425     -1.279468
  C      -2.062048     -0.868639     -0.040428
  C      -1.915157     -1.670268      1.257330
  C      -9.594282     -1.576987     11.129115
  C      -9.626942     -2.439888      9.867692
  C      -8.225131     -2.740776      9.374799
  O      -8.320109     -3.654733      8.246690
  C      -7.366790     -3.553036      7.290876
  O      -6.412187     -2.773776      7.336332
  N      -7.656613     -4.390125      6.254775
  C      -6.682847     -4.890032      5.299487
  C      -6.974405     -4.548701      3.821197
  C      -8.154632     -5.372177      3.271936
  C      -8.666328     -4.801544      1.949346
  C      -9.341825     -3.432556      2.182177
  C      -8.813775     -2.759808      3.460874
  C      -7.323495     -3.036555      3.662801
  C      -2.223624      3.563052      7.084924
  C      -2.918687      2.287460      6.610912
  C      -1.918822      1.186705      6.318717
  O      -2.651085      0.007925      5.874536
  C      -1.738360     -1.071464      5.584880
  O      -0.741620     -0.866921      4.902154
  N      -2.189326     -2.216534      6.132830
  C      -1.622229     -3.453934      5.651791
  C      -2.117240     -4.709717      6.438686
  C      -2.509131     -4.393240      7.896922
  C      -1.263101     -4.216951      8.767453
  C      -0.513656     -5.556564      8.938920
  C      -0.834609     -6.522936      7.785952
  C      -0.971048     -5.773929      6.456405
  H      -0.802274      3.573676      2.865171
  H      -0.200525      2.866267      1.350670
  H      -0.907683      1.820298      2.600006
  H      -2.524469      2.268121      0.650758
  H      -2.463205      3.989169      1.034693
  H      -4.488482      3.038455      2.021210
  H      -3.362196      3.464156      3.349547
  H      -3.254196     -0.757801      3.463599
  H      -5.092027     -1.559235      1.319783
  H      -4.820811     -2.708423      2.627743
  H      -4.015422     -4.186426      0.260876
  H      -4.382501     -2.570068     -0.283523
  H      -2.839433     -3.716363     -1.857039
  H      -1.602656     -3.817240     -0.618735
  H      -0.961468     -1.823396     -1.663903
  H      -2.611594     -1.363808     -2.084627
  H      -3.022707     -0.331363     -0.025111
  H      -1.280376     -0.097487     -0.093476
  H      -1.009838     -2.292176      1.189476
  H      -1.749459     -1.016035      2.124508
  H      -9.088574     -0.617053     10.945597
  H      -9.062691     -2.085614     11.947192
  H     -10.611906     -1.356575     11.477966
  H     -10.187137     -1.927296      9.069720
  H     -10.150076     -3.387440     10.071344
  H      -7.625445     -3.235695     10.155122
  H      -7.696472     -1.831805      9.057026
  H      -8.484451     -4.963565      6.398244
  H      -6.609297     -5.984352      5.408723
  H      -5.685382     -4.460440      5.516650
  H      -7.891948     -6.434451      3.187884
  H      -8.965017     -5.328948      4.018665
  H      -9.363586     -5.502272      1.468591
  H      -7.813664     -4.689508      1.260024
  H      -9.163239     -2.779046      1.314639
  H     -10.432758     -3.556414      2.256956
  H      -9.376880     -3.112505      4.339039
  H      -8.979258     -1.673171      3.413273
  H      -6.953093     -2.481628      4.533994
  H      -6.783796     -2.658930      2.785696
  H      -2.952920      4.361476      7.277509
  H      -1.514374      3.932735      6.328917
  H      -1.661087      3.390959      8.014546
  H      -3.630422      1.938291      7.377363
  H      -3.504552      2.485709      5.700176
  H      -1.340948      0.923645      7.220359
  H      -1.217621      1.483326      5.525336
  H      -3.338134     -2.584565      5.759565
  H      -0.531693     -3.405319      5.542101
  H      -2.005980     -3.728476      4.622128
  H      -3.143676     -3.498728      7.918946
  H      -3.122477     -5.225414      8.279291
  H      -0.608633     -3.469479      8.291068
  H      -1.539441     -3.800745      9.746856
  H      -0.793870     -6.028088      9.892974
  H       0.571267     -5.376667      8.984742
  H      -1.767289     -7.063674      8.011953
  H      -0.052195     -7.291410      7.697675
  H      -1.080503     -6.495726      5.635371
  H      -0.020601     -5.252909      6.260938
  N      -4.365551     -2.522273      5.067655
  N      -4.790232     -1.318891      5.653178
  H      -4.859568     -0.596902      4.912872
  H      -5.667159     -1.478669      6.196910
  H      -4.006935     -1.027702      6.303562
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.965662475569
  N      -2.846771     -3.652129      2.497431
  C      -1.789014     -4.561822      2.071899
  C      -1.863728     -5.888035      2.810154
  N      -3.250198     -6.139408      3.245262
  C      -4.153915     -6.461881      2.115860
  C      -5.566675     -6.217260      2.590724
  N      -5.659959     -4.868329      3.168163
  Mo     -4.018365     -4.114278      4.070603
  N      -3.324405     -5.151192      5.682517
  C      -3.614581     -6.575042      5.664062
  C      -3.305244     -7.204467      4.290764
  H      -4.674678     -6.747052      5.912330
  H      -3.046194     -7.095148      6.447692
  H      -4.075131     -7.936394      4.016699
  H      -2.341103     -7.732566      4.302688
  H      -6.264572     -6.343904      1.745900
  H      -5.844745     -6.989785      3.332645
  H      -3.909678     -5.791127      1.284796
  H      -4.007932     -7.501750      1.778267
  H      -0.784534     -4.125294      2.217862
  H      -1.891618     -4.734552      0.990637
  H      -1.239960     -5.864278      3.710421
  H      -1.494874     -6.715811      2.178847
  C      -0.967868      2.787702      2.123266
  C      -2.344962      2.983477      1.489955
  C      -3.484441      2.833012      2.483391
  O      -3.515990      1.482138      3.031263
  C      -4.220968      0.572993      2.316905
  O      -4.906516      0.814037      1.337666
  N      -4.095085     -0.681279      2.916380
  C      -4.371137     -1.836188      2.089035
  C      -3.149567     -2.578993      1.482250
  C      -3.591895     -3.178989      0.105031
  C      -2.499650     -3.192095     -0.968527
  C      -2.028433     -1.759565     -1.285438
  C      -2.080190     -0.854983     -0.036035
  C      -1.923039     -1.671476      1.251326
  C      -9.698277     -1.510942     11.066685
  C      -9.701140     -2.419528      9.837397
  C      -8.290105     -2.684127      9.350264
  O      -8.354058     -3.638199      8.253260
  C      -7.406176     -3.538016      7.293807
  O      -6.472500     -2.731426      7.318113
  N      -7.669176     -4.414762      6.284673
  C      -6.680542     -4.903300      5.337926
  C      -6.965869     -4.563739      3.857808
  C      -8.148025     -5.387449      3.311756
  C      -8.663070     -4.820036      1.989150
  C      -9.336903     -3.449856      2.220573
  C      -8.805999     -2.775527      3.497192
  C      -7.315111     -3.052315      3.695454
  C      -2.254776      3.564345      7.071900
  C      -2.920623      2.272335      6.600765
  C      -1.896872      1.189547      6.325173
  O      -2.601610     -0.003109      5.876635
  C      -1.689884     -1.074868      5.602970
  O      -0.678814     -0.874464      4.940371
  N      -2.150463     -2.222975      6.144899
  C      -1.576724     -3.456839      5.656861
  C      -2.080496     -4.720681      6.425214
  C      -2.481838     -4.418049      7.884073
  C      -1.241582     -4.246285      8.763672
  C      -0.487988     -5.584836      8.925701
  C      -0.800074     -6.543226      7.763577
  C      -0.933976     -5.785335      6.438852
  H      -0.769786      3.559189      2.883239
  H      -0.171602      2.849263      1.368682
  H      -0.889313      1.807046      2.614914
  H      -2.499465      2.270912      0.664478
  H      -2.423532      3.990928      1.049405
  H      -4.459301      3.055089      2.030788
  H      -3.333029      3.477825      3.359780
  H      -3.239342     -0.749423      3.468900
  H      -5.083034     -1.520373      1.319836
  H      -4.847720     -2.676079      2.629138
  H      -4.037718     -4.173052      0.254570
  H      -4.414594     -2.554501     -0.276116
  H      -2.888428     -3.679604     -1.875159
  H      -1.638690     -3.799027     -0.651968
  H      -1.002856     -1.795980     -1.682717
  H      -2.656139     -1.325745     -2.078316
  H      -3.038179     -0.313744     -0.004469
  H      -1.295713     -0.086695     -0.089147
  H      -1.022059     -2.297003      1.165541
  H      -1.744200     -1.027280      2.123475
  H      -9.230302     -0.539638     10.846514
  H      -9.145162     -1.968713     11.900377
  H     -10.722625     -1.317220     11.411586
  H     -10.282526     -1.958199      9.023515
  H     -10.186959     -3.378450     10.077087
  H      -7.670154     -3.129529     10.144355
  H      -7.797027     -1.767165      8.999899
  H      -8.478793     -5.008961      6.444959
  H      -6.602221     -5.997192      5.446297
  H      -5.688411     -4.470395      5.568094
  H      -7.887357     -6.450528      3.231801
  H      -8.956454     -5.339973      4.060207
  H      -9.362315     -5.521396      1.512215
  H      -7.813160     -4.709868      1.296119
  H      -9.159466     -2.798102      1.351488
  H     -10.427810     -3.572508      2.297638
  H      -9.366879     -3.127145      4.377068
  H      -8.971158     -1.688893      3.448400
  H      -6.940918     -2.494301      4.562901
  H      -6.780324     -2.677712      2.813976
  H      -3.001136      4.349299      7.254084
  H      -1.546839      3.943470      6.319359
  H      -1.696132      3.409032      8.006799
  H      -3.631681      1.914427      7.363872
  H      -3.502771      2.451820      5.684092
  H      -1.326022      0.939899      7.235004
  H      -1.190814      1.496333      5.539789
  H      -3.289771     -2.573211      5.758487
  H      -0.484864     -3.406138      5.566998
  H      -1.949162     -3.710498      4.620273
  H      -3.118861     -3.525297      7.909903
  H      -3.095131     -5.254949      8.256195
  H      -0.586952     -3.491731      8.298935
  H      -1.524893     -3.841489      9.745861
  H      -0.769330     -6.065909      9.874639
  H       0.596029     -5.400999      8.977136
  H      -1.730767     -7.090597      7.981634
  H      -0.013674     -7.307389      7.672983
  H      -1.041238     -6.500317      5.611425
  H       0.017026     -5.263145      6.249549
  N      -4.342221     -2.538117      5.074258
  N      -4.788083     -1.334989      5.648446
  H      -4.875998     -0.624591      4.898085
  H      -5.658762     -1.511477      6.200944
  H      -4.005455     -1.022723      6.285831
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.975966837089
  N      -2.860218     -3.659711      2.479211
  C      -1.800503     -4.561772      2.041684
  C      -1.859685     -5.888609      2.779956
  N      -3.239757     -6.150534      3.226116
  C      -4.159764     -6.471248      2.111256
  C      -5.566333     -6.234593      2.611605
  N      -5.652785     -4.892093      3.205355
  Mo     -4.003273     -4.123926      4.067562
  N      -3.283279     -5.162854      5.659397
  C      -3.581365     -6.584914      5.646077
  C      -3.278044     -7.214983      4.272023
  H      -4.641901     -6.751754      5.896189
  H      -3.013599     -7.107755      6.428260
  H      -4.043614     -7.954663      4.006356
  H      -2.309167     -7.734443      4.277772
  H      -6.276452     -6.352465      1.776081
  H      -5.832713     -7.014627      3.349988
  H      -3.934999     -5.794849      1.279079
  H      -4.016687     -7.508801      1.765145
  H      -0.797267     -4.119913      2.178127
  H      -1.913243     -4.735016      0.961167
  H      -1.229466     -5.860411      3.675799
  H      -1.488067     -6.712568      2.144941
  C      -0.942594      2.776662      2.147477
  C      -2.317005      2.986006      1.512821
  C      -3.459633      2.843459      2.503797
  O      -3.500052      1.492738      3.051935
  C      -4.214311      0.589419      2.338986
  O      -4.909513      0.838738      1.368509
  N      -4.081802     -0.669878      2.924786
  C      -4.372015     -1.819280      2.091740
  C      -3.160540     -2.573998      1.480052
  C      -3.616074     -3.163621      0.101176
  C      -2.535291     -3.164158     -0.983856
  C      -2.064586     -1.729068     -1.289422
  C      -2.098631     -0.839128     -0.029184
  C      -1.930603     -1.671752      1.246598
  C      -9.777179     -1.423930     10.998024
  C      -9.756688     -2.378908      9.804649
  C      -8.340252     -2.616546      9.319508
  O      -8.379773     -3.611138      8.257598
  C      -7.437199     -3.520869      7.293215
  O      -6.520855     -2.692925      7.292305
  N      -7.679088     -4.436372      6.314552
  C      -6.679808     -4.917442      5.375036
  C      -6.958375     -4.580890      3.892312
  C      -8.141002     -5.407237      3.349865
  C      -8.660139     -4.845643      2.026445
  C      -9.334553     -3.475107      2.254455
  C      -8.801712     -2.796492      3.527890
  C      -7.309696     -3.070895      3.722795
  C      -2.302283      3.562652      7.059807
  C      -2.935143      2.252466      6.593596
  C      -1.885055      1.191228      6.334191
  O      -2.559649     -0.016639      5.882744
  C      -1.646138     -1.079809      5.625287
  O      -0.619292     -0.880858      4.987222
  N      -2.117181     -2.232398      6.156694
  C      -1.534856     -3.462197      5.663033
  C      -2.046924     -4.734184      6.411787
  C      -2.456427     -4.446034      7.871534
  C      -1.221497     -4.279436      8.759537
  C      -0.463171     -5.616671      8.910791
  C      -0.766913     -6.566303      7.739232
  C      -0.899487     -5.798867      6.419937
  H      -0.739515      3.543394      2.910912
  H      -0.144765      2.835214      1.394307
  H      -0.872392      1.793236      2.634812
  H      -2.476164      2.277209      0.684916
  H      -2.386146      3.995287      1.074840
  H      -4.431905      3.070961      2.048520
  H      -3.306118      3.488814      3.379364
  H      -3.226786     -0.743404      3.477267
  H      -5.072374     -1.483089      1.320404
  H      -4.873870     -2.643767      2.631950
  H      -4.054404     -4.161453      0.247933
  H      -4.446277     -2.541454     -0.267211
  H      -2.934779     -3.639602     -1.892281
  H      -1.671971     -3.776733     -0.684666
  H      -1.044079     -1.763255     -1.699695
  H      -2.700906     -1.284297     -2.069255
  H      -3.054158     -0.294963      0.019323
  H      -1.311921     -0.073075     -0.081580
  H      -1.033895     -2.300187      1.142334
  H      -1.739099     -1.038301      2.123965
  H      -9.342077     -0.447270     10.737765
  H      -9.205277     -1.830994     11.845222
  H     -10.805554     -1.250267     11.341560
  H     -10.356660     -1.968618      8.977061
  H     -10.209881     -3.343082     10.083946
  H      -7.702698     -3.013413     10.125269
  H      -7.878081     -1.698037      8.932999
  H      -8.472899     -5.045804      6.494237
  H      -6.598610     -6.010887      5.483882
  H      -5.693193     -4.482466      5.617147
  H      -7.880429     -6.470713      3.274949
  H      -8.947731     -5.356170      4.099774
  H      -9.360239     -5.549551      1.554526
  H      -7.813133     -4.737109      1.329600
  H      -9.159124     -2.826072      1.382938
  H     -10.425226     -3.598153      2.334021
  H      -9.359635     -3.146457      4.410180
  H      -8.968003     -1.710164      3.476257
  H      -6.932836     -2.507381      4.585111
  H      -6.780438     -2.700610      2.835999
  H      -3.067677      4.331303      7.232095
  H      -1.598246      3.952947      6.309341
  H      -1.746133      3.426232      7.999105
  H      -3.643083      1.884089      7.354675
  H      -3.514787      2.410619      5.671652
  H      -1.320071      0.956433      7.251493
  H      -1.176045      1.509950      5.556061
  H      -3.242830     -2.562115      5.756168
  H      -0.441974     -3.408065      5.595583
  H      -1.892948     -3.693543      4.618503
  H      -3.095441     -3.554828      7.902073
  H      -3.069785     -5.287408      8.233355
  H      -0.567213     -3.517201      8.307082
  H      -1.511607     -3.887077      9.744788
  H      -0.744817     -6.107903      9.854411
  H       0.619888     -5.428628      8.967226
  H      -1.695258     -7.120644      7.949557
  H       0.023662     -7.325783      7.645278
  H      -1.005253     -6.506682      5.586019
  H       0.051776     -5.275243      6.236243
  N      -4.320853     -2.556423      5.080518
  N      -4.788465     -1.354442      5.644763
  H      -4.895416     -0.656509      4.884143
  H      -5.653808     -1.546533      6.203684
  H      -4.007713     -1.020860      6.270324
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.985203428168
  N      -2.871003     -3.665912      2.461725
  C      -1.811625     -4.563353      2.013021
  C      -1.857734     -5.890273      2.752453
  N      -3.231562     -6.160473      3.210304
  C      -4.167969     -6.478561      2.110211
  C      -5.567794     -6.248059      2.634838
  N      -5.646629     -4.911696      3.243641
  Mo     -3.988005     -4.131013      4.065107
  N      -3.244767     -5.170946      5.638479
  C      -3.552467     -6.590930      5.631153
  C      -3.254536     -7.223241      4.257268
  H      -4.613954     -6.750817      5.881816
  H      -2.986946     -7.116509      6.413065
  H      -4.016068     -7.970245      4.000033
  H      -2.281456     -7.734774      4.257903
  H      -6.288972     -6.357641      1.807992
  H      -5.823281     -7.034985      3.369784
  H      -3.961109     -5.797191      1.277294
  H      -4.029588     -7.514149      1.756052
  H      -0.808693     -4.118454      2.139921
  H      -1.934651     -4.738015      0.933498
  H      -1.221126     -5.857514      3.643784
  H      -1.484766     -6.711575      2.114464
  C      -0.910211      2.763058      2.166562
  C      -2.281730      2.987752      1.531030
  C      -3.427452      2.854180      2.519686
  O      -3.478368      1.503748      3.068029
  C      -4.202290      0.606784      2.356174
  O      -4.906001      0.864801      1.393987
  N      -4.065677     -0.657000      2.929235
  C      -4.369918     -1.801879      2.092014
  C      -3.168881     -2.569604      1.476860
  C      -3.637613     -3.150848      0.097360
  C      -2.568672     -3.139313     -0.999111
  C      -2.098629     -1.702184     -1.295459
  C      -2.114318     -0.825512     -0.025797
  C      -1.935555     -1.672864      1.238992
  C      -9.864328     -1.369924     10.950033
  C      -9.820388     -2.355895      9.782837
  C      -8.398767     -2.570457      9.302360
  O      -8.414697     -3.592287      8.265626
  C      -7.471279     -3.508182      7.302320
  O      -6.567009     -2.666491      7.290534
  N      -7.690737     -4.452302      6.346780
  C      -6.681652     -4.924961      5.412406
  C      -6.951951     -4.591869      3.926488
  C      -8.135949     -5.419936      3.388003
  C      -8.658093     -4.865143      2.062935
  C      -9.330964     -3.492890      2.285216
  C      -8.795085     -2.808816      3.554304
  C      -7.302401     -3.083198      3.746624
  C      -2.350772      3.564930      7.034015
  C      -2.949316      2.235339      6.577570
  C      -1.872833      1.196585      6.336340
  O      -2.517028     -0.027064      5.885576
  C      -1.600126     -1.082694      5.647595
  O      -0.555128     -0.885038      5.039984
  N      -2.085127     -2.239292      6.165102
  C      -1.494162     -3.466375      5.669227
  C      -2.015590     -4.744596      6.399525
  C      -2.430967     -4.468268      7.860016
  C      -1.200227     -4.307878      8.754925
  C      -0.438697     -5.644470      8.896240
  C      -0.736693     -6.586212      7.716841
  C      -0.868372     -5.810700      6.402272
  H      -0.701235      3.524315      2.933850
  H      -0.110991      2.818179      1.414618
  H      -0.849337      1.776619      2.648980
  H      -2.446469      2.283139      0.700589
  H      -2.340368      3.998973      1.095961
  H      -4.396872      3.088072      2.061716
  H      -3.271104      3.499667      3.394654
  H      -3.212333     -0.736553      3.482930
  H      -5.057713     -1.446151      1.317907
  H      -4.896998     -2.608258      2.634080
  H      -4.066517     -4.153051      0.242421
  H      -4.476357     -2.532961     -0.258574
  H      -2.978927     -3.604075     -1.908323
  H      -1.703008     -3.756609     -0.716369
  H      -1.083541     -1.734526     -1.719059
  H      -2.743757     -1.247655     -2.062314
  H      -3.066901     -0.278096      0.039125
  H      -1.324989     -0.062170     -0.078537
  H      -1.043622     -2.304544      1.117101
  H      -1.731297     -1.049109      2.120496
  H      -9.454466     -0.389820     10.663149
  H      -9.281664     -1.739392     11.807045
  H     -10.896580     -1.213466     11.290124
  H     -10.431214     -1.983782      8.945200
  H     -10.248567     -3.323464     10.088569
  H      -7.751007     -2.931431     10.116790
  H      -7.959750     -1.651060      8.891789
  H      -8.471723     -5.073787      6.539677
  H      -6.598936     -6.018097      5.521152
  H      -5.699407     -4.488506      5.665857
  H      -7.876645     -6.484118      3.319149
  H      -8.941262     -5.363710      4.138985
  H      -9.360055     -5.571282      1.597124
  H      -7.813738     -4.760748      1.362274
  H      -9.156257     -2.848258      1.410303
  H     -10.421606     -3.614398      2.367346
  H      -9.350737     -3.154636      4.439572
  H      -8.960534     -1.722596      3.498047
  H      -6.922579     -2.512822      4.602614
  H      -6.777123     -2.720644      2.854025
  H      -3.135512      4.316280      7.194991
  H      -1.652286      3.964892      6.283470
  H      -1.796398      3.450731      7.977287
  H      -3.652725      1.858038      7.338529
  H      -3.526898      2.368798      5.650581
  H      -1.313372      0.978839      7.261041
  H      -1.161902      1.526024      5.564270
  H      -3.193461     -2.544770      5.750114
  H      -0.400628     -3.409177      5.626164
  H      -1.835480     -3.675285      4.616400
  H      -3.069947     -3.577194      7.894708
  H      -3.045768     -5.312200      8.213320
  H      -0.545683     -3.539299      8.313740
  H      -1.495839     -3.926654      9.742917
  H      -0.720221     -6.144279      9.835371
  H       0.643688     -5.453620      8.956253
  H      -1.663224     -7.145857      7.921030
  H       0.056864     -7.342206      7.619575
  H      -0.974925     -6.512270      5.563133
  H       0.083685     -5.287346      6.222252
  N      -4.298051     -2.569917      5.082848
  N      -4.785494     -1.368159      5.635573
  H      -4.909205     -0.684524      4.863536
  H      -5.647301     -1.572156      6.198800
  H      -4.007887     -1.013395      6.250333
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6562.993501090092
  N      -2.881358     -3.672033      2.445812
  C      -1.821469     -4.562468      1.983597
  C      -1.851878     -5.890788      2.721290
  N      -3.218674     -6.172467      3.190682
  C      -4.170685     -6.487224      2.104837
  C      -5.564063     -6.267728      2.653785
  N      -5.639412     -4.939141      3.280049
  Mo     -3.973274     -4.144362      4.062943
  N      -3.206137     -5.187749      5.615862
  C      -3.520286     -6.606249      5.610392
  C      -3.224710     -7.236379      4.235536
  H      -4.582730     -6.761822      5.859585
  H      -2.956921     -7.135267      6.391512
  H      -3.980122     -7.991647      3.983769
  H      -2.246375     -7.737696      4.230483
  H      -6.295202     -6.369752      1.835030
  H      -5.806366     -7.063900      3.383291
  H      -3.982477     -5.798590      1.273332
  H      -4.034944     -7.519668      1.740216
  H      -0.819514     -4.113353      2.101665
  H      -1.954826     -4.736708      0.904909
  H      -1.208879     -5.853832      3.607980
  H      -1.476516     -6.707534      2.078580
  C      -0.891778      2.755833      2.201223
  C      -2.262689      2.997212      1.570633
  C      -3.408262      2.863323      2.559415
  O      -3.465222      1.509760      3.099555
  C      -4.197520      0.621173      2.385086
  O      -4.911396      0.890865      1.433559
  N      -4.055170     -0.648703      2.940875
  C      -4.371722     -1.787668      2.097090
  C      -3.180024     -2.564744      1.476539
  C      -3.661279     -3.136513      0.095956
  C      -2.604751     -3.108521     -1.012050
  C      -2.138144     -1.668168     -1.297332
  C      -2.136189     -0.806929     -0.017199
  C      -1.945134     -1.670780      1.234755
  C      -9.911337     -1.240977     10.858500
  C      -9.851657     -2.277790      9.736954
  C      -8.429234     -2.477259      9.252571
  O      -8.428453     -3.543880      8.261679
  C      -7.490474     -3.483499      7.291201
  O      -6.601916     -2.625805      7.240651
  N      -7.695943     -4.469005      6.376129
  C      -6.681816     -4.941712      5.448479
  C      -6.945296     -4.615519      3.959154
  C      -8.127740     -5.450049      3.425602
  C      -8.655876     -4.904534      2.099096
  C      -9.332349     -3.533124      2.315657
  C      -8.795065     -2.841144      3.579738
  C      -7.300601     -3.109973      3.768411
  C      -2.418580      3.555029      7.028025
  C      -2.979784      2.205991      6.581320
  C      -1.875457      1.193768      6.353538
  O      -2.487007     -0.045711      5.902622
  C      -1.561885     -1.090725      5.681251
  O      -0.498417     -0.887615      5.109970
  N      -2.059679     -2.254836      6.176345
  C      -1.456786     -3.476581      5.676260
  C      -1.984439     -4.763200      6.385242
  C      -2.404519     -4.502481      7.847214
  C      -1.177238     -4.347985      8.747871
  C      -0.409524     -5.682498      8.875628
  C      -0.701550     -6.614445      7.686987
  C      -0.835400     -5.828569      6.378915
  H      -0.676457      3.506384      2.977243
  H      -0.093551      2.814883      1.448525
  H      -0.836492      1.763149      2.671285
  H      -2.433855      2.302169      0.733399
  H      -2.314325      4.013095      1.145612
  H      -4.376649      3.104282      2.103012
  H      -3.248176      3.503278      3.437864
  H      -3.202955     -0.734823      3.495125
  H      -5.047837     -1.412640      1.321593
  H      -4.921011     -2.577153      2.640058
  H      -4.077408     -4.144598      0.237697
  H      -4.510462     -2.524974     -0.245792
  H      -3.024933     -3.562369     -1.922306
  H      -1.735611     -3.728715     -0.746289
  H      -1.128880     -1.696022     -1.734905
  H      -2.793238     -1.204091     -2.049888
  H      -3.086279     -0.257753      0.065169
  H      -1.345233     -0.045185     -0.069294
  H      -1.057287     -2.304086      1.094227
  H      -1.728931     -1.057779      2.121003
  H      -9.529998     -0.264628     10.523549
  H      -9.311720     -1.555884     11.725538
  H     -10.944383     -1.096121     11.201338
  H     -10.479366     -1.960437      8.889323
  H     -10.251475     -3.241173     10.090543
  H      -7.765306     -2.786015     10.075391
  H      -8.017503     -1.566251      8.797464
  H      -8.464439     -5.097688      6.593512
  H      -6.598152     -6.034324      5.560856
  H      -5.704911     -4.503696      5.711862
  H      -7.865298     -6.513839      3.362585
  H      -8.931446     -5.392013      4.178098
  H      -9.357284     -5.615816      1.640268
  H      -7.815050     -4.801412      1.394027
  H      -9.161388     -2.892523      1.437049
  H     -10.422425     -3.657208      2.401174
  H      -9.346453     -3.184544      4.468555
  H      -8.963792     -1.755687      3.518681
  H      -6.919760     -2.531045      4.617930
  H      -6.780496     -2.754041      2.869995
  H      -3.223986      4.285876      7.180911
  H      -1.729334      3.967557      6.275728
  H      -1.863645      3.463529      7.973425
  H      -3.675447      1.816786      7.343455
  H      -3.557206      2.314876      5.651061
  H      -1.318985      0.992415      7.283531
  H      -1.165781      1.537593      5.586448
  H      -3.146907     -2.535399      5.747255
  H      -0.363298     -3.413310      5.658798
  H      -1.779163     -3.660628      4.614529
  H      -3.044906     -3.612677      7.888431
  H      -3.018972     -5.350624      8.190851
  H      -0.524455     -3.570832      8.319227
  H      -1.478155     -3.980680      9.739542
  H      -0.688669     -6.193245      9.809562
  H       0.671873     -5.486818      8.938186
  H      -1.625044     -7.181290      7.885030
  H       0.096133     -7.365370      7.583936
  H      -0.943088     -6.522516      5.533622
  H       0.116345     -5.303692      6.201969
  N      -4.279889     -2.592326      5.088286
  N      -4.787390     -1.394276      5.636472
  H      -4.929268     -0.721953      4.856351
  H      -5.644916     -1.610721      6.203178
  H      -4.014015     -1.019441      6.242237
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.000907497353
  N      -2.888307     -3.675739      2.428777
  C      -1.832969     -4.566904      1.956401
  C      -1.854074     -5.894293      2.697233
  N      -3.214762     -6.180129      3.179967
  C      -4.183307     -6.491552      2.109253
  C      -5.568757     -6.275244      2.681021
  N      -5.634747     -4.952162      3.319685
  Mo     -3.957869     -4.146509      4.060394
  N      -3.172221     -5.189180      5.598168
  C      -3.499263     -6.604859      5.600056
  C      -3.207977     -7.240459      4.227242
  H      -4.563807     -6.749837      5.847016
  H      -2.941597     -7.136540      6.383469
  H      -3.959955     -8.002097      3.983896
  H      -2.226421     -7.735306      4.218824
  H      -6.310007     -6.369997      1.870807
  H      -5.800970     -7.077045      3.407764
  H      -4.009923     -5.799564      1.277208
  H      -4.054780     -7.522751      1.738080
  H      -0.829638     -4.118460      2.063853
  H      -1.977533     -4.744118      0.879350
  H      -1.204492     -5.852762      3.578985
  H      -1.480202     -6.710508      2.052712
  C      -0.848764      2.740563      2.210666
  C      -2.216782      2.999853      1.581089
  C      -3.364690      2.873927      2.568209
  O      -3.433540      1.520182      3.106238
  C      -4.175958      0.639354      2.392006
  O      -4.896075      0.918766      1.447867
  N      -4.033924     -0.634071      2.936730
  C      -4.365105     -1.769496      2.091125
  C      -3.184435     -2.561253      1.469447
  C      -3.678597     -3.127827      0.089941
  C      -2.633570     -3.089969     -1.028531
  C      -2.166483     -1.648761     -1.308035
  C      -2.145363     -0.798044     -0.021095
  C      -1.945717     -1.673973      1.221171
  C     -10.023344     -1.242995     10.839192
  C      -9.935661     -2.290856      9.729801
  C      -8.506532     -2.467479      9.256588
  O      -8.479960     -3.542835      8.275175
  C      -7.530817     -3.479514      7.316046
  O      -6.647353     -2.616235      7.278044
  N      -7.709534     -4.478372      6.411140
  C      -6.685767     -4.939621      5.485994
  C      -6.940336     -4.617965      3.993475
  C      -8.125766     -5.452568      3.464987
  C      -8.657411     -4.913101      2.137373
  C      -9.329598     -3.538643      2.348363
  C      -8.786133     -2.841520      3.606867
  C      -7.291455     -3.113452      3.791303
  C      -2.452849      3.562666      6.983971
  C      -2.983902      2.195724      6.555230
  C      -1.857906      1.203698      6.344929
  O      -2.442233     -0.050698      5.900815
  C      -1.511370     -1.089538      5.703665
  O      -0.427194     -0.886718      5.174768
  N      -2.028833     -2.256936      6.176714
  C      -1.417547     -3.478463      5.680157
  C      -1.956502     -4.767649      6.373652
  C      -2.380329     -4.513571      7.835614
  C      -1.156014     -4.364986      8.741285
  C      -0.386745     -5.699340      8.862179
  C      -0.676425     -6.626458      7.669214
  C      -0.809618     -5.836600      6.363605
  H      -0.626564      3.483055      2.992445
  H      -0.049721      2.797678      1.458711
  H      -0.803219      1.743758      2.672875
  H      -2.394649      2.310898      0.740194
  H      -2.257301      4.018340      1.161098
  H      -4.330233      3.123065      2.110192
  H      -3.200789      3.511590      3.447746
  H      -3.184387     -0.727522      3.493724
  H      -5.028082     -1.377467      1.312433
  H      -4.937718     -2.537754      2.638401
  H      -4.083939     -4.140314      0.231722
  H      -4.536494     -2.522215     -0.240267
  H      -3.063644     -3.535747     -1.938190
  H      -1.762899     -3.713640     -0.775740
  H      -1.163078     -1.676276     -1.758849
  H      -2.829730     -1.176553     -2.048282
  H      -3.091194     -0.244029      0.075633
  H      -1.350453     -0.040469     -0.074833
  H      -1.063687     -2.311641      1.065724
  H      -1.716928     -1.068875      2.109752
  H      -9.659515     -0.262951     10.495782
  H      -9.423306     -1.536278     11.713482
  H     -11.061313     -1.115260     11.173792
  H     -10.563896     -1.995521      8.874683
  H     -10.318484     -3.257990     10.091742
  H      -7.842309     -2.756399     10.086295
  H      -8.109302     -1.552934      8.795593
  H      -8.469304     -5.116620      6.630268
  H      -6.600082     -6.031971      5.598052
  H      -5.712133     -4.498938      5.758916
  H      -7.865797     -6.517294      3.407499
  H      -8.927413     -5.388773      4.219189
  H      -9.362461     -5.625483      1.685850
  H      -7.819869     -4.816075      1.427615
  H      -9.159216     -2.903273      1.465877
  H     -10.419749     -3.659042      2.437888
  H      -9.334755     -3.179114      4.499544
  H      -8.951992     -1.755918      3.540912
  H      -6.905816     -2.527938      4.633746
  H      -6.774645     -2.767867      2.886821
  H      -3.274519      4.277462      7.125569
  H      -1.771775      3.979667      6.226707
  H      -1.897563      3.496568      7.931263
  H      -3.673099      1.802593      7.321245
  H      -3.560470      2.278782      5.621924
  H      -1.304945      1.020757      7.280585
  H      -1.148641      1.554776      5.580595
  H      -3.092457     -2.508454      5.734377
  H      -0.324440     -3.412911      5.690265
  H      -1.718988     -3.640935      4.610320
  H      -3.018838     -3.622368      7.878434
  H      -2.997630     -5.361797      8.173813
  H      -0.502257     -3.583764      8.321573
  H      -1.460988     -4.005658      9.734661
  H      -0.665087     -6.215222      9.793510
  H       0.694329     -5.502313      8.926037
  H      -1.599082     -7.195749      7.864079
  H       0.122404     -7.375942      7.564264
  H      -0.921657     -6.526957      5.516069
  H       0.143842     -5.315001      6.186544
  N      -4.255507     -2.596024      5.080972
  N      -4.776847     -1.396748      5.617232
  H      -4.929460     -0.738878      4.826158
  H      -5.634417     -1.617161      6.185065
  H      -4.008639     -1.002983      6.214911
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.008564072136
  N      -2.898611     -3.680605      2.414123
  C      -1.844479     -4.565576      1.926385
  C      -1.848904     -5.894975      2.664205
  N      -3.201588     -6.193049      3.160204
  C      -4.186162     -6.500871      2.104327
  C      -5.564136     -6.297775      2.701030
  N      -5.627550     -4.983284      3.357612
  Mo     -3.943434     -4.162504      4.058435
  N      -3.134405     -5.208766      5.575901
  C      -3.467730     -6.622944      5.577801
  C      -3.176745     -7.255287      4.204122
  H      -4.533990     -6.763114      5.820527
  H      -2.914008     -7.158497      6.361457
  H      -3.921138     -8.025750      3.964597
  H      -2.189517     -7.738484      4.189926
  H      -6.315356     -6.385819      1.899567
  H      -5.781424     -7.109836      3.421168
  H      -4.031108     -5.800891      1.275214
  H      -4.059979     -7.528359      1.721737
  H      -0.841851     -4.113475      2.024050
  H      -2.000572     -4.741682      0.850508
  H      -1.192196     -5.849419      3.540577
  H      -1.473597     -6.706152      2.013952
  C      -0.841819      2.742920      2.253896
  C      -2.210689      3.017144      1.632660
  C      -3.356806      2.881064      2.620496
  O      -3.426745      1.521633      3.143294
  C      -4.175271      0.650172      2.423489
  O      -4.905136      0.942559      1.490735
  N      -4.027781     -0.629349      2.949310
  C      -4.370095     -1.758032      2.096616
  C      -3.197680     -2.556384      1.469052
  C      -3.702399     -3.113088      0.088181
  C      -2.668639     -3.056029     -1.039950
  C      -2.205787     -1.611125     -1.306675
  C      -2.168137     -0.777171     -0.009145
  C      -1.957960     -1.670631      1.218770
  C     -10.073244     -1.088579     10.715204
  C      -9.965246     -2.194622      9.665659
  C      -8.536161     -2.357214      9.187358
  O      -8.490252     -3.482366      8.264328
  C      -7.544550     -3.450315      7.299691
  O      -6.678559     -2.572269      7.213571
  N      -7.708907     -4.493355      6.444114
  C      -6.683187     -4.959130      5.525127
  C      -6.933706     -4.648142      4.028933
  C      -8.116475     -5.492293      3.508077
  C      -8.658145     -4.963658      2.180134
  C      -9.336585     -3.591465      2.386308
  C      -8.790262     -2.884418      3.637977
  C      -7.293009     -3.147655      3.815189
  C      -2.505058      3.545137      6.987764
  C      -3.007103      2.163355      6.571813
  C      -1.859857      1.195388      6.363442
  O      -2.416280     -0.072694      5.922787
  C      -1.474097     -1.099398      5.739700
  O      -0.372643     -0.886450      5.255093
  N      -2.004047     -2.276208      6.181105
  C      -1.380220     -3.492515      5.682045
  C      -1.924019     -4.788979      6.356140
  C      -2.349090     -4.548829      7.820085
  C      -1.126157     -4.404932      8.728357
  C      -0.349742     -5.736451      8.835226
  C      -0.636809     -6.655292      7.635260
  C      -0.775477     -5.857261      6.335337
  H      -0.615588      3.470184      3.048720
  H      -0.044700      2.811991      1.500905
  H      -0.797459      1.737539      2.697135
  H      -2.393222      2.341857      0.781702
  H      -2.248426      4.042095      1.228398
  H      -4.322728      3.136338      2.166633
  H      -3.190928      3.508301      3.507254
  H      -3.179428     -0.729866      3.506805
  H      -5.023212     -1.349416      1.317953
  H      -4.960156     -2.510662      2.645244
  H      -4.093001     -4.132096      0.224792
  H      -4.570817     -2.514843     -0.227437
  H      -3.106305     -3.491218     -1.951130
  H      -1.794564     -3.680980     -0.801958
  H      -1.208372     -1.632668     -1.770896
  H      -2.878616     -1.129576     -2.032120
  H      -3.111060     -0.221519      0.104236
  H      -1.371342     -0.021321     -0.060655
  H      -1.080075     -2.309304      1.045638
  H      -1.718187     -1.077504      2.112706
  H      -9.741582     -0.119503     10.313129
  H      -9.456811     -1.314518     11.598069
  H     -11.111384     -0.972076     11.053402
  H     -10.609572     -1.966030      8.802136
  H     -10.316452     -3.150200     10.085686
  H      -7.856464     -2.582805     10.024124
  H      -8.168997     -1.458205      8.673761
  H      -8.456837     -5.135184      6.691102
  H      -6.595522     -6.050577      5.644132
  H      -5.714533     -4.515599      5.804483
  H      -7.850502     -6.555815      3.455692
  H      -8.915287     -5.429055      4.265257
  H      -9.361967     -5.682843      1.737494
  H      -7.825857     -4.866483      1.464252
  H      -9.173390     -2.960321      1.499437
  H     -10.425660     -3.716773      2.481807
  H      -9.331670     -3.220197      4.535661
  H      -8.962131     -1.800059      3.567078
  H      -6.905629     -2.552714      4.649971
  H      -6.783669     -2.808364      2.904004
  H      -3.342523      4.241417      7.129096
  H      -1.838550      3.972250      6.223186
  H      -1.942983      3.499326      7.932267
  H      -3.683576      1.760459      7.344104
  H      -3.589002      2.227345      5.640437
  H      -1.302915      1.026257      7.299120
  H      -1.158083      1.560224      5.598527
  H      -3.042368     -2.501666      5.729834
  H      -0.288436     -3.420196      5.718742
  H      -1.660737     -3.630272      4.604684
  H      -2.989303     -3.659001      7.869395
  H      -2.964982     -5.400932      8.150854
  H      -0.475525     -3.615485      8.319240
  H      -1.434209     -4.058716      9.725467
  H      -0.622779     -6.262034      9.762691
  H       0.730409     -5.534118      8.898239
  H      -1.556213     -7.230866      7.827137
  H       0.165431     -7.400211      7.523670
  H      -0.892045     -6.541560      5.483633
  H       0.177406     -5.335079      6.157202
  N      -4.239343     -2.619431      5.082818
  N      -4.774582     -1.426256      5.623496
  H      -4.944672     -0.774927      4.829612
  H      -5.627514     -1.655915      6.195445
  H      -4.011007     -1.015388      6.213879
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.013783345376
  N      -2.907275     -3.689642      2.406471
  C      -1.847699     -4.564667      1.917253
  C      -1.839493     -5.891400      2.659052
  N      -3.188989     -6.202550      3.150139
  C      -4.179177     -6.498763      2.100131
  C      -5.551808     -6.317743      2.715937
  N      -5.616473     -5.015936      3.392354
  Mo     -3.928723     -4.185395      4.056175
  N      -3.102700     -5.229501      5.555890
  C      -3.458019     -6.635415      5.558665
  C      -3.160461     -7.267458      4.188523
  H      -4.529734     -6.758123      5.786670
  H      -2.921730     -7.179456      6.348645
  H      -3.899683     -8.042313      3.946578
  H      -2.170151     -7.744271      4.176425
  H      -6.309451     -6.398356      1.919990
  H      -5.754104     -7.142819      3.425745
  H      -4.038990     -5.782313      1.282426
  H      -4.050611     -7.518350      1.697302
  H      -0.848395     -4.104960      2.012967
  H      -2.004593     -4.745395      0.842049
  H      -1.188095     -5.834643      3.538796
  H      -1.451256     -6.699777      2.012725
  C      -0.865319      2.748026      2.314156
  C      -2.235813      3.037282      1.703527
  C      -3.379910      2.879003      2.690402
  O      -3.442520      1.511440      3.191657
  C      -4.191771      0.647505      2.463231
  O      -4.934115      0.951157      1.543944
  N      -4.031084     -0.638219      2.966709
  C      -4.377244     -1.760889      2.105634
  C      -3.208999     -2.559418      1.474176
  C      -3.717959     -3.108013      0.090611
  C      -2.695592     -3.019623     -1.046096
  C      -2.246429     -1.567027     -1.294183
  C      -2.194849     -0.755370      0.016934
  C      -1.970924     -1.670722      1.225926
  C     -10.116907     -0.927055     10.570848
  C      -9.986007     -2.092504      9.590414
  C      -8.559181     -2.237860      9.100013
  O      -8.490787     -3.414238      8.244869
  C      -7.550944     -3.415963      7.273393
  O      -6.707278     -2.523348      7.129740
  N      -7.698246     -4.506309      6.476476
  C      -6.672844     -4.979295      5.562497
  C      -6.919302     -4.676893      4.063627
  C      -8.103963     -5.523502      3.549669
  C      -8.655587     -4.998781      2.224212
  C      -9.332597     -3.625804      2.430807
  C      -8.776970     -2.914953      3.676173
  C      -7.278356     -3.178286      3.841817
  C      -2.545974      3.524685      6.965806
  C      -3.024154      2.128167      6.571484
  C      -1.859856      1.179424      6.368886
  O      -2.392608     -0.101864      5.937343
  C      -1.440508     -1.118169      5.767362
  O      -0.324428     -0.896443      5.324712
  N      -1.981315     -2.302419      6.179581
  C      -1.346963     -3.513757      5.677429
  C      -1.894233     -4.815881      6.335116
  C      -2.313972     -4.587803      7.802388
  C      -1.088282     -4.449414      8.707730
  C      -0.305378     -5.778501      8.797707
  C      -0.597060     -6.690314      7.593448
  C      -0.746724     -5.885919      6.298780
  H      -0.638486      3.452843      3.128790
  H      -0.070002      2.839765      1.561675
  H      -0.818247      1.730476      2.728280
  H      -2.420474      2.382189      0.837344
  H      -2.274170      4.071438      1.323441
  H      -4.347540      3.136171      2.241214
  H      -3.216946      3.492481      3.587502
  H      -3.183260     -0.741750      3.524470
  H      -5.022337     -1.339567      1.326919
  H      -4.979263     -2.500902      2.654731
  H      -4.084498     -4.136997      0.219105
  H      -4.601831     -2.524783     -0.209673
  H      -3.137611     -3.443576     -1.960485
  H      -1.814041     -3.640600     -0.825379
  H      -1.255945     -1.574041     -1.773451
  H      -2.932989     -1.077517     -2.001220
  H      -3.136715     -0.202342      0.149613
  H      -1.398831      0.001774     -0.029209
  H      -1.095577     -2.306849      1.032200
  H      -1.721706     -1.092960      2.127480
  H      -9.823966      0.025358     10.104091
  H      -9.481074     -1.076817     11.456193
  H     -11.153660     -0.823991     10.917627
  H     -10.649618     -1.939605      8.724800
  H     -10.298768     -3.030910     10.074642
  H      -7.860782     -2.390983      9.937768
  H      -8.228999     -1.360064      8.527844
  H      -8.431056     -5.151255      6.757821
  H      -6.584811     -6.069964      5.688158
  H      -5.708561     -4.533876      5.845811
  H      -7.836682     -6.586749      3.497913
  H      -8.898314     -5.460141      4.311462
  H      -9.362835     -5.719668      1.789795
  H      -7.829460     -4.903946      1.500920
  H      -9.175225     -2.997457      1.540892
  H     -10.420998     -3.750486      2.534370
  H      -9.310878     -3.248271      4.579199
  H      -8.949119     -1.830747      3.603524
  H      -6.883506     -2.577734      4.668879
  H      -6.776750     -2.846854      2.923406
  H      -3.396177      4.205821      7.104918
  H      -1.894368      3.954867      6.190144
  H      -1.975801      3.502681      7.906326
  H      -3.688407      1.722870      7.353108
  H      -3.611470      2.169805      5.642277
  H      -1.299489      1.026250      7.305075
  H      -1.164697      1.551988      5.601559
  H      -2.997685     -2.504755      5.721196
  H      -0.256821     -3.435760      5.736015
  H      -1.610762     -3.627950      4.595118
  H      -2.954477     -3.698523      7.860101
  H      -2.928184     -5.442637      8.129064
  H      -0.441950     -3.652555      8.306149
  H      -1.394641     -4.115717      9.709655
  H      -0.568446     -6.312413      9.723295
  H       0.774312     -5.571667      8.853853
  H      -1.512905     -7.270808      7.787643
  H       0.207062     -7.431751      7.472267
  H      -0.874108     -6.565423      5.444903
  H       0.205650     -5.365457      6.113302
  N      -4.223849     -2.649360      5.080526
  N      -4.771242     -1.461675      5.623442
  H      -4.955448     -0.816459      4.826882
  H      -5.620749     -1.698089      6.198252
  H      -4.011766     -1.036067      6.207949
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.013784278126
  N      -2.905474     -3.674501      2.383442
  C      -1.840741     -4.579022      1.867149
  C      -1.829240     -5.929056      2.607568
  N      -3.188808     -6.249850      3.130803
  C      -4.207211     -6.562161      2.086338
  C      -5.584419     -6.365198      2.720487
  N      -5.647497     -5.029330      3.402092
  Mo     -3.935201     -4.161364      4.066459
  N      -3.078856     -5.240837      5.572336
  C      -3.410102     -6.683841      5.586158
  C      -3.122733     -7.314785      4.195327
  H      -4.475665     -6.829421      5.830834
  H      -2.848228     -7.215561      6.366544
  H      -3.852496     -8.104426      3.972924
  H      -2.125351     -7.775980      4.167700
  H      -6.348711     -6.453220      1.931808
  H      -5.782720     -7.183836      3.439033
  H      -4.077678     -5.853920      1.259330
  H      -4.086564     -7.586547      1.693437
  H      -0.835815     -4.129398      1.951561
  H      -2.013121     -4.751583      0.793090
  H      -1.162600     -5.874594      3.476365
  H      -1.451139     -6.733866      1.950907
  C      -0.802028      2.745239      2.303640
  C      -2.172974      3.064232      1.709529
  C      -3.311791      2.909364      2.703265
  O      -3.390607      1.537019      3.186976
  C      -4.154839      0.689880      2.454317
  O      -4.898649      1.010223      1.541660
  N      -4.006772     -0.599922      2.949125
  C      -4.369332     -1.719046      2.089187
  C      -3.207054     -2.531357      1.445130
  C      -3.732251     -3.072896      0.064609
  C      -2.717571     -2.990852     -1.079912
  C      -2.257319     -1.541509     -1.328353
  C      -2.188321     -0.733022     -0.015996
  C      -1.963324     -1.652603      1.189157
  C     -10.253103     -0.927823     10.543035
  C     -10.092760     -2.096611      9.571093
  C      -8.658794     -2.220787      9.095871
  O      -8.562808     -3.400358      8.247457
  C      -7.613332     -3.392264      7.286685
  O      -6.782360     -2.487110      7.152236
  N      -7.735710     -4.489570      6.495174
  C      -6.702205     -4.962253      5.586212
  C      -6.968116     -4.690740      4.079481
  C      -8.144760     -5.562437      3.586400
  C      -8.714214     -5.071413      2.255597
  C      -9.412794     -3.706819      2.442280
  C      -8.861562     -2.965263      3.671050
  C      -7.358103     -3.200793      3.831620
  C      -2.487241      3.549374      6.992418
  C      -2.976399      2.156583      6.598305
  C      -1.818835      1.200317      6.393209
  O      -2.360159     -0.077673      5.962438
  C      -1.411328     -1.097518      5.789894
  O      -0.294422     -0.879122      5.347533
  N      -1.954444     -2.280421      6.201041
  C      -1.320831     -3.501008      5.695519
  C      -1.856556     -4.816681      6.351744
  C      -2.264211     -4.603456      7.825279
  C      -1.031604     -4.461064      8.720557
  C      -0.235895     -5.783515      8.792992
  C      -0.530568     -6.688826      7.584673
  C      -0.699664     -5.876306      6.297458
  H      -0.557172      3.433654      3.126997
  H      -0.012107      2.836681      1.545494
  H      -0.767018      1.720207      2.700292
  H      -2.374400      2.424302      0.835806
  H      -2.198435      4.104093      1.344262
  H      -4.278536      3.186850      2.264400
  H      -3.133726      3.507424      3.608175
  H      -3.158513     -0.714837      3.503488
  H      -5.012774     -1.289510      1.313533
  H      -4.983948     -2.447796      2.642036
  H      -4.106953     -4.098879      0.194204
  H      -4.613038     -2.480960     -0.227525
  H      -3.170053     -3.408895     -1.991873
  H      -1.839907     -3.619939     -0.867205
  H      -1.270732     -1.556233     -1.815396
  H      -2.944958     -1.044375     -2.028961
  H      -3.124321     -0.172081      0.124944
  H      -1.386105      0.017590     -0.065778
  H      -1.094945     -2.295848      0.988085
  H      -1.702278     -1.079054      2.090074
  H      -9.971585      0.026477     10.073163
  H      -9.623807     -1.061237     11.435611
  H     -11.294861     -0.840229     10.878739
  H     -10.750008     -1.960060      8.697947
  H     -10.394545     -3.037259     10.057899
  H      -7.966645     -2.357617      9.941564
  H      -8.337538     -1.340502      8.522441
  H      -8.463198     -5.140711      6.775703
  H      -6.604271     -6.049942      5.729148
  H      -5.735985     -4.502230      5.868667
  H      -7.862014     -6.622303      3.552730
  H      -8.935027     -5.497051      4.352294
  H      -9.412687     -5.811312      1.839369
  H      -7.894999     -4.975858      1.524676
  H      -9.271718     -3.091944      1.540336
  H     -10.498254     -3.847895      2.555169
  H      -9.384187     -3.291144      4.583316
  H      -9.052115     -1.885516      3.580396
  H      -6.969236     -2.577884      4.644981
  H      -6.868493     -2.876917      2.903801
  H      -3.332160      4.236651      7.133384
  H      -1.834014      3.975162      6.215773
  H      -1.915526      3.522858      7.931853
  H      -3.642467      1.755647      7.380570
  H      -3.563922      2.204030      5.668843
  H      -1.256963      1.043060      7.327821
  H      -1.123072      1.568575      5.624383
  H      -2.967791     -2.473379      5.746537
  H      -0.230689     -3.419829      5.751480
  H      -1.582724     -3.609982      4.611994
  H      -2.912410     -3.720625      7.895837
  H      -2.867500     -5.466383      8.150990
  H      -0.396194     -3.655279      8.319400
  H      -1.331700     -4.137975      9.727831
  H      -0.485373     -6.326866      9.716832
  H       0.842316     -5.567213      8.840631
  H      -1.439269     -7.279002      7.783026
  H       0.279012     -7.422008      7.450485
  H      -0.828961     -6.550630      5.439716
  H       0.246246     -5.345983      6.107089
  N      -4.209347     -2.612967      5.104340
  N      -4.751173     -1.420039      5.655426
  H      -4.934864     -0.771889      4.861805
  H      -5.599643     -1.655534      6.234411
  H      -3.987249     -0.999358      6.236608
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.020365359114
  N      -2.913325     -3.671479      2.378663
  C      -1.854247     -4.570570      1.853399
  C      -1.832601     -5.916382      2.594131
  N      -3.184937     -6.245868      3.120461
  C      -4.210308     -6.555642      2.087257
  C      -5.580739     -6.366566      2.734700
  N      -5.636527     -5.043758      3.431333
  Mo     -3.923704     -4.170278      4.061292
  N      -3.057378     -5.247633      5.552439
  C      -3.403975     -6.682092      5.565224
  C      -3.105825     -7.310406      4.179259
  H      -4.474462     -6.814288      5.793378
  H      -2.857158     -7.219805      6.352433
  H      -3.823494     -8.110650      3.954901
  H      -2.101624     -7.756276      4.153111
  H      -6.350139     -6.441564      1.949981
  H      -5.775034     -7.193616      3.444310
  H      -4.090771     -5.843770      1.261967
  H      -4.092208     -7.578358      1.689013
  H      -0.849788     -4.119278      1.930288
  H      -2.036073     -4.744060      0.780660
  H      -1.166680     -5.854436      3.462677
  H      -1.448943     -6.718721      1.937692
  C      -0.793743      2.743723      2.331655
  C      -2.163927      3.075571      1.742968
  C      -3.303320      2.913423      2.734869
  O      -3.381538      1.538476      3.210221
  C      -4.151854      0.696800      2.477136
  O      -4.900006      1.024063      1.570482
  N      -3.996899     -0.596744      2.957260
  C      -4.369740     -1.710551      2.093461
  C      -3.214861     -2.528055      1.448929
  C      -3.744408     -3.071471      0.070340
  C      -2.735093     -2.979123     -1.077689
  C      -2.280733     -1.527655     -1.323574
  C      -2.197239     -0.725597     -0.007897
  C      -1.969297     -1.652989      1.190634
  C     -10.312866     -0.881936     10.488222
  C     -10.141746     -2.061285      9.531009
  C      -8.703739     -2.186544      9.068596
  O      -8.598079     -3.375705      8.234998
  C      -7.626077     -3.384908      7.296753
  O      -6.782765     -2.488970      7.176495
  N      -7.733006     -4.493357      6.519700
  C      -6.695734     -4.961964      5.613178
  C      -6.953670     -4.698458      4.102906
  C      -8.127854     -5.577027      3.615921
  C      -8.714816     -5.087473      2.291948
  C      -9.416640     -3.725065      2.484918
  C      -8.847071     -2.975978      3.700489
  C      -7.341466     -3.212171      3.836762
  C      -2.508006      3.541337      6.946256
  C      -2.978136      2.131111      6.592860
  C      -1.806184      1.194846      6.376778
  O      -2.329990     -0.099028      5.973015
  C      -1.374689     -1.111998      5.821372
  O      -0.238196     -0.888096      5.437777
  N      -1.934199     -2.300062      6.198346
  C      -1.293914     -3.516646      5.691780
  C      -1.840417     -4.831532      6.335039
  C      -2.251594     -4.620280      7.807634
  C      -1.021607     -4.472432      8.705527
  C      -0.214227     -5.788137      8.773214
  C      -0.513448     -6.700947      7.571695
  C      -0.689922     -5.898630      6.279202
  H      -0.550066      3.413252      3.170781
  H      -0.002979      2.852663      1.576727
  H      -0.758731      1.709904      2.704616
  H      -2.368155      2.447355      0.861398
  H      -2.185519      4.119942      1.390532
  H      -4.269825      3.192506      2.296369
  H      -3.127070      3.505634      3.643926
  H      -3.149017     -0.716475      3.510883
  H      -5.004274     -1.269052      1.316965
  H      -4.997288     -2.425531      2.649122
  H      -4.103881     -4.102782      0.200655
  H      -4.633642     -2.489710     -0.216413
  H      -3.188679     -3.396037     -1.989593
  H      -1.854559     -3.605703     -0.868124
  H      -1.300320     -1.538120     -1.822990
  H      -2.977694     -1.028220     -2.013261
  H      -3.128615     -0.159242      0.141374
  H      -1.390621      0.020198     -0.059285
  H      -1.104840     -2.298722      0.980992
  H      -1.701194     -1.085374      2.093457
  H     -10.028604      0.067537     10.010300
  H      -9.691547     -1.004464     11.387899
  H     -11.357787     -0.792419     10.813435
  H     -10.792273     -1.936569      8.651087
  H     -10.444829     -2.997230     10.025995
  H      -8.017786     -2.310864      9.921261
  H      -8.380944     -1.312135      8.487123
  H      -8.460754     -5.144600      6.798895
  H      -6.594204     -6.048523      5.760725
  H      -5.735189     -4.497721      5.900992
  H      -7.836519     -6.634590      3.576207
  H      -8.911567     -5.520875      4.389204
  H      -9.415415     -5.830448      1.884856
  H      -7.905337     -4.989556      1.550613
  H      -9.293168     -3.113450      1.578188
  H     -10.499406     -3.870234      2.616886
  H      -9.354647     -3.296834      4.622896
  H      -9.038566     -1.896687      3.606517
  H      -6.934877     -2.576208      4.630274
  H      -6.869000     -2.908106      2.893220
  H      -3.363459      4.213086      7.098274
  H      -1.886551      3.965507      6.143105
  H      -1.909632      3.546003      7.869328
  H      -3.615331      1.732998      7.400168
  H      -3.589479      2.148696      5.677949
  H      -1.223672      1.060380      7.302113
  H      -1.132527      1.566700      5.590198
  H      -2.928775     -2.468811      5.734067
  H      -0.205503     -3.435112      5.771421
  H      -1.539067     -3.604190      4.604263
  H      -2.902779     -3.739323      7.876043
  H      -2.852348     -5.485222      8.132511
  H      -0.392150     -3.659051      8.310373
  H      -1.326414     -4.157117      9.713869
  H      -0.448679     -6.330482      9.701572
  H       0.862525     -5.562390      8.808417
  H      -1.420017     -7.291741      7.778032
  H       0.296581     -7.433852      7.438606
  H      -0.834434     -6.579417      5.429460
  H       0.257850     -5.377354      6.073415
  N      -4.196463     -2.628139      5.093455
  N      -4.744929     -1.438569      5.644732
  H      -4.936555     -0.794282      4.849189
  H      -5.593455     -1.676399      6.222802
  H      -3.985202     -1.006273      6.223524
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.025834648790
  N      -2.917843     -3.672361      2.376574
  C      -1.864832     -4.567335      1.841811
  C      -1.831628     -5.909105      2.583238
  N      -3.176879     -6.247359      3.112771
  C      -4.208130     -6.554246      2.089701
  C      -5.571998     -6.375605      2.750634
  N      -5.622515     -5.065528      3.462152
  Mo     -3.910231     -4.184926      4.058705
  N      -3.034105     -5.259679      5.536292
  C      -3.394064     -6.686428      5.547529
  C      -3.088096     -7.312646      4.165467
  H      -4.468469     -6.806818      5.761902
  H      -2.860251     -7.229733      6.340254
  H      -3.796993     -8.120321      3.938812
  H      -2.079339     -7.747659      4.139851
  H      -6.346947     -6.440321      1.970725
  H      -5.759374     -7.211357      3.451683
  H      -4.098960     -5.837340      1.267394
  H      -4.091021     -7.574350      1.684300
  H      -0.860503     -4.114517      1.908903
  H      -2.057061     -4.742839      0.771185
  H      -1.165938     -5.839826      3.451335
  H      -1.442361     -6.708993      1.927001
  C      -0.797175      2.755329      2.344710
  C      -2.173293      3.093262      1.773726
  C      -3.303968      2.916574      2.773077
  O      -3.373207      1.536814      3.235474
  C      -4.145088      0.699184      2.498671
  O      -4.901275      1.033799      1.601347
  N      -3.988134     -0.597205      2.967955
  C      -4.370365     -1.706265      2.100682
  C      -3.221869     -2.527208      1.454759
  C      -3.759333     -3.066371      0.076694
  C      -2.761752     -2.953825     -1.079661
  C      -2.320139     -1.497358     -1.316457
  C      -2.216501     -0.709941      0.006926
  C      -1.977266     -1.651771      1.191981
  C     -10.367052     -0.814731     10.411528
  C     -10.185173     -2.011815      9.478657
  C      -8.745038     -2.135915      9.022781
  O      -8.629164     -3.340796      8.213635
  C      -7.636305     -3.372587      7.297890
  O      -6.788186     -2.480781      7.177770
  N      -7.728300     -4.496706      6.543004
  C      -6.687378     -4.965171      5.641389
  C      -6.937292     -4.711527      4.127541
  C      -8.115529     -5.590894      3.649724
  C      -8.712111     -5.106039      2.328454
  C      -9.409691     -3.741406      2.520701
  C      -8.824851     -2.985948      3.725314
  C      -7.318523     -3.227710      3.845298
  C      -2.528395      3.525473      6.911770
  C      -2.978160      2.099572      6.596604
  C      -1.792694      1.186188      6.356989
  O      -2.300296     -0.123968      5.987207
  C      -1.338037     -1.129693      5.859134
  O      -0.186098     -0.900969      5.530186
  N      -1.912320     -2.323403      6.198780
  C      -1.265575     -3.536355      5.691585
  C      -1.822073     -4.850825      6.322489
  C      -2.236818     -4.643435      7.794746
  C      -1.010332     -4.493571      8.697123
  C      -0.191154     -5.802773      8.756542
  C      -0.494096     -6.719387      7.559216
  C      -0.675814     -5.923069      6.264076
  H      -0.549981      3.407672      3.196252
  H      -0.012892      2.884285      1.586228
  H      -0.754407      1.713975      2.694980
  H      -2.384685      2.477078      0.885347
  H      -2.199488      4.142344      1.435910
  H      -4.274831      3.195616      2.344245
  H      -3.123334      3.500484      3.686479
  H      -3.143379     -0.722560      3.524662
  H      -4.997501     -1.254310      1.323931
  H      -5.008535     -2.410575      2.657855
  H      -4.101419     -4.103953      0.202711
  H      -4.659330     -2.495021     -0.197031
  H      -3.219726     -3.365770     -1.991616
  H      -1.875056     -3.575702     -0.882098
  H      -1.349394     -1.496691     -1.834465
  H      -3.032530     -0.994049     -1.987308
  H      -3.143461     -0.141177      0.173439
  H      -1.407448      0.033021     -0.046318
  H      -1.116747     -2.296627      0.965086
  H      -1.697954     -1.094928      2.098151
  H     -10.086793      0.126784      9.915863
  H      -9.748359     -0.915697     11.315647
  H     -11.413681     -0.725236     10.731149
  H     -10.834040     -1.909369      8.594645
  H     -10.483078     -2.939785      9.991429
  H      -8.060538     -2.237476      9.879652
  H      -8.427242     -1.271086      8.424429
  H      -8.460005     -5.144193      6.820089
  H      -6.583005     -6.050458      5.795173
  H      -5.731664     -4.496028      5.934220
  H      -7.825516     -6.648713      3.611991
  H      -8.894713     -5.531155      4.427352
  H      -9.417628     -5.849661      1.931120
  H      -7.909211     -5.013177      1.579351
  H      -9.294636     -3.135736      1.608930
  H     -10.491175     -3.883904      2.665257
  H      -9.322876     -3.299483      4.655248
  H      -9.013591     -1.906633      3.626438
  H      -6.896712     -2.582359      4.622936
  H      -6.856876     -2.941868      2.890473
  H      -3.393412      4.180291      7.082480
  H      -1.944260      3.950217      6.081423
  H      -1.899619      3.559036      7.813787
  H      -3.579202      1.701320      7.430992
  H      -3.619017      2.089465      5.702081
  H      -1.179862      1.077245      7.265646
  H      -1.151514      1.561332      5.545310
  H      -2.890444     -2.469672      5.725428
  H      -0.179195     -3.454786      5.794497
  H      -1.494090     -3.605730      4.600352
  H      -2.890000     -3.763861      7.862315
  H      -2.836542     -5.510165      8.116513
  H      -0.386697     -3.671236      8.311576
  H      -1.320919     -4.189600      9.707198
  H      -0.410567     -6.346838      9.687543
  H       0.883906     -5.567662      8.780145
  H      -1.399502     -7.310518      7.770405
  H       0.316021     -7.452210      7.426012
  H      -0.831540     -6.607695      5.419943
  H       0.273147     -5.408299      6.047206
  N      -4.183669     -2.647427      5.086020
  N      -4.736571     -1.462789      5.641997
  H      -4.938195     -0.820401      4.846985
  H      -5.583359     -1.704490      6.221898
  H      -3.980613     -1.019696      6.217526
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.032663865854
  N      -2.943942     -3.664224      2.367754
  C      -1.904425     -4.546913      1.818560
  C      -1.849831     -5.883630      2.548372
  N      -3.173521     -6.234930      3.092729
  C      -4.214893     -6.539636      2.096891
  C      -5.562854     -6.379756      2.787586
  N      -5.605310     -5.093383      3.507504
  Mo     -3.898345     -4.202031      4.047336
  N      -3.002967     -5.262791      5.500748
  C      -3.363184     -6.674835      5.507911
  C      -3.066398     -7.297294      4.128681
  H      -4.437931     -6.791917      5.723841
  H      -2.824394     -7.218255      6.299022
  H      -3.772742     -8.105133      3.903354
  H      -2.058675     -7.727190      4.090275
  H      -6.352813     -6.438218      2.022267
  H      -5.732031     -7.222499      3.485883
  H      -4.125746     -5.815315      1.276990
  H      -4.099861     -7.556496      1.681530
  H      -0.902821     -4.089848      1.875917
  H      -2.108707     -4.718007      0.751022
  H      -1.175111     -5.814266      3.409484
  H      -1.462217     -6.674308      1.879959
  C      -0.705806      2.718163      2.393119
  C      -2.087651      3.092856      1.855247
  C      -3.205606      2.912776      2.867963
  O      -3.292434      1.523518      3.301667
  C      -4.089136      0.713642      2.554818
  O      -4.844541      1.081789      1.669312
  N      -3.960483     -0.589052      2.995254
  C      -4.382347     -1.680253      2.113914
  C      -3.252343     -2.516372      1.460426
  C      -3.806604     -3.041936      0.080787
  C      -2.817044     -2.927217     -1.081664
  C      -2.365657     -1.471722     -1.309347
  C      -2.242619     -0.694452      0.019136
  C      -2.003269     -1.648129      1.195182
  C     -10.397338     -0.755328     10.342083
  C     -10.208041     -1.963598      9.430148
  C      -8.763753     -2.091984      8.989071
  O      -8.645929     -3.305847      8.200542
  C      -7.630424     -3.361844      7.307763
  O      -6.755443     -2.484404      7.190079
  N      -7.719665     -4.498616      6.580921
  C      -6.678475     -4.970939      5.688949
  C      -6.914180     -4.738946      4.168664
  C      -8.091332     -5.630503      3.710214
  C      -8.695454     -5.168529      2.382790
  C      -9.394359     -3.799986      2.555002
  C      -8.802631     -3.021986      3.744151
  C      -7.294118     -3.262590      3.860534
  C      -2.631012      3.521213      6.817489
  C      -3.042849      2.068002      6.563998
  C      -1.828266      1.193982      6.303662
  O      -2.295079     -0.150670      5.991522
  C      -1.313995     -1.133826      5.897353
  O      -0.170650     -0.889904      5.628414
  N      -1.893690     -2.340242      6.180200
  C      -1.228922     -3.545999      5.682588
  C      -1.802995     -4.857686      6.292146
  C      -2.235406     -4.651421      7.759180
  C      -1.019919     -4.505017      8.680582
  C      -0.199446     -5.811882      8.745618
  C      -0.490140     -6.728932      7.540923
  C      -0.657263     -5.930231      6.241750
  H      -0.434775      3.344978      3.257779
  H       0.067896      2.854254      1.625639
  H      -0.672328      1.666889      2.715258
  H      -2.324541      2.500675      0.955045
  H      -2.102762      4.151245      1.543942
  H      -4.178832      3.217705      2.458979
  H      -3.001212      3.473831      3.791185
  H      -3.122120     -0.746650      3.552807
  H      -4.999544     -1.201362      1.343046
  H      -5.045219     -2.364496      2.671406
  H      -4.149844     -4.079199      0.199373
  H      -4.705120     -2.463019     -0.180697
  H      -3.284117     -3.329129     -1.995668
  H      -1.933397     -3.559072     -0.891685
  H      -1.400726     -1.475202     -1.835345
  H      -3.079220     -0.957342     -1.970381
  H      -3.162223     -0.117624      0.195723
  H      -1.427486      0.041331     -0.034976
  H      -1.149817     -2.297826      0.956593
  H      -1.713226     -1.100260      2.103632
  H     -10.108731      0.179844      9.834144
  H      -9.788626     -0.844433     11.254539
  H     -11.448314     -0.662599     10.649261
  H     -10.847014     -1.874295      8.537991
  H     -10.513395     -2.883987      9.954943
  H      -8.089116     -2.179777      9.853663
  H      -8.439305     -1.236103      8.380438
  H      -8.456477     -5.136620      6.859785
  H      -6.567131     -6.053375      5.857065
  H      -5.737418     -4.491635      5.988829
  H      -7.797935     -6.689927      3.689635
  H      -8.869531     -5.557868      4.489725
  H      -9.402007     -5.920434      2.002552
  H      -7.897349     -5.086775      1.626258
  H      -9.284572     -3.210261      1.630531
  H     -10.476475     -3.940285      2.708695
  H      -9.295637     -3.319065      4.683300
  H      -8.992901     -1.944250      3.626413
  H      -6.867034     -2.604365      4.621168
  H      -6.835011     -2.997223      2.899906
  H      -3.515459      4.148865      7.005446
  H      -2.095620      3.942739      5.947644
  H      -1.963627      3.606318      7.693821
  H      -3.595435      1.672996      7.437164
  H      -3.721373      2.007651      5.694450
  H      -1.174838      1.136143      7.191797
  H      -1.231836      1.570819      5.457598
  H      -2.843298     -2.457123      5.693617
  H      -0.146111     -3.463855      5.828780
  H      -1.420047     -3.591004      4.588750
  H      -2.886537     -3.770491      7.818004
  H      -2.841620     -5.518120      8.070670
  H      -0.391972     -3.680930      8.307840
  H      -1.342341     -4.205654      9.686501
  H      -0.426235     -6.360219      9.674281
  H       0.876167     -5.571347      8.781917
  H      -1.399290     -7.323107      7.740998
  H       0.321496     -7.461233      7.414934
  H      -0.807916     -6.615479      5.394188
  H       0.294800     -5.413086      6.032333
  N      -4.191171     -2.675185      5.056639
  N      -4.767190     -1.499340      5.610598
  H      -4.993706     -0.863824      4.813078
  H      -5.613062     -1.756451      6.190254
  H      -4.028660     -1.019205      6.183779
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.035315045986
  N      -2.959114     -3.667518      2.358139
  C      -1.931535     -4.539932      1.795459
  C      -1.856251     -5.873044      2.516651
  N      -3.161297     -6.235927      3.075845
  C      -4.209850     -6.542403      2.100382
  C      -5.544261     -6.398905      2.809984
  N      -5.584992     -5.128283      3.533090
  Mo     -3.883910     -4.226860      4.036726
  N      -2.972189     -5.271552      5.475022
  C      -3.326914     -6.674226      5.477606
  C      -3.037335     -7.295409      4.102407
  H      -4.399813     -6.793635      5.697771
  H      -2.783027     -7.216039      6.265253
  H      -3.741935     -8.107925      3.881235
  H      -2.027069     -7.720711      4.055410
  H      -6.342426     -6.457903      2.054933
  H      -5.698469     -7.247081      3.505377
  H      -4.136484     -5.813620      1.281881
  H      -4.094129     -7.556573      1.678344
  H      -0.930094     -4.078009      1.839904
  H      -2.150579     -4.707113      0.728919
  H      -1.169483     -5.803252      3.369147
  H      -1.472331     -6.657154      1.838326
  C      -0.703215      2.752775      2.390443
  C      -2.103846      3.124952      1.911487
  C      -3.182157      2.903998      2.954539
  O      -3.240728      1.504975      3.355162
  C      -4.052535      0.711809      2.606453
  O      -4.824233      1.105026      1.739956
  N      -3.928085     -0.599812      3.024536
  C      -4.386458     -1.669388      2.127990
  C      -3.274445     -2.517238      1.460846
  C      -3.845765     -3.033300      0.083970
  C      -2.867376     -2.917028     -1.089506
  C      -2.412375     -1.463576     -1.315315
  C      -2.269379     -0.693599      0.017570
  C      -2.022372     -1.655131      1.186605
  C     -10.442450     -0.599708     10.234503
  C     -10.234272     -1.836550      9.347447
  C      -8.789452     -1.986102      8.931863
  O      -8.662500     -3.226986      8.167647
  C      -7.630563     -3.342931      7.297281
  O      -6.735695     -2.513802      7.185450
  N      -7.713467     -4.499017      6.591354
  C      -6.663414     -4.990074      5.720306
  C      -6.889808     -4.778794      4.194955
  C      -8.065994     -5.679909      3.752063
  C      -8.681869     -5.232137      2.425029
  C      -9.382635     -3.863986      2.588886
  C      -8.782942     -3.071051      3.764065
  C      -7.272744     -3.307183      3.872320
  C      -2.642949      3.460495      6.877976
  C      -3.059867      2.022093      6.615340
  C      -1.853726      1.171049      6.312836
  O      -2.305520     -0.176949      6.001854
  C      -1.306417     -1.135553      5.921636
  O      -0.113310     -0.859569      5.742880
  N      -1.884108     -2.355382      6.159719
  C      -1.199182     -3.552474      5.675328
  C      -1.778465     -4.866507      6.269217
  C      -2.219803     -4.665516      7.733858
  C      -1.009240     -4.516153      8.658797
  C      -0.177771     -5.818038      8.720872
  C      -0.459040     -6.734216      7.516621
  C      -0.627231     -5.934674      6.219689
  H      -0.412586      3.357310      3.265935
  H       0.040379      2.920677      1.601314
  H      -0.644838      1.693585      2.679038
  H      -2.363316      2.555942      1.001807
  H      -2.142257      4.189276      1.632931
  H      -4.169496      3.207420      2.584992
  H      -2.955648      3.441016      3.886626
  H      -3.082194     -0.779906      3.577696
  H      -5.001455     -1.168837      1.368829
  H      -5.064700     -2.342702      2.679700
  H      -4.191162     -4.070445      0.202080
  H      -4.744980     -2.448672     -0.165389
  H      -3.344584     -3.312500     -2.000823
  H      -1.984755     -3.553508     -0.910737
  H      -1.452582     -1.469739     -1.853939
  H      -3.131851     -0.942498     -1.966306
  H      -3.184253     -0.111492      0.207431
  H      -1.450423      0.037713     -0.041467
  H      -1.174205     -2.308426      0.933953
  H      -1.719090     -1.113346      2.095130
  H     -10.146777      0.318969      9.714921
  H      -9.853605     -0.667513     11.160777
  H     -11.493360     -0.492116     10.521724
  H     -10.855169     -1.768869      8.440635
  H     -10.546065     -2.741235      9.885805
  H      -8.131335     -2.051876      9.812966
  H      -8.458492     -1.147527      8.310817
  H      -8.458014     -5.121285      6.866557
  H      -6.548373     -6.069704      5.904798
  H      -5.732838     -4.502232      6.023218
  H      -7.769775     -6.737882      3.740440
  H      -8.840283     -5.601548      4.533939
  H      -9.389179     -5.989848      2.057929
  H      -7.891164     -5.154298      1.661073
  H      -9.281829     -3.284128      1.657840
  H     -10.462351     -4.005433      2.752977
  H      -9.268059     -3.358822      4.709559
  H      -8.977094     -1.995423      3.635439
  H      -6.840978     -2.638417      4.623380
  H      -6.816948     -3.052630      2.905753
  H      -3.516077      4.076714      7.100346
  H      -2.128964      3.898285      6.004432
  H      -1.960967      3.528395      7.727963
  H      -3.589337      1.610678      7.493341
  H      -3.752476      1.976066      5.769639
  H      -1.184759      1.111516      7.179741
  H      -1.278709      1.565470      5.459567
  H      -2.819790     -2.457288      5.662156
  H      -0.120720     -3.465291      5.849994
  H      -1.360662     -3.590336      4.580295
  H      -2.874740     -3.786828      7.792296
  H      -2.823058     -5.535618      8.039295
  H      -0.386251     -3.686826      8.290800
  H      -1.337392     -4.221769      9.664912
  H      -0.401392     -6.370155      9.647134
  H       0.895416     -5.571560      8.758541
  H      -1.364492     -7.332523      7.714074
  H       0.357482     -7.461694      7.390953
  H      -0.771620     -6.618395      5.371585
  H       0.322224     -5.413961      6.014290
  N      -4.205611     -2.702851      5.024911
  N      -4.802728     -1.534699      5.573550
  H      -5.039459     -0.903036      4.780279
  H      -5.649128     -1.805839      6.146133
  H      -4.092724     -1.028077      6.153434
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.035181911616
  N      -2.969319     -3.652188      2.357702
  C      -1.952983     -4.525820      1.786131
  C      -1.870560     -5.857783      2.504670
  N      -3.168107     -6.225198      3.071523
  C      -4.221218     -6.529921      2.103181
  C      -5.546343     -6.394051      2.817941
  N      -5.582992     -5.131771      3.553662
  Mo     -3.881778     -4.225565      4.031482
  N      -2.966367     -5.257872      5.464856
  C      -3.330595     -6.656956      5.468796
  C      -3.038456     -7.282309      4.098650
  H      -4.404744     -6.770012      5.685892
  H      -2.794134     -7.201097      6.258100
  H      -3.740488     -8.100258      3.880785
  H      -2.025649     -7.705234      4.052776
  H      -6.344592     -6.447269      2.065322
  H      -5.696014     -7.251666      3.502683
  H      -4.155081     -5.798292      1.288608
  H      -4.106193     -7.541835      1.674344
  H      -0.948964     -4.066201      1.819777
  H      -2.182930     -4.692482      0.720412
  H      -1.176489     -5.787329      3.351323
  H      -1.489803     -6.640500      1.822500
  C      -0.654555      2.713121      2.399799
  C      -2.043813      3.106783      1.902997
  C      -3.141468      2.906393      2.934208
  O      -3.225038      1.513989      3.347916
  C      -4.038349      0.725792      2.601059
  O      -4.775877      1.117921      1.716974
  N      -3.931826     -0.584987      3.021377
  C      -4.387185     -1.645060      2.123385
  C      -3.281270     -2.501625      1.462828
  C      -3.850583     -3.024211      0.091957
  C      -2.870562     -2.912863     -1.079594
  C      -2.413248     -1.464269     -1.316783
  C      -2.267366     -0.688887      0.008362
  C      -2.025497     -1.645019      1.179855
  C     -10.437840     -0.670400     10.267551
  C     -10.246040     -1.885604      9.371381
  C      -8.790719     -1.992082      8.931487
  O      -8.680491     -3.230338      8.165829
  C      -7.657081     -3.306365      7.290711
  O      -6.772391     -2.402222      7.167038
  N      -7.733493     -4.496285      6.599886
  C      -6.670793     -4.982294      5.736767
  C      -6.889542     -4.782255      4.206912
  C      -8.062126     -5.690138      3.765810
  C      -8.682918     -5.250727      2.438126
  C      -9.387178     -3.885051      2.593575
  C      -8.787521     -3.081107      3.759459
  C      -7.277818     -3.314038      3.868298
  C      -2.662501      3.471424      6.853910
  C      -3.064624      2.024852      6.597027
  C      -1.851830      1.175104      6.302215
  O      -2.296139     -0.178006      6.010026
  C      -1.291786     -1.125851      5.946167
  O      -0.092291     -0.842161      5.802736
  N      -1.874135     -2.350672      6.149205
  C      -1.183424     -3.546963      5.679078
  C      -1.776360     -4.858985      6.266178
  C      -2.224902     -4.657260      7.729354
  C      -1.020369     -4.512240      8.661372
  C      -0.190284     -5.815756      8.724028
  C      -0.470509     -6.730930      7.523030
  C      -0.630962     -5.935802      6.224808
  H      -0.362466      3.311776      3.275480
  H       0.102761      2.869272      1.619266
  H      -0.619520      1.653520      2.690704
  H      -2.302496      2.540118      0.995658
  H      -2.060245      4.171328      1.617921
  H      -4.119538      3.219320      2.549181
  H      -2.923409      3.444310      3.865935
  H      -3.099701     -0.773543      3.595821
  H      -4.987606     -1.140295      1.359315
  H      -5.075457     -2.307383      2.672481
  H      -4.192979     -4.062656      0.217670
  H      -4.750090     -2.443730     -0.161396
  H      -3.343846     -3.314265     -1.985540
  H      -1.991827     -3.544818     -0.894585
  H      -1.454276     -1.474497     -1.856192
  H      -3.130506     -0.947594     -1.969503
  H      -3.178200     -0.102684      0.195523
  H      -1.444893      0.038239     -0.055084
  H      -1.181424     -2.300256      0.928188
  H      -1.718687     -1.100792      2.082320
  H     -10.154321      0.273433      9.748630
  H      -9.819010     -0.748951     11.183242
  H     -11.497127     -0.595523     10.572438
  H     -10.898753     -1.810732      8.474609
  H     -10.544664     -2.815540      9.910817
  H      -8.097371     -2.059691      9.805520
  H      -8.474097     -1.124736      8.298194
  H      -8.473899     -5.151806      6.884332
  H      -6.548668     -6.060133      5.928735
  H      -5.744247     -4.484620      6.045365
  H      -7.762114     -6.745026      3.758355
  H      -8.836454     -5.611946      4.545490
  H      -9.388220     -6.012529      2.076767
  H      -7.895957     -5.173459      1.672219
  H      -9.289800     -3.312704      1.659222
  H     -10.464631     -4.028251      2.760737
  H      -9.270728     -3.360803      4.706898
  H      -8.983907     -2.007604      3.620964
  H      -6.847187     -2.634127      4.611404
  H      -6.821835     -3.069611      2.897580
  H      -3.546678      4.086269      7.063417
  H      -2.146228      3.900188      5.981097
  H      -1.984981      3.556324      7.712525
  H      -3.594370      1.621659      7.476226
  H      -3.754152      1.968017      5.745464
  H      -1.178467      1.129690      7.168341
  H      -1.283359      1.559358      5.441868
  H      -2.803050     -2.432318      5.643692
  H      -0.110196     -3.460528      5.881284
  H      -1.319218     -3.582646      4.579702
  H      -2.876851     -3.775873      7.784494
  H      -2.832857     -5.525225      8.029933
  H      -0.394209     -3.681176      8.299206
  H      -1.354455     -4.220251      9.668247
  H      -0.416042     -6.366209      9.648689
  H       0.881678     -5.573591      8.763350
  H      -1.377535     -7.322140      7.718819
  H       0.342976     -7.462119      7.403027
  H      -0.777267     -6.620507      5.380575
  H       0.321814     -5.424567      6.022264
  N      -4.220914     -2.692154      5.005418
  N      -4.816064     -1.532177      5.554966
  H      -5.061006     -0.901837      4.767769
  H      -5.658246     -1.808508      6.138046
  H      -4.118937     -1.012811      6.130822
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.036792410441
  N      -2.973533     -3.644240      2.360108
  C      -1.962466     -4.519250      1.773577
  C      -1.874561     -5.856174      2.486599
  N      -3.171144     -6.229119      3.063994
  C      -4.240061     -6.526959      2.099542
  C      -5.555602     -6.399889      2.830005
  N      -5.581517     -5.139041      3.585352
  Mo     -3.870327     -4.239212      4.036816
  N      -2.941070     -5.268844      5.462868
  C      -3.320877     -6.670534      5.467159
  C      -3.034551     -7.293357      4.092655
  H      -4.395762     -6.777909      5.689843
  H      -2.786494     -7.221533      6.251961
  H      -3.738997     -8.111204      3.878897
  H      -2.020509     -7.718711      4.040700
  H      -6.361550     -6.447108      2.082415
  H      -5.696107     -7.267688      3.502171
  H      -4.185285     -5.790279      1.290648
  H      -4.130585     -7.534008      1.658725
  H      -0.956436     -4.063444      1.799222
  H      -2.200560     -4.682321      0.707689
  H      -1.171524     -5.789350      3.326283
  H      -1.498617     -6.635055      1.796798
  C      -0.699342      2.736830      2.419226
  C      -2.082134      3.133384      1.907547
  C      -3.194320      2.927230      2.927918
  O      -3.278915      1.535384      3.340992
  C      -4.077485      0.741268      2.593998
  O      -4.800163      1.123103      1.702072
  N      -3.963804     -0.568614      3.019714
  C      -4.389789     -1.625501      2.127244
  C      -3.285346     -2.486491      1.471547
  C      -3.856553     -3.009226      0.105825
  C      -2.878348     -2.897309     -1.067175
  C      -2.416621     -1.451252     -1.308140
  C      -2.264032     -0.676290      0.012934
  C      -2.025488     -1.632973      1.180899
  C     -10.486796     -0.638146     10.173721
  C     -10.264709     -1.862172      9.311882
  C      -8.812278     -1.995640      8.892245
  O      -8.683756     -3.221959      8.153071
  C      -7.645222     -3.331957      7.307145
  O      -6.751067     -2.466669      7.188827
  N      -7.723375     -4.483272      6.629517
  C      -6.665916     -4.976798      5.768282
  C      -6.885634     -4.779383      4.236745
  C      -8.062486     -5.682664      3.795014
  C      -8.683998     -5.244342      2.467238
  C      -9.382897     -3.877084      2.615699
  C      -8.781269     -3.070139      3.775272
  C      -7.274090     -3.310411      3.886946
  C      -2.671902      3.489502      6.810538
  C      -3.031164      2.008541      6.584507
  C      -1.801398      1.161478      6.292225
  O      -2.239661     -0.201470      6.042023
  C      -1.245644     -1.148211      5.975132
  O      -0.110048     -0.876140      5.788555
  N      -1.821293     -2.373893      6.152485
  C      -1.140113     -3.571809      5.681100
  C      -1.747014     -4.881020      6.266191
  C      -2.194843     -4.680159      7.730889
  C      -0.994197     -4.548265      8.669552
  C      -0.175533     -5.857938      8.729132
  C      -0.460571     -6.764716      7.525861
  C      -0.611541     -5.969861      6.228100
  H      -0.415576      3.326705      3.299196
  H       0.069432      2.897355      1.647015
  H      -0.671431      1.675355      2.704797
  H      -2.330134      2.572974      0.997935
  H      -2.094015      4.200274      1.624799
  H      -4.168461      3.239408      2.533107
  H      -2.990760      3.460172      3.864504
  H      -3.148916     -0.747453      3.609478
  H      -4.973975     -1.124844      1.354395
  H      -5.078869     -2.283082      2.673455
  H      -4.197327     -4.048772      0.234501
  H      -4.756442     -2.430519     -0.145630
  H      -3.352730     -3.298741     -1.969432
  H      -2.002000     -3.527733     -0.883484
  H      -1.458964     -1.465302     -1.849504
  H      -3.132074     -0.933364     -1.958792
  H      -3.169958     -0.085093      0.202806
  H      -1.436756      0.046300     -0.052396
  H      -1.186051     -2.289337      0.924992
  H      -1.712951     -1.090598      2.079735
  H     -10.203234      0.274831      9.645374
  H      -9.897370     -0.690314     11.086327
  H     -11.544270     -0.548111     10.461577
  H     -10.887415     -1.809383      8.420476
  H     -10.565844     -2.758651      9.857023
  H      -8.153497     -2.052514      9.750282
  H      -8.483987     -1.169345      8.262443
  H      -8.475649     -5.111264      6.909912
  H      -6.548820     -6.052715      5.964451
  H      -5.735502     -4.478728      6.079279
  H      -7.766587     -6.736627      3.789069
  H      -8.836400     -5.600716      4.572614
  H      -9.391994     -6.004528      2.109185
  H      -7.898706     -5.171419      1.700642
  H      -9.282319     -3.310870      1.679426
  H     -10.459991     -4.014807      2.782920
  H      -9.266609     -3.341156      4.722800
  H      -8.972760     -1.997409      3.628923
  H      -6.843271     -2.624884      4.624197
  H      -6.815470     -3.075123      2.914131
  H      -3.581384      4.092144      7.011870
  H      -2.179175      3.910275      5.928277
  H      -1.981077      3.622016      7.672137
  H      -3.540368      1.617330      7.475359
  H      -3.732697      1.915304      5.731616
  H      -1.106216      1.142993      7.147227
  H      -1.260948      1.530224      5.414969
  H      -2.755426     -2.430751      5.655207
  H      -0.072970     -3.491801      5.899211
  H      -1.262506     -3.603644      4.577547
  H      -2.839852     -3.793956      7.786381
  H      -2.810536     -5.543792      8.025846
  H      -0.359470     -3.718958      8.314619
  H      -1.330282     -4.259086      9.677604
  H      -0.408468     -6.408811      9.649643
  H       0.896935     -5.626590      8.773296
  H      -1.372048     -7.345496      7.717806
  H       0.346015     -7.502709      7.408868
  H      -0.763800     -6.652227      5.385183
  H       0.346291     -5.470639      6.029169
  N      -4.209038     -2.694973      5.021559
  N      -4.776430     -1.551812      5.591843
  H      -5.048335     -0.915205      4.817056
  H      -5.594364     -1.831851      6.214499
  H      -4.069816     -1.026476      6.145502
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.037428845987
  N      -2.968073     -3.654028      2.352280
  C      -1.951217     -4.528081      1.760056
  C      -1.851139     -5.864099      2.480484
  N      -3.148008     -6.241673      3.061840
  C      -4.218386     -6.544245      2.096986
  C      -5.539216     -6.426704      2.834770
  N      -5.568678     -5.166352      3.593793
  Mo     -3.856127     -4.256755      4.041630
  N      -2.911288     -5.289702      5.465515
  C      -3.287648     -6.693775      5.469316
  C      -3.002290     -7.308949      4.089595
  H      -4.361831     -6.803617      5.693628
  H      -2.749257     -7.247079      6.253127
  H      -3.700485     -8.129348      3.874826
  H      -1.985989     -7.725724      4.033311
  H      -6.350025     -6.473475      2.088960
  H      -5.675321     -7.296789      3.506857
  H      -4.170296     -5.802808      1.287585
  H      -4.101277     -7.549948      1.654848
  H      -0.946854     -4.067303      1.778391
  H      -2.192975     -4.696881      0.697449
  H      -1.146748     -5.791418      3.318952
  H      -1.472515     -6.642701      1.792069
  C      -0.681716      2.755762      2.402813
  C      -2.083673      3.164906      1.947273
  C      -3.156758      2.926094      2.995444
  O      -3.221240      1.517969      3.366383
  C      -4.051758      0.739782      2.622750
  O      -4.837323      1.148437      1.768794
  N      -3.930526     -0.576392      3.034456
  C      -4.392414     -1.634763      2.141568
  C      -3.298402     -2.495521      1.464567
  C      -3.904710     -3.006653      0.099717
  C      -2.958123     -2.883915     -1.104752
  C      -2.505812     -1.430521     -1.334722
  C      -2.317436     -0.669781      0.002279
  C      -2.046208     -1.639433      1.159328
  C     -10.539478     -0.452258     10.054673
  C     -10.311452     -1.761965      9.234213
  C      -8.855351     -1.900025      8.834866
  O      -8.707414     -3.189387      8.130733
  C      -7.651413     -3.347511      7.307010
  O      -6.755142     -2.532993      7.205884
  N      -7.711327     -4.499440      6.630955
  C      -6.646411     -5.000129      5.778483
  C      -6.869768     -4.804596      4.248414
  C      -8.047807     -5.709692      3.813899
  C      -8.675893     -5.275289      2.487579
  C      -9.375097     -3.906630      2.636988
  C      -8.765965     -3.096448      3.793226
  C      -7.257532     -3.337178      3.897599
  C      -2.704212      3.461805      6.887947
  C      -3.070490      1.991498      6.635482
  C      -1.833411      1.157176      6.331087
  O      -2.260561     -0.212535      6.061994
  C      -1.250054     -1.158720      6.000491
  O      -0.090256     -0.878527      5.852245
  N      -1.821560     -2.390800      6.162560
  C      -1.126078     -3.580043      5.681540
  C      -1.716597     -4.897207      6.262171
  C      -2.157987     -4.711011      7.732742
  C      -0.954245     -4.575836      8.668334
  C      -0.122238     -5.880174      8.710521
  C      -0.405020     -6.781956      7.494684
  C      -0.571309     -5.973415      6.202469
  H      -0.371125      3.323165      3.296754
  H       0.058343      2.942007      1.612676
  H      -0.637765      1.683965      2.654174
  H      -2.362731      2.628563      1.023640
  H      -2.108393      4.240479      1.700699
  H      -4.146137      3.247679      2.642725
  H      -2.919207      3.437190      3.938980
  H      -3.105966     -0.766119      3.594578
  H      -4.991235     -1.122057      1.380544
  H      -5.077532     -2.297923      2.688955
  H      -4.244164     -4.045129      0.225334
  H      -4.813858     -2.422618     -0.123440
  H      -3.462167     -3.273321     -2.006877
  H      -2.068473     -3.523879     -0.954971
  H      -1.560822     -1.438973     -1.906105
  H      -3.245258     -0.899746     -1.960694
  H      -3.222503     -0.078408      0.223112
  H      -1.492440      0.053503     -0.074524
  H      -1.207234     -2.296321      0.878319
  H      -1.715208     -1.103541      2.064104
  H     -10.269611      0.466086      9.469977
  H      -9.930752     -0.448256     11.007059
  H     -11.597539     -0.358592     10.330111
  H     -10.950866     -1.760235      8.306760
  H     -10.597614     -2.664193      9.830970
  H      -8.181815     -1.907391      9.728600
  H      -8.543939     -1.075699      8.165006
  H      -8.464824     -5.099627      6.895099
  H      -6.531666     -6.076566      5.974169
  H      -5.715353     -4.502047      6.087035
  H      -7.749773     -6.766312      3.808301
  H      -8.818913     -5.627349      4.597305
  H      -9.385598     -6.037476      2.135309
  H      -7.893159     -5.204981      1.715388
  H      -9.280115     -3.341935      1.696629
  H     -10.453139     -4.044461      2.811029
  H      -9.247392     -3.365311      4.745535
  H      -8.957026     -2.022951      3.645879
  H      -6.821756     -2.652171      4.630132
  H      -6.804511     -3.105145      2.923059
  H      -3.607020      4.058912      7.101144
  H      -2.202321      3.902038      6.012538
  H      -2.018939      3.571325      7.748690
  H      -3.584553      1.582697      7.520827
  H      -3.769582      1.913227      5.782981
  H      -1.139463      1.137669      7.189746
  H      -1.287878      1.543085      5.458087
  H      -2.751198     -2.455294      5.664239
  H      -0.058008     -3.487810      5.897476
  H      -1.248478     -3.612109      4.577367
  H      -2.810783     -3.830250      7.798992
  H      -2.765576     -5.584277      8.024832
  H      -0.328514     -3.736437      8.318645
  H      -1.289035     -4.298844      9.680272
  H      -0.344481     -6.445079      9.631160
  H       0.950702     -5.634663      8.749888
  H      -1.313110     -7.378620      7.685930
  H       0.408976     -7.511607      7.363928
  H      -0.723404     -6.651044      5.349268
  H       0.381079     -5.458902      5.998725
  N      -4.202015     -2.720650      5.029354
  N      -4.787086     -1.575816      5.602222
  H      -5.062551     -0.935175      4.825702
  H      -5.611449     -1.860655      6.211312
  H      -4.082783     -1.045663      6.165730
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.037811330066
  N      -2.975069     -3.652105      2.340251
  C      -1.959157     -4.529144      1.751474
  C      -1.854484     -5.860662      2.477584
  N      -3.147741     -6.237202      3.060462
  C      -4.213692     -6.548956      2.097499
  C      -5.537958     -6.436071      2.833642
  N      -5.573516     -5.176991      3.587569
  Mo     -3.864327     -4.251803      4.032073
  N      -2.916259     -5.271160      5.462342
  C      -3.286937     -6.676492      5.469723
  C      -2.998837     -7.296097      4.093071
  H      -4.359908     -6.787561      5.692616
  H      -2.748919     -7.227017      6.256500
  H      -3.692056     -8.120672      3.880613
  H      -1.982561     -7.706694      4.039592
  H      -6.347688     -6.488385      2.089638
  H      -5.671587     -7.304872      3.508387
  H      -4.167718     -5.809191      1.285149
  H      -4.088581     -7.555758      1.659717
  H      -0.956752     -4.066706      1.765905
  H      -2.201153     -4.704318      0.692853
  H      -1.149860     -5.782336      3.314559
  H      -1.475505     -6.642761      1.793844
  C      -0.575348      2.704203      2.372781
  C      -1.978437      3.137068      1.938061
  C      -3.040229      2.913524      2.998034
  O      -3.123557      1.504660      3.364686
  C      -3.983325      0.745719      2.625612
  O      -4.772284      1.174511      1.776608
  N      -3.886473     -0.573572      3.029371
  C      -4.391457     -1.625958      2.131629
  C      -3.306535     -2.494052      1.448669
  C      -3.918284     -3.005599      0.084032
  C      -2.976834     -2.887357     -1.123290
  C      -2.523570     -1.434197     -1.355541
  C      -2.329570     -0.672612     -0.019340
  C      -2.055255     -1.641811      1.140268
  C     -10.521281     -0.549800     10.153606
  C     -10.308665     -1.786708      9.288501
  C      -8.867681     -1.941555      8.876362
  O      -8.734197     -3.189068      8.133961
  C      -7.678534     -3.307111      7.300681
  O      -6.792798     -2.437307      7.203799
  N      -7.727602     -4.499976      6.615071
  C      -6.654469     -4.998030      5.768473
  C      -6.878504     -4.814402      4.237332
  C      -8.052476     -5.728972      3.810987
  C      -8.685798     -5.307893      2.482554
  C      -9.391591     -3.940670      2.624237
  C      -8.781886     -3.118946      3.774162
  C      -7.271782     -3.351600      3.877521
  C      -2.689966      3.452342      6.932771
  C      -3.100214      2.019866      6.640942
  C      -1.885134      1.174408      6.336189
  O      -2.321528     -0.183335      6.033890
  C      -1.289177     -1.126892      5.989834
  O      -0.060918     -0.830905      5.900818
  N      -1.862781     -2.365782      6.139285
  C      -1.146053     -3.549963      5.680324
  C      -1.729514     -4.866791      6.263081
  C      -2.182774     -4.675508      7.727446
  C      -0.984484     -4.525464      8.666820
  C      -0.140660     -5.820607      8.720599
  C      -0.409186     -6.732422      7.509702
  C      -0.575584     -5.931422      6.214234
  H      -0.242650      3.266076      3.264963
  H       0.155051      2.881478      1.574639
  H      -0.543223      1.631760      2.621467
  H      -2.281127      2.606546      1.015332
  H      -1.989087      4.213135      1.694923
  H      -4.029834      3.252134      2.659366
  H      -2.780825      3.419552      3.939409
  H      -3.053985     -0.785460      3.583107
  H      -4.994753     -1.100601      1.375906
  H      -5.083728     -2.289259      2.677528
  H      -4.259395     -4.042516      0.211990
  H      -4.826646     -2.420287     -0.137877
  H      -3.484742     -3.277634     -2.024163
  H      -2.088103     -3.529795     -0.975397
  H      -1.582156     -1.443628     -1.929542
  H      -3.264528     -0.902532     -1.979436
  H      -3.232987     -0.080220      0.202334
  H      -1.504672      0.049182     -0.100339
  H      -1.217968     -2.300656      0.858548
  H      -1.721225     -1.104653      2.044639
  H     -10.222084      0.352320      9.623170
  H      -9.944603     -0.603556     11.076006
  H     -11.569095     -0.440995     10.436090
  H     -10.918779     -1.732093      8.385907
  H     -10.624612     -2.675573      9.838256
  H      -8.212703     -1.995175      9.755452
  H      -8.530699     -1.119274      8.241374
  H      -8.477886     -5.127868      6.879754
  H      -6.533044     -6.073967      5.972117
  H      -5.729410     -4.495900      6.074414
  H      -7.748756     -6.786029      3.812909
  H      -8.823616     -5.644728      4.595883
  H      -9.392556     -6.076969      2.137908
  H      -7.905238     -5.239467      1.706860
  H      -9.301919     -3.381571      1.678763
  H     -10.469137     -4.082415      2.802289
  H      -9.260938     -3.383702      4.729965
  H      -8.977365     -2.046498      3.620465
  H      -6.837284     -2.659200      4.605449
  H      -6.819892     -3.124406      2.901440
  H      -3.562861      4.066728      7.150279
  H      -2.159006      3.900637      6.074241
  H      -2.023872      3.506657      7.793044
  H      -3.638660      1.600576      7.510057
  H      -3.783175      1.986333      5.786567
  H      -1.211631      1.126994      7.205404
  H      -1.313472      1.568484      5.476943
  H      -2.785139     -2.441185      5.632672
  H      -0.077731     -3.447474      5.912000
  H      -1.251231     -3.598280      4.576370
  H      -2.842665     -3.800345      7.784488
  H      -2.786111     -5.550920      8.020656
  H      -0.363925     -3.685290      8.316170
  H      -1.326943     -4.245420      9.672715
  H      -0.361835     -6.381519      9.643452
  H       0.931298     -5.564810      8.762641
  H      -1.314693     -7.337491      7.699150
  H       0.412345     -7.455250      7.386434
  H      -0.717393     -6.613947      5.363413
  H       0.374211     -5.408571      6.011992
  N      -4.236836     -2.713911      4.993004
  N      -4.848069     -1.559609      5.551968
  H      -5.121656     -0.922297      4.771465
  H      -5.681810     -1.846133      6.145528
  H      -4.158788     -1.015381      6.128990
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.040528874313
  N      -2.985364     -3.638004      2.348465
  C      -1.978260     -4.516098      1.756046
  C      -1.880676     -5.851035      2.471370
  N      -3.171607     -6.229197      3.055940
  C      -4.245106     -6.536913      2.100982
  C      -5.556552     -6.424364      2.846640
  N      -5.583006     -5.167247      3.605316
  Mo     -3.870468     -4.247407      4.027308
  N      -2.920046     -5.259971      5.453445
  C      -3.306293     -6.663202      5.462252
  C      -3.023420     -7.288257      4.087457
  H      -4.380366     -6.764810      5.686575
  H      -2.773303     -7.216091      6.247140
  H      -3.721902     -8.111417      3.878010
  H      -2.008104     -7.703859      4.031836
  H      -6.369271     -6.475431      2.109362
  H      -5.684234     -7.294783      3.515681
  H      -4.204261     -5.799657      1.292622
  H      -4.128086     -7.542280      1.659762
  H      -0.975154     -4.060116      1.772254
  H      -2.222587     -4.684037      0.694960
  H      -1.175956     -5.776283      3.307171
  H      -1.503228     -6.631337      1.784297
  C      -0.706286      2.781308      2.385865
  C      -2.095275      3.167188      1.901468
  C      -3.187837      2.938882      2.934157
  O      -3.248674      1.545661      3.336437
  C      -4.044797      0.757440      2.587767
  O      -4.762696      1.147423      1.700299
  N      -3.949523     -0.552475      3.007109
  C      -4.390226     -1.602736      2.109739
  C      -3.295232     -2.480574      1.456762
  C      -3.868647     -3.009490      0.096667
  C      -2.892856     -2.900706     -1.072365
  C      -2.425262     -1.456298     -1.319042
  C      -2.265636     -0.678075     -0.006731
  C      -2.033364     -1.635534      1.161162
  C     -10.527767     -0.580180     10.127669
  C     -10.307342     -1.826831      9.279848
  C      -8.846184     -1.947172      8.868536
  O      -8.710811     -3.186159      8.138554
  C      -7.652026     -3.297123      7.316722
  O      -6.753777     -2.407463      7.215839
  N      -7.721326     -4.476481      6.641434
  C      -6.666570     -4.971104      5.784733
  C      -6.891118     -4.800911      4.249668
  C      -8.061375     -5.722308      3.824700
  C      -8.694351     -5.312464      2.492801
  C      -9.405722     -3.949120      2.621410
  C      -8.803233     -3.116268      3.763561
  C      -7.293827     -3.342975      3.873736
  C      -2.581928      3.427617      6.939035
  C      -2.986473      1.988916      6.656676
  C      -1.792462      1.138895      6.333197
  O      -2.251376     -0.202949      6.058612
  C      -1.250652     -1.142122      5.991332
  O      -0.074167     -0.854069      5.850077
  N      -1.822309     -2.374784      6.125662
  C      -1.121507     -3.564482      5.676720
  C      -1.728161     -4.873133      6.258653
  C      -2.179587     -4.672087      7.719196
  C      -0.982249     -4.541933      8.660622
  C      -0.159846     -5.848548      8.721110
  C      -0.440553     -6.755571      7.518607
  C      -0.591313     -5.960038      6.221854
  H      -0.418804      3.360147      3.269238
  H       0.047307      2.961357      1.604760
  H      -0.662140      1.720016      2.654617
  H      -2.349976      2.616169      0.989324
  H      -2.121690      4.232664      1.632609
  H      -4.168713      3.239016      2.554047
  H      -2.981838      3.466039      3.873480
  H      -3.137487     -0.741949      3.613982
  H      -4.961048     -1.093515      1.330342
  H      -5.090700     -2.253071      2.651448
  H      -4.206359     -4.049383      0.230095
  H      -4.767874     -2.436698     -0.157055
  H      -3.366562     -3.303760     -1.970703
  H      -2.023083     -3.530706     -0.885302
  H      -1.472765     -1.475486     -1.857617
  H      -3.135245     -0.939609     -1.968764
  H      -3.161992     -0.078609      0.179584
  H      -1.431505      0.036206     -0.075128
  H      -1.201064     -2.294695      0.904037
  H      -1.717699     -1.095607      2.057194
  H     -10.261516      0.346088      9.586771
  H      -9.925340     -0.620924     11.045619
  H     -11.595484     -0.504999     10.407001
  H     -10.942640     -1.791448      8.377189
  H     -10.595413     -2.734202      9.844095
  H      -8.172466     -1.998208      9.728726
  H      -8.525122     -1.108765      8.230272
  H      -8.484884     -5.112706      6.918344
  H      -6.541247     -6.043840      5.999919
  H      -5.744664     -4.464717      6.090167
  H      -7.753764     -6.774398      3.833430
  H      -8.834357     -5.637149      4.603923
  H      -9.396713     -6.086261      2.152405
  H      -7.914931     -5.245059      1.719411
  H      -9.315972     -3.398694      1.673994
  H     -10.480796     -4.093363      2.797570
  H      -9.283513     -3.372998      4.718099
  H      -9.002308     -2.047226      3.598389
  H      -6.864890     -2.639149      4.595396
  H      -6.839496     -3.124476      2.895267
  H      -3.458227      4.040243      7.165856
  H      -2.072258      3.874514      6.077343
  H      -1.901117      3.491484      7.792052
  H      -3.506543      1.568936      7.529216
  H      -3.681275      1.955664      5.812121
  H      -1.100703      1.084164      7.175674
  H      -1.251055      1.523863      5.461314
  H      -2.749011     -2.421813      5.627534
  H      -0.060000     -3.476850      5.926437
  H      -1.210472     -3.608732      4.573429
  H      -2.823998     -3.786168      7.770790
  H      -2.796100     -5.533709      8.011783
  H      -0.349613     -3.713468      8.310629
  H      -1.321351     -4.255706      9.664925
  H      -0.390014     -6.398870      9.641017
  H       0.912079     -5.613961      8.764939
  H      -1.350799     -7.339476      7.707936
  H       0.368118     -7.491797      7.403528
  H      -0.742305     -6.641511      5.378242
  H       0.366759     -5.459138      6.024095
  N      -4.238235     -2.696406      4.988167
  N      -4.810800     -1.551709      5.561059
  H      -5.097707     -0.914057      4.796231
  H      -5.621653     -1.826958      6.195032
  H      -4.109899     -1.012753      6.111068
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.042337339200
  N      -2.984255     -3.638615      2.349198
  C      -1.978817     -4.517488      1.742495
  C      -1.865918     -5.851159      2.465480
  N      -3.155059     -6.232111      3.061830
  C      -4.232217     -6.543749      2.108503
  C      -5.542737     -6.439230      2.858989
  N      -5.568109     -5.183179      3.624491
  Mo     -3.856419     -4.256878      4.040696
  N      -2.889977     -5.273705      5.460840
  C      -3.271406     -6.678779      5.471295
  C      -2.993878     -7.296085      4.091801
  H      -4.344251     -6.784414      5.702708
  H      -2.730700     -7.232661      6.252373
  H      -3.686293     -8.124327      3.883912
  H      -1.973314     -7.702567      4.029006
  H      -6.358561     -6.486983      2.122876
  H      -5.668411     -7.313604      3.524137
  H      -4.198962     -5.800860      1.302605
  H      -4.109750     -7.547303      1.663672
  H      -0.973326     -4.057282      1.742741
  H      -2.237567     -4.690927      0.682998
  H      -1.152577     -5.772923      3.295949
  H      -1.493084     -6.630715      1.775347
  C      -0.625075      2.730024      2.399641
  C      -2.023444      3.171136      1.960287
  C      -3.096409      2.937871      3.012185
  O      -3.180408      1.528070      3.371176
  C      -4.021693      0.767155      2.625678
  O      -4.780677      1.186822      1.766838
  N      -3.927938     -0.548154      3.030890
  C      -4.393141     -1.595216      2.134948
  C      -3.312702     -2.480500      1.460204
  C      -3.937891     -2.993993      0.106506
  C      -3.003864     -2.881564     -1.107223
  C      -2.537699     -1.433889     -1.346767
  C      -2.320924     -0.670580     -0.015872
  C      -2.051458     -1.641031      1.138660
  C     -10.552012     -0.496108     10.038827
  C     -10.337745     -1.753770      9.216755
  C      -8.883914     -1.888588      8.800414
  O      -8.748042     -3.166462      8.104759
  C      -7.681495     -3.308286      7.297711
  O      -6.773787     -2.491627      7.206172
  N      -7.734034     -4.473590      6.639523
  C      -6.658316     -4.979486      5.802331
  C      -6.874214     -4.813841      4.265244
  C      -8.045402     -5.734540      3.842932
  C      -8.678064     -5.327148      2.509953
  C      -9.385798     -3.960737      2.634326
  C      -8.779547     -3.124616      3.773252
  C      -7.270517     -3.356555      3.883941
  C      -2.733067      3.470191      6.903285
  C      -3.074892      1.987724      6.642560
  C      -1.821642      1.161111      6.341640
  O      -2.242483     -0.214973      6.086486
  C      -1.234627     -1.154938      6.031903
  O      -0.080369     -0.871788      5.927336
  N      -1.802253     -2.387702      6.146489
  C      -1.095349     -3.572846      5.687944
  C      -1.695364     -4.889259      6.262049
  C      -2.137476     -4.708486      7.733397
  C      -0.937031     -4.584962      8.673761
  C      -0.107170     -5.892123      8.706878
  C      -0.391310     -6.785987      7.486220
  C      -0.554204     -5.970737      6.197457
  H      -0.297627      3.276229      3.299169
  H       0.113752      2.916579      1.607515
  H      -0.599693      1.653137      2.632194
  H      -2.318639      2.652615      1.033249
  H      -2.030038      4.251333      1.728414
  H      -4.082705      3.277304      2.666434
  H      -2.848881      3.436319      3.959628
  H      -3.121984     -0.753165      3.609323
  H      -4.971443     -1.070758      1.368096
  H      -5.094155     -2.245324      2.676738
  H      -4.281937     -4.030133      0.240003
  H      -4.846244     -2.407382     -0.108953
  H      -3.521245     -3.268203     -2.001470
  H      -2.119793     -3.528549     -0.965137
  H      -1.600200     -1.456480     -1.930203
  H      -3.278261     -0.896950     -1.964173
  H      -3.212546     -0.062390      0.213532
  H      -1.483783      0.039086     -0.103225
  H      -1.224300     -2.308546      0.849005
  H      -1.705098     -1.107543      2.037591
  H     -10.265475      0.398616      9.468858
  H      -9.961011     -0.514620     10.961219
  H     -11.603874     -0.394599     10.329438
  H     -10.966159     -1.734966      8.317208
  H     -10.635653     -2.638434      9.800505
  H      -8.201950     -1.893846      9.686605
  H      -8.569679     -1.065253      8.119817
  H      -8.497853     -5.081890      6.897974
  H      -6.537379     -6.052102      6.016194
  H      -5.731825     -4.469122      6.114122
  H      -7.738778     -6.788175      3.853856
  H      -8.818012     -5.646663      4.623609
  H      -9.382681     -6.100679      2.173194
  H      -7.898549     -5.265127      1.734839
  H      -9.295555     -3.414389      1.683363
  H     -10.462289     -4.101259      2.812492
  H      -9.260594     -3.375109      4.730149
  H      -8.974710     -2.055345      3.603710
  H      -6.839142     -2.653959      4.601606
  H      -6.815578     -3.143758      2.905642
  H      -3.654676      4.058071      7.108513
  H      -2.228852      3.917504      6.033668
  H      -2.052713      3.593033      7.778564
  H      -3.588714      1.574000      7.525816
  H      -3.772046      1.900588      5.779401
  H      -1.118179      1.159638      7.197565
  H      -1.285708      1.542251      5.460551
  H      -2.724908     -2.429603      5.647388
  H      -0.036679     -3.475777      5.938275
  H      -1.180089     -3.612269      4.582339
  H      -2.786896     -3.824779      7.802659
  H      -2.749416     -5.580543      8.018551
  H      -0.308531     -3.743458      8.334213
  H      -1.275024     -4.316337      9.687748
  H      -0.329506     -6.462254      9.623845
  H       0.965113     -5.649321      8.746992
  H      -1.300061     -7.379976      7.673262
  H       0.420548     -7.517670      7.353008
  H      -0.709738     -6.643647      5.341379
  H       0.399716     -5.460189      5.995812
  N      -4.227193     -2.711090      5.007894
  N      -4.803041     -1.573997      5.588079
  H      -5.096531     -0.933163      4.824948
  H      -5.615836     -1.853058      6.213516
  H      -4.102951     -1.033731      6.140587
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.043693635889
  N      -2.991152     -3.643560      2.336622
  C      -1.990534     -4.523980      1.720403
  C      -1.864192     -5.855326      2.446629
  N      -3.146513     -6.239254      3.054386
  C      -4.226965     -6.557084      2.106327
  C      -5.537399     -6.461299      2.865061
  N      -5.563235     -5.209572      3.634909
  Mo     -3.851176     -4.269702      4.035911
  N      -2.868763     -5.275626      5.455314
  C      -3.247507     -6.680295      5.468020
  C      -2.973784     -7.298310      4.088264
  H      -4.319204     -6.786096      5.703105
  H      -2.703911     -7.234115      6.248255
  H      -3.660969     -8.132150      3.885980
  H      -1.950832     -7.696619      4.021653
  H      -6.359368     -6.509881      2.133210
  H      -5.655183     -7.339735      3.530363
  H      -4.203164     -5.810646      1.298801
  H      -4.098105     -7.559440      1.659446
  H      -0.985326     -4.062398      1.708122
  H      -2.259564     -4.701089      0.664820
  H      -1.143685     -5.773522      3.271131
  H      -1.494216     -6.634893      1.755042
  C      -0.578779      2.706724      2.398612
  C      -1.982383      3.165122      1.987695
  C      -3.038085      2.926451      3.053128
  O      -3.127812      1.510211      3.393168
  C      -3.995435      0.766055      2.648852
  O      -4.767402      1.206311      1.796910
  N      -3.906137     -0.558618      3.037892
  C      -4.404751     -1.599852      2.137502
  C      -3.330493     -2.479249      1.452398
  C      -3.959707     -2.992485      0.098473
  C      -3.033561     -2.869939     -1.121597
  C      -2.581809     -1.418126     -1.360075
  C      -2.363895     -0.659966     -0.026955
  C      -2.080069     -1.631061      1.126952
  C     -10.611646     -0.390684      9.976455
  C     -10.376164     -1.705949      9.174193
  C      -8.933012     -1.885513      8.796723
  O      -8.778264     -3.148118      8.089451
  C      -7.694948     -3.303383      7.301052
  O      -6.801013     -2.450745      7.209536
  N      -7.730997     -4.484680      6.640508
  C      -6.647352     -4.993591      5.811880
  C      -6.866959     -4.835456      4.275948
  C      -8.039778     -5.759477      3.866503
  C      -8.683181     -5.359609      2.536101
  C      -9.389484     -3.991423      2.658251
  C      -8.771932     -3.147562      3.786792
  C      -7.261794     -3.380287      3.887714
  C      -2.711657      3.432406      6.981791
  C      -3.090495      1.981868      6.688416
  C      -1.859392      1.160446      6.353014
  O      -2.276389     -0.214569      6.079813
  C      -1.248807     -1.148082      6.032935
  O      -0.063514     -0.853350      5.967468
  N      -1.813832     -2.388866      6.127178
  C      -1.088132     -3.566682      5.678402
  C      -1.676370     -4.884058      6.252084
  C      -2.114039     -4.700790      7.722134
  C      -0.909773     -4.564813      8.653662
  C      -0.067035     -5.862820      8.686692
  C      -0.351555     -6.764462      7.473313
  C      -0.528245     -5.955959      6.183631
  H      -0.232805      3.239018      3.303196
  H       0.147885      2.900172      1.598904
  H      -0.555949      1.625976      2.616484
  H      -2.299200      2.660892      1.056147
  H      -1.983803      4.248658      1.770263
  H      -4.028727      3.278331      2.729021
  H      -2.768143      3.412560      4.001817
  H      -3.093776     -0.780358      3.602341
  H      -4.992283     -1.066605      1.379613
  H      -5.103219     -2.252568      2.678713
  H      -4.293001     -4.032123      0.231917
  H      -4.875268     -2.412147     -0.110321
  H      -3.551720     -3.259563     -2.015153
  H      -2.143144     -3.511147     -0.985475
  H      -1.649375     -1.428665     -1.950889
  H      -3.331274     -0.884115     -1.971025
  H      -3.258999     -0.061717      0.208400
  H      -1.535682      0.056097     -0.119176
  H      -1.249123     -2.290292      0.833173
  H      -1.735274     -1.096419      2.026217
  H     -10.323598      0.506235      9.385123
  H     -10.027642     -0.375392     10.937650
  H     -11.667000     -0.279072     10.235557
  H     -10.981040     -1.709852      8.240268
  H     -10.690599     -2.577151      9.773278
  H      -8.313695     -1.912911      9.680446
  H      -8.581590     -1.103455      8.157000
  H      -8.493310     -5.087559      6.886964
  H      -6.523715     -6.065564      6.031182
  H      -5.723867     -4.481577      6.119730
  H      -7.732433     -6.814337      3.880848
  H      -8.807501     -5.668385      4.652948
  H      -9.390823     -6.135628      2.210075
  H      -7.909993     -5.302372      1.752795
  H      -9.307468     -3.450586      1.702179
  H     -10.465018     -4.130668      2.847146
  H      -9.246827     -3.391208      4.749729
  H      -8.966447     -2.078517      3.611935
  H      -6.823631     -2.672472      4.598245
  H      -6.811123     -3.174872      2.905104
  H      -3.602484      4.024898      7.217599
  H      -2.207004      3.899986      6.120351
  H      -2.029283      3.504271      7.836838
  H      -3.601737      1.547060      7.563774
  H      -3.790350      1.936126      5.842695
  H      -1.151749      1.142268      7.195890
  H      -1.332610      1.558383      5.472638
  H      -2.731537     -2.438521      5.626448
  H      -0.030103     -3.458410      5.939694
  H      -1.162719     -3.613990      4.573290
  H      -2.769233     -3.821758      7.790484
  H      -2.718871     -5.574876      8.013156
  H      -0.290355     -3.721356      8.309165
  H      -1.245394     -4.295577      9.665752
  H      -0.277618     -6.430144      9.607804
  H       1.004762     -5.610854      8.717655
  H      -1.256396     -7.364879      7.668372
  H       0.465522     -7.490422      7.338003
  H      -0.683765     -6.632772      5.331169
  H       0.421511     -5.438890      5.973386
  N      -4.241005     -2.725622      4.987457
  N      -4.832075     -1.585430      5.566323
  H      -5.133984     -0.942387      4.802417
  H      -5.648051     -1.871805      6.187407
  H      -4.136964     -1.035527      6.124835
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.043768943876
  N      -2.993092     -3.640511      2.340777
  C      -1.999120     -4.526186      1.727863
  C      -1.879816     -5.855633      2.450259
  N      -3.160698     -6.236399      3.054597
  C      -4.238878     -6.556975      2.108360
  C      -5.546913     -6.458866      2.867709
  N      -5.570252     -5.207191      3.636170
  Mo     -3.860493     -4.263870      4.031046
  N      -2.880681     -5.260765      5.453066
  C      -3.267834     -6.665919      5.466586
  C      -2.992661     -7.290008      4.089711
  H      -4.340383     -6.765147      5.698417
  H      -2.730061     -7.221358      6.248304
  H      -3.679316     -8.122780      3.887082
  H      -1.973192     -7.688573      4.026328
  H      -6.368304     -6.508202      2.138278
  H      -5.664598     -7.336096      3.531978
  H      -4.215387     -5.814392      1.300813
  H      -4.109968     -7.559761      1.663754
  H      -0.996289     -4.070638      1.717318
  H      -2.266495     -4.703211      0.675330
  H      -1.163536     -5.773410      3.275524
  H      -1.509441     -6.637125      1.761089
  C      -0.621682      2.771418      2.344348
  C      -2.026875      3.185215      1.928566
  C      -3.075452      2.938676      2.997394
  O      -3.131329      1.532774      3.363035
  C      -3.975566      0.772950      2.621136
  O      -4.730613      1.200114      1.757342
  N      -3.895548     -0.546820      3.020627
  C      -4.391690     -1.586464      2.119087
  C      -3.318088     -2.478571      1.449736
  C      -3.929495     -3.006845      0.099890
  C      -2.987135     -2.895669     -1.100202
  C      -2.527104     -1.449458     -1.352182
  C      -2.324282     -0.677079     -0.035707
  C      -2.062048     -1.638570      1.127126
  C     -10.605587     -0.506287     10.053306
  C     -10.372727     -1.750213      9.221857
  C      -8.908685     -1.864188      8.803619
  O      -8.771901     -3.130906      8.098671
  C      -7.694125     -3.275730      7.301325
  O      -6.798229     -2.410661      7.212093
  N      -7.738474     -4.464635      6.637633
  C      -6.664358     -4.971887      5.806167
  C      -6.880654     -4.824992      4.267414
  C      -8.051868     -5.753211      3.859525
  C      -8.693162     -5.364113      2.524778
  C      -9.401889     -3.996349      2.634408
  C      -8.787549     -3.142707      3.756633
  C      -7.277478     -3.373356      3.864433
  C      -2.623864      3.402497      7.032870
  C      -3.039938      1.984542      6.709675
  C      -1.840642      1.143989      6.378559
  O      -2.281947     -0.205672      6.088030
  C      -1.251474     -1.136800      6.043819
  O      -0.035486     -0.834554      5.996252
  N      -1.822843     -2.382253      6.117146
  C      -1.092590     -3.559978      5.685810
  C      -1.689184     -4.874263      6.256789
  C      -2.131254     -4.687284      7.721966
  C      -0.928754     -4.555822      8.656987
  C      -0.090438     -5.853951      8.696294
  C      -0.374511     -6.756019      7.487755
  C      -0.544814     -5.950617      6.197975
  H      -0.294464      3.322361      3.236696
  H       0.100129      2.970561      1.541612
  H      -0.573589      1.701430      2.577670
  H      -2.326825      2.661362      1.008778
  H      -2.053269      4.258367      1.693368
  H      -4.069911      3.256283      2.666098
  H      -2.824011      3.444645      3.939062
  H      -3.082231     -0.767033      3.611957
  H      -4.964684     -1.053220      1.350223
  H      -5.102676     -2.231651      2.657539
  H      -4.261541     -4.046517      0.241115
  H      -4.839629     -2.434872     -0.128315
  H      -3.488411     -3.295510     -1.990730
  H      -2.107999     -3.530445     -0.941071
  H      -1.591123     -1.467517     -1.924017
  H      -3.260402     -0.925979     -1.977608
  H      -3.213837     -0.072277      0.178531
  H      -1.489376      0.032269     -0.126039
  H      -1.234855     -2.299870      0.847576
  H      -1.725019     -1.099774      2.021149
  H     -10.334172      0.400624      9.511315
  H     -10.010144     -0.536791     10.959946
  H     -11.671354     -0.428398     10.338574
  H     -11.011018     -1.727250      8.328792
  H     -10.660016     -2.646851      9.793027
  H      -8.217627     -1.883454      9.675923
  H      -8.596365     -1.027572      8.130823
  H      -8.506746     -5.082922      6.892013
  H      -6.540437     -6.041646      6.034858
  H      -5.745977     -4.462207      6.113701
  H      -7.742366     -6.806852      3.881742
  H      -8.822847     -5.659016      4.642005
  H      -9.399023     -6.143696      2.203443
  H      -7.919388     -5.311402      1.742486
  H      -9.319033     -3.463152      1.674562
  H     -10.477220     -4.135570      2.822472
  H      -9.265526     -3.378079      4.719750
  H      -8.982151     -2.075310      3.571675
  H      -6.842590     -2.656868      4.570341
  H      -6.822817     -3.176310      2.881112
  H      -3.490328      4.014946      7.265600
  H      -2.094443      3.868651      6.187305
  H      -1.959177      3.430454      7.891248
  H      -3.572173      1.544467      7.569430
  H      -3.725179      1.978814      5.861464
  H      -1.149424      1.091688      7.224926
  H      -1.296397      1.538101      5.506691
  H      -2.736798     -2.425369      5.613903
  H      -0.036560     -3.453505      5.968339
  H      -1.149247     -3.613815      4.580561
  H      -2.781319     -3.806155      7.784676
  H      -2.741234     -5.555988      8.011904
  H      -0.305992     -3.716403      8.314505
  H      -1.265706     -4.285269      9.665748
  H      -0.303290     -6.415419      9.616276
  H       0.981355     -5.606030      8.728863
  H      -1.280320     -7.352263      7.680877
  H       0.440371     -7.484114      7.358440
  H      -0.699784     -6.626892      5.348668
  H       0.408361     -5.438655      5.991957
  N      -4.260188     -2.714251      4.967780
  N      -4.850271     -1.569974      5.545854
  H      -5.155662     -0.928645      4.784483
  H      -5.663625     -1.850665      6.176366
  H      -4.156204     -1.015638      6.100979
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.045177277861
  N      -2.995774     -3.623163      2.351666
  C      -2.005316     -4.505910      1.726818
  C      -1.877794     -5.837143      2.448221
  N      -3.157744     -6.224699      3.056625
  C      -4.239297     -6.543034      2.114024
  C      -5.540274     -6.454958      2.881951
  N      -5.562679     -5.207360      3.660028
  Mo     -3.853005     -4.261751      4.039801
  N      -2.861256     -5.265445      5.452429
  C      -3.257312     -6.668636      5.463768
  C      -2.983139     -7.286277      4.084944
  H      -4.330396     -6.764099      5.696197
  H      -2.720528     -7.228438      6.242271
  H      -3.667142     -8.121657      3.880313
  H      -1.959436     -7.680758      4.016960
  H      -6.363570     -6.499371      2.156510
  H      -5.651471     -7.338278      3.538754
  H      -4.224519     -5.795486      1.312994
  H      -4.108606     -7.542678      1.662738
  H      -1.001074     -4.048328      1.705783
  H      -2.284060     -4.681395      0.674087
  H      -1.158224     -5.752792      3.270796
  H      -1.507300     -6.616038      1.755463
  C      -0.636188      2.759933      2.385180
  C      -2.032114      3.188462      1.949894
  C      -3.100805      2.949284      3.004702
  O      -3.168980      1.546536      3.375456
  C      -3.997824      0.785309      2.629985
  O      -4.730012      1.204279      1.761474
  N      -3.923392     -0.527776      3.033559
  C      -4.389589     -1.562225      2.131825
  C      -3.321029     -2.463900      1.463495
  C      -3.956718     -2.984471      0.121407
  C      -3.032986     -2.873232     -1.096143
  C      -2.562663     -1.428564     -1.345295
  C      -2.322980     -0.663112     -0.023379
  C      -2.055559     -1.636579      1.128490
  C     -10.601208     -0.390874      9.952058
  C     -10.385690     -1.682039      9.148274
  C      -8.936180     -1.860833      8.779041
  O      -8.796292     -3.143499      8.085398
  C      -7.707793     -3.271307      7.307313
  O      -6.803443     -2.397405      7.234560
  N      -7.741667     -4.472434      6.657616
  C      -6.659961     -4.970147      5.827656
  C      -6.874696     -4.833900      4.285732
  C      -8.036229     -5.774752      3.875797
  C      -8.682099     -5.393894      2.541192
  C      -9.403809     -4.034813      2.647256
  C      -8.797366     -3.171738      3.764819
  C      -7.286651     -3.389688      3.874255
  C      -2.706928      3.440125      6.978450
  C      -3.050696      1.965225      6.688503
  C      -1.805865      1.138059      6.386997
  O      -2.232516     -0.227571      6.133035
  C      -1.217624     -1.156361      6.087436
  O      -0.046656     -0.860171      6.032880
  N      -1.786238     -2.396654      6.134978
  C      -1.061117     -3.573931      5.694375
  C      -1.663062     -4.895457      6.254433
  C      -2.093801     -4.731520      7.731739
  C      -0.888002     -4.621187      8.666542
  C      -0.052570     -5.927652      8.673549
  C      -0.347827     -6.809597      7.448009
  C      -0.524589     -5.981250      6.169020
  H      -0.315043      3.302459      3.282242
  H       0.100723      2.955947      1.592596
  H      -0.604153      1.686787      2.612799
  H      -2.323182      2.668754      1.028536
  H      -2.045219      4.263987      1.715832
  H      -4.088101      3.272074      2.657095
  H      -2.862613      3.454835      3.948904
  H      -3.127602     -0.742159      3.643216
  H      -4.945875     -1.028814      1.356849
  H      -5.105084     -2.199999      2.665220
  H      -4.293513     -4.022671      0.263083
  H      -4.868839     -2.406273     -0.089007
  H      -3.554927     -3.260813     -1.982799
  H      -2.154300     -3.518978     -0.956490
  H      -1.634950     -1.458789     -1.937362
  H      -3.304575     -0.891297     -1.954305
  H      -3.200065     -0.039546      0.211589
  H      -1.474572      0.033173     -0.120469
  H      -1.238532     -2.310156      0.830710
  H      -1.698305     -1.106960      2.023642
  H     -10.294892      0.486234      9.378752
  H     -10.046960     -0.404518     10.892064
  H     -11.649294     -0.262053     10.212880
  H     -10.974118     -1.676234      8.220676
  H     -10.710248     -2.545312      9.744636
  H      -8.287780     -1.874342      9.685010
  H      -8.589872     -1.048545      8.105119
  H      -8.516575     -5.110292      6.908304
  H      -6.525376     -6.038470      6.061410
  H      -5.743479     -4.446228      6.136856
  H      -7.714804     -6.822551      3.897443
  H      -8.808120     -5.690112      4.656092
  H      -9.380066     -6.180393      2.221649
  H      -7.910774     -5.334837      1.759625
  H      -9.327479     -3.505443      1.686829
  H     -10.476224     -4.183687      2.836377
  H      -9.272555     -3.404987      4.727702
  H      -9.000931     -2.107943      3.574037
  H      -6.858241     -2.667700      4.574648
  H      -6.836292     -3.194555      2.890422
  H      -3.628465      4.030035      7.178298
  H      -2.190404      3.897055      6.123754
  H      -2.037388      3.545656      7.864454
  H      -3.574149      1.538264      7.558428
  H      -3.740175      1.896786      5.818030
  H      -1.099752      1.131761      7.235654
  H      -1.276501      1.514907      5.501523
  H      -2.699984     -2.418969      5.634978
  H      -0.012908     -3.467899      5.983911
  H      -1.106848     -3.617234      4.586298
  H      -2.740384     -3.846511      7.815355
  H      -2.705289     -5.606193      8.011287
  H      -0.264800     -3.770158      8.337826
  H      -1.221078     -4.370966      9.688602
  H      -0.259704     -6.507826      9.587426
  H       1.018124     -5.682003      8.701447
  H      -1.252587     -7.405662      7.639012
  H       0.462604     -7.540270      7.300204
  H      -0.691293     -6.645189      5.308869
  H       0.428174     -5.472132      5.962186
  N      -4.251240     -2.711205      4.988806
  N      -4.819879     -1.579427      5.580406
  H      -5.131686     -0.936270      4.831079
  H      -5.624474     -1.854398      6.225175
  H      -4.118291     -1.031532      6.121220
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.043866756533
  N      -3.008110     -3.632223      2.336905
  C      -2.020351     -4.520560      1.707312
  C      -1.880893     -5.845666      2.443365
  N      -3.158730     -6.229922      3.067102
  C      -4.247009     -6.563839      2.129326
  C      -5.548468     -6.474239      2.897973
  N      -5.567191     -5.220422      3.666369
  Mo     -3.857227     -4.261799      4.041493
  N      -2.850598     -5.250818      5.460049
  C      -3.236905     -6.657889      5.486677
  C      -2.970425     -7.283522      4.108506
  H      -4.307756     -6.757838      5.728474
  H      -2.691182     -7.209043      6.266653
  H      -3.650293     -8.126928      3.915589
  H      -1.942778     -7.669778      4.037509
  H      -6.375130     -6.525746      2.175245
  H      -5.659700     -7.350462      3.561261
  H      -4.238152     -5.821564      1.321071
  H      -4.114100     -7.566050      1.686721
  H      -1.014690     -4.059382      1.671542
  H      -2.310154     -4.707577      0.657990
  H      -1.152847     -5.752549      3.260662
  H      -1.515569     -6.629388      1.754622
  C      -0.535132      2.675654      2.404618
  C      -1.933468      3.177711      2.011466
  C      -2.991881      2.936530      3.077528
  O      -3.104039      1.514921      3.393272
  C      -3.977737      0.789152      2.641086
  O      -4.734161      1.242065      1.792303
  N      -3.911752     -0.531964      3.024272
  C      -4.407436     -1.566885      2.125736
  C      -3.346187     -2.473967      1.446069
  C      -4.000922     -2.993424      0.107184
  C      -3.091838     -2.885470     -1.125443
  C      -2.623010     -1.440738     -1.377076
  C      -2.365793     -0.677320     -0.053321
  C      -2.084057     -1.646722      1.098614
  C     -10.643589     -0.461340      9.926929
  C     -10.423359     -1.746959      9.155448
  C      -8.965095     -1.870486      8.732403
  O      -8.814551     -3.119977      8.053060
  C      -7.724755     -3.267391      7.277643
  O      -6.818777     -2.462916      7.193221
  N      -7.756654     -4.436240      6.644103
  C      -6.668245     -4.954884      5.830980
  C      -6.877064     -4.829150      4.288010
  C      -8.046629     -5.763598      3.889670
  C      -8.689838     -5.390133      2.551101
  C      -9.398192     -4.020994      2.644084
  C      -8.781095     -3.151085      3.752554
  C      -7.271711     -3.383461      3.862601
  C      -2.712292      3.433036      7.024118
  C      -3.071822      1.972504      6.722011
  C      -1.833840      1.164869      6.369801
  O      -2.244807     -0.214280      6.114067
  C      -1.227246     -1.146010      6.067716
  O      -0.068036     -0.858853      6.038398
  N      -1.788361     -2.382432      6.117243
  C      -1.055982     -3.557220      5.685479
  C      -1.651240     -4.870912      6.254364
  C      -2.077924     -4.693384      7.727369
  C      -0.869012     -4.566115      8.653582
  C      -0.025968     -5.862070      8.671562
  C      -0.322112     -6.756940      7.457730
  C      -0.507636     -5.945500      6.172177
  H      -0.171825      3.174024      3.323630
  H       0.193772      2.877047      1.606876
  H      -0.536717      1.584754      2.589353
  H      -2.266680      2.702163      1.070067
  H      -1.911581      4.269669      1.820510
  H      -3.978679      3.312630      2.762762
  H      -2.710547      3.401165      4.034228
  H      -3.121862     -0.764341      3.603402
  H      -4.973300     -1.024997      1.360348
  H      -5.122669     -2.204629      2.665152
  H      -4.339137     -4.029483      0.251024
  H      -4.916096     -2.411121     -0.090889
  H      -3.628581     -3.272386     -2.008994
  H      -2.207023     -3.535799     -0.999429
  H      -1.701475     -1.469733     -1.985441
  H      -3.376228     -0.899318     -1.975295
  H      -3.243023     -0.055730      0.193300
  H      -1.520914      0.020098     -0.161605
  H      -1.267175     -2.320013      0.796023
  H      -1.720162     -1.112999      1.989974
  H     -10.390453      0.441346      9.302621
  H     -10.012452     -0.426843     10.850397
  H     -11.706703     -0.389057     10.230093
  H     -11.069530     -1.769505      8.262510
  H     -10.703588     -2.622015      9.778475
  H      -8.303144     -1.872650      9.587848
  H      -8.644675     -1.076381      8.064314
  H      -8.529912     -5.029898      6.884053
  H      -6.544230     -6.022508      6.068681
  H      -5.746379     -4.435546      6.142058
  H      -7.734343     -6.816368      3.921780
  H      -8.817282     -5.664089      4.671683
  H      -9.396095     -6.173733      2.241189
  H      -7.917788     -5.347611      1.766357
  H      -9.318400     -3.502078      1.675952
  H     -10.473067     -4.157377      2.837387
  H      -9.258510     -3.369330      4.719984
  H      -8.973488     -2.086431      3.550843
  H      -6.834791     -2.658723      4.555754
  H      -6.818283     -3.202391      2.875700
  H      -3.613403      4.012689      7.271050
  H      -2.221703      3.915590      6.165448
  H      -2.022232      3.509406      7.878807
  H      -3.566455      1.523111      7.597430
  H      -3.781566      1.923883      5.880016
  H      -1.106735      1.161520      7.195461
  H      -1.333203      1.563362      5.476950
  H      -2.702312     -2.411507      5.620351
  H      -0.008280     -3.443112      5.973751
  H      -1.101426     -3.611753      4.581437
  H      -2.728959     -3.812428      7.803077
  H      -2.684516     -5.564990      8.017816
  H      -0.250937     -3.720502      8.315340
  H      -1.200533     -4.306726      9.668464
  H      -0.225989     -6.432609      9.590894
  H       1.045201     -5.609079      8.692020
  H      -1.225573     -7.355494      7.657292
  H       0.492110     -7.483229      7.313990
  H      -0.674075     -6.617806      5.320826
  H       0.441391     -5.431712      5.953725
  N      -4.258872     -2.708049      4.979127
  N      -4.828355     -1.572268      5.570387
  H      -5.143884     -0.928366      4.817880
  H      -5.633687     -1.844491      6.207688
  H      -4.124001     -1.024474      6.113295
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.046717871110
  N      -3.008190     -3.637662      2.335282
  C      -2.023360     -4.523852      1.694447
  C      -1.873265     -5.851651      2.422323
  N      -3.143832     -6.243423      3.052605
  C      -4.234392     -6.576174      2.118887
  C      -5.535427     -6.496686      2.899265
  N      -5.555703     -5.250281      3.679037
  Mo     -3.845456     -4.285188      4.040421
  N      -2.821533     -5.271661      5.452140
  C      -3.207562     -6.676940      5.472256
  C      -2.945879     -7.297173      4.090528
  H      -4.277400     -6.776454      5.716235
  H      -2.659306     -7.232692      6.248366
  H      -3.622361     -8.141883      3.898741
  H      -1.917835     -7.678485      4.012009
  H      -6.368952     -6.544686      2.180024
  H      -5.637324     -7.381360      3.559484
  H      -4.234909     -5.826595      1.312707
  H      -4.096036     -7.575254      1.668376
  H      -1.020365     -4.063130      1.652673
  H      -2.319599     -4.706818      0.647948
  H      -1.142416     -5.759177      3.236055
  H      -1.506548     -6.631094      1.728677
  C      -0.577130      2.724174      2.383200
  C      -1.988227      3.196369      2.025032
  C      -3.012641      2.931334      3.112702
  O      -3.092122      1.507399      3.421879
  C      -3.975110      0.781386      2.674371
  O      -4.752374      1.245279      1.833216
  N      -3.898777     -0.551557      3.043636
  C      -4.418818     -1.579775      2.138674
  C      -3.359480     -2.472801      1.450537
  C      -4.003021     -3.002165      0.112442
  C      -3.094146     -2.872968     -1.117251
  C      -2.655103     -1.420911     -1.370684
  C      -2.414493     -0.659473     -0.050313
  C      -2.117126     -1.626972      1.101715
  C     -10.740360     -0.280689      9.816682
  C     -10.459813     -1.589271      9.042869
  C      -8.992780     -1.745658      8.689672
  O      -8.820103     -3.068447      8.036709
  C      -7.713077     -3.271783      7.289654
  O      -6.821939     -2.416838      7.196325
  N      -7.734328     -4.466332      6.656685
  C      -6.646672     -4.985247      5.845491
  C      -6.862372     -4.860265      4.306185
  C      -8.033731     -5.796765      3.918996
  C      -8.690801     -5.424657      2.586897
  C      -9.398737     -4.055583      2.686107
  C      -8.768644     -3.183635      3.786233
  C      -7.257784     -3.416046      3.881846
  C      -2.679947      3.372317      7.113261
  C      -3.075150      1.946949      6.777102
  C      -1.854555      1.135107      6.421883
  O      -2.268271     -0.234530      6.137789
  C      -1.232002     -1.156861      6.089547
  O      -0.044317     -0.854488      6.085357
  N      -1.790271     -2.403507      6.110439
  C      -1.040344     -3.569182      5.678108
  C      -1.620582     -4.890652      6.239652
  C      -2.033728     -4.720719      7.715525
  C      -0.815347     -4.591367      8.627765
  C       0.037393     -5.882182      8.632134
  C      -0.267871     -6.776250      7.420939
  C      -0.472764     -5.960215      6.141312
  H      -0.208959      3.225278      3.296794
  H       0.127937      2.943893      1.571919
  H      -0.549923      1.637946      2.563527
  H      -2.331709      2.719429      1.088275
  H      -1.991597      4.283890      1.838289
  H      -4.011447      3.287271      2.822755
  H      -2.717898      3.397842      4.064317
  H      -3.095255     -0.792369      3.612669
  H      -4.994880     -1.033587      1.381397
  H      -5.126528     -2.222791      2.675131
  H      -4.316035     -4.047217      0.257809
  H      -4.930871     -2.440671     -0.086679
  H      -3.616939     -3.270592     -1.999897
  H      -2.201241     -3.503625     -0.987512
  H      -1.736760     -1.427137     -1.976979
  H      -3.415147     -0.895322     -1.968147
  H      -3.298042     -0.056071      0.194217
  H      -1.583938      0.049143     -0.160825
  H      -1.292566     -2.281933      0.796748
  H      -1.763202     -1.092321      1.993322
  H     -10.456333      0.596994      9.239840
  H     -10.180300     -0.253014     10.765967
  H     -11.806739     -0.171122     10.055198
  H     -11.064754     -1.612961      8.119243
  H     -10.755489     -2.456501      9.638086
  H      -8.352528     -1.719013      9.592405
  H      -8.659444     -0.963696      8.005811
  H      -8.503679     -5.050411      6.889621
  H      -6.520386     -6.052086      6.086051
  H      -5.728833     -4.466685      6.150165
  H      -7.720039     -6.849778      3.948335
  H      -8.797763     -5.698615      4.708492
  H      -9.400027     -6.209290      2.285222
  H      -7.927003     -5.382371      1.793021
  H      -9.330370     -3.537396      1.716210
  H     -10.471573     -4.192731      2.891958
  H      -9.237444     -3.400304      4.758907
  H      -8.961878     -2.118878      3.585079
  H      -6.812653     -2.688966      4.570345
  H      -6.811137     -3.237437      2.890917
  H      -3.555259      3.966296      7.362224
  H      -2.164474      3.859944      6.268446
  H      -2.007556      3.401212      7.965937
  H      -3.587069      1.484163      7.638138
  H      -3.773341      1.935986      5.938624
  H      -1.144755      1.106744      7.258081
  H      -1.333864      1.540768      5.538754
  H      -2.702068     -2.439314      5.613205
  H       0.007508     -3.445435      5.975867
  H      -1.079088     -3.624612      4.572749
  H      -2.686567     -3.841925      7.799642
  H      -2.633518     -5.595173      8.009711
  H      -0.207686     -3.741319      8.286774
  H      -1.136996     -4.338176      9.645840
  H      -0.145564     -6.455197      9.553613
  H       1.107822     -5.622961      8.638479
  H      -1.166007     -7.381480      7.629667
  H       0.549121     -7.498047      7.265604
  H      -0.645262     -6.630061      5.288577
  H       0.472537     -5.440879      5.915016
  N      -4.263733     -2.739201      4.972955
  N      -4.849108     -1.602683      5.567926
  H      -5.171442     -0.953871      4.817485
  H      -5.658769     -1.885308      6.203457
  H      -4.148872     -1.049270      6.117763
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.045212926258
  N      -3.000266     -3.626600      2.350067
  C      -2.023581     -4.518563      1.715857
  C      -1.889706     -5.844316      2.438543
  N      -3.162695     -6.228045      3.057147
  C      -4.244787     -6.557455      2.120494
  C      -5.543210     -6.469557      2.892543
  N      -5.563072     -5.221053      3.669166
  Mo     -3.857522     -4.264088      4.039761
  N      -2.852263     -5.253295      5.454198
  C      -3.249753     -6.658998      5.467346
  C      -2.980253     -7.281375      4.089815
  H      -4.321893     -6.751510      5.702031
  H      -2.712607     -7.219643      6.244757
  H      -3.658433     -8.120804      3.890275
  H      -1.957061     -7.667852      4.018840
  H      -6.369309     -6.516440      2.171597
  H      -5.651272     -7.352416      3.550416
  H      -4.237734     -5.813826      1.316725
  H      -4.108468     -7.558027      1.673007
  H      -1.021333     -4.065707      1.679620
  H      -2.316194     -4.699441      0.670855
  H      -1.165655     -5.755637      3.254945
  H      -1.524913     -6.626562      1.747062
  C      -0.568551      2.746096      2.337999
  C      -1.968055      3.175406      1.929790
  C      -3.015142      2.943643      3.005693
  O      -3.081475      1.544037      3.382133
  C      -3.929279      0.794459      2.642210
  O      -4.661790      1.229033      1.775157
  N      -3.875033     -0.523255      3.037766
  C      -4.378319     -1.545604      2.129569
  C      -3.324965     -2.462045      1.458624
  C      -3.974838     -2.983982      0.123730
  C      -3.064124     -2.878924     -1.101898
  C      -2.589636     -1.436789     -1.358162
  C      -2.327442     -0.670760     -0.041309
  C      -2.056937     -1.644496      1.112078
  C     -10.610764     -0.454348     10.002195
  C     -10.408985     -1.720102      9.188681
  C      -8.957703     -1.866112      8.782755
  O      -8.826537     -3.116121      8.072767
  C      -7.728060     -3.246078      7.303573
  O      -6.822579     -2.370704      7.243425
  N      -7.757833     -4.448362      6.645903
  C      -6.675093     -4.951525      5.823594
  C      -6.881646     -4.830308      4.279517
  C      -8.046054     -5.771134      3.876504
  C      -8.691559     -5.400953      2.538941
  C      -9.407656     -4.037587      2.631478
  C      -8.794322     -3.163952      3.736718
  C      -7.284410     -3.389310      3.849255
  C      -2.740450      3.450998      7.009528
  C      -3.091224      1.986801      6.691987
  C      -1.845969      1.151446      6.410998
  O      -2.268594     -0.211339      6.140591
  C      -1.230679     -1.141077      6.121567
  O      -0.011980     -0.836661      6.135638
  N      -1.801834     -2.389917      6.123610
  C      -1.054962     -3.561174      5.708051
  C      -1.653861     -4.885645      6.260352
  C      -2.084839     -4.728084      7.737104
  C      -0.876946     -4.613397      8.670823
  C      -0.030359     -5.910518      8.671121
  C      -0.324899     -6.792420      7.447520
  C      -0.510855     -5.964083      6.172145
  H      -0.233178      3.288136      3.226248
  H       0.153854      2.940183      1.533324
  H      -0.533871      1.677866      2.566386
  H      -2.277695      2.654602      1.017470
  H      -1.981312      4.246979      1.692798
  H      -4.007166      3.265621      2.676803
  H      -2.757327      3.454029      3.941577
  H      -3.075329     -0.760351      3.649974
  H      -4.928564     -0.995925      1.356784
  H      -5.107515     -2.179256      2.656072
  H      -4.311549     -4.021166      0.271313
  H      -4.887935     -2.405689     -0.078908
  H      -3.595748     -3.266452     -1.982800
  H      -2.188282     -3.528365     -0.969136
  H      -1.671703     -1.471857     -1.962004
  H      -3.336780     -0.896419     -1.957776
  H      -3.194750     -0.037401      0.200412
  H      -1.473406      0.016047     -0.150856
  H      -1.246687     -2.323063      0.809621
  H      -1.689795     -1.114505      2.003897
  H     -10.321745      0.443705      9.428967
  H     -10.019975     -0.476083     10.921215
  H     -11.665764     -0.356233     10.288086
  H     -11.030201     -1.704925      8.279470
  H     -10.721055     -2.601136      9.785023
  H      -8.292575     -1.900469      9.657874
  H      -8.617371     -1.043370      8.120248
  H      -8.541613     -5.085562      6.884816
  H      -6.543244     -6.017229      6.066823
  H      -5.761871     -4.430112      6.132010
  H      -7.727066     -6.819701      3.907515
  H      -8.819503     -5.678974      4.655103
  H      -9.393496     -6.188114      2.229265
  H      -7.921657     -5.353543      1.754749
  H      -9.332657     -3.519512      1.664616
  H     -10.480462     -4.180293      2.826057
  H      -9.272026     -3.381818      4.702435
  H      -8.990982     -2.101264      3.532592
  H      -6.851822     -2.659676      4.541119
  H      -6.829745     -3.208771      2.864106
  H      -3.657414      4.051905      7.192168
  H      -2.198591      3.911645      6.172209
  H      -2.092932      3.533251      7.913499
  H      -3.637702      1.552552      7.545430
  H      -3.762349      1.937654      5.805021
  H      -1.154531      1.139454      7.274327
  H      -1.298553      1.524893      5.532433
  H      -2.711739     -2.413955      5.617170
  H      -0.011532     -3.444287      6.027506
  H      -1.072491     -3.620779      4.598332
  H      -2.734552     -3.847089      7.822821
  H      -2.693907     -5.605329      8.014999
  H      -0.259255     -3.756459      8.347088
  H      -1.211214     -4.371656      9.693396
  H      -0.227015     -6.492660      9.584430
  H       1.039262     -5.655718      8.693175
  H      -1.226367     -7.394397      7.640355
  H       0.489653     -7.517090      7.296553
  H      -0.677900     -6.626756      5.313363
  H       0.439603     -5.449972      5.962102
  N      -4.280742     -2.711587      4.962151
  N      -4.858776     -1.575680      5.551823
  H      -5.179632     -0.932801      4.802319
  H      -5.665759     -1.849754      6.194738
  H      -4.160287     -1.018066      6.095864
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.048330826848
  N      -3.016221     -3.627171      2.336843
  C      -2.042786     -4.520356      1.694479
  C      -1.890291     -5.839259      2.436200
  N      -3.160676     -6.226543      3.071100
  C      -4.251188     -6.572603      2.144625
  C      -5.544618     -6.491610      2.925979
  N      -5.561979     -5.240095      3.693286
  Mo     -3.854935     -4.263321      4.041876
  N      -2.826436     -5.239857      5.456215
  C      -3.223331     -6.644891      5.488010
  C      -2.960308     -7.274981      4.113010
  H      -4.294673     -6.736795      5.730558
  H      -2.679736     -7.197062      6.268043
  H      -3.633374     -8.124465      3.925272
  H      -1.930329     -7.650870      4.038479
  H      -6.377250     -6.545063      2.212620
  H      -5.645168     -7.368967      3.589522
  H      -4.257362     -5.832955      1.335008
  H      -4.112062     -7.574944      1.705142
  H      -1.038353     -4.060375      1.636392
  H      -2.353133     -4.713735      0.652756
  H      -1.157084     -5.736721      3.246629
  H      -1.527256     -6.625352      1.749051
  C      -0.584758      2.719814      2.403693
  C      -1.983153      3.203076      2.015163
  C      -3.033994      2.941605      3.081757
  O      -3.117996      1.524276      3.400552
  C      -3.969178      0.795274      2.642344
  O      -4.709813      1.246670      1.792230
  N      -3.911929     -0.522770      3.022514
  C      -4.400523     -1.547086      2.118695
  C      -3.350483     -2.469318      1.445024
  C      -4.023867     -2.985625      0.115373
  C      -3.129746     -2.883225     -1.125877
  C      -2.647748     -1.442150     -1.380783
  C      -2.356583     -0.681443     -0.060737
  C      -2.079595     -1.657470      1.087453
  C     -10.700923     -0.366453      9.853271
  C     -10.469540     -1.656932      9.076441
  C      -9.012129     -1.807387      8.696401
  O      -8.859139     -3.091976      8.030447
  C      -7.748422     -3.228007      7.284122
  O      -6.839944     -2.375341      7.219172
  N      -7.763982     -4.432593      6.656176
  C      -6.670867     -4.943387      5.846712
  C      -6.877644     -4.845902      4.298889
  C      -8.035035     -5.801240      3.909174
  C      -8.684405     -5.454699      2.566162
  C      -9.408767     -4.093608      2.639079
  C      -8.798171     -3.196982      3.729837
  C      -7.287382     -3.414033      3.843809
  C      -2.643056      3.380311      7.130539
  C      -3.018622      1.936830      6.799631
  C      -1.808961      1.141303      6.402781
  O      -2.225211     -0.227770      6.148328
  C      -1.210237     -1.151491      6.101213
  O      -0.049247     -0.857003      6.102035
  N      -1.768499     -2.389850      6.102699
  C      -1.024260     -3.558880      5.686008
  C      -1.620957     -4.873667      6.246734
  C      -2.037428     -4.708896      7.725457
  C      -0.823050     -4.588686      8.647109
  C       0.027970     -5.881310      8.642545
  C      -0.278472     -6.768932      7.425319
  C      -0.478978     -5.949734      6.146239
  H      -0.231950      3.210891      3.325535
  H       0.141056      2.941288      1.607673
  H      -0.572664      1.630470      2.574724
  H      -2.308763      2.729192      1.075292
  H      -1.975702      4.291670      1.830205
  H      -4.024614      3.296391      2.767280
  H      -2.763394      3.409839      4.038140
  H      -3.127816     -0.759041      3.628244
  H      -4.946705     -0.999111      1.345271
  H      -5.128087     -2.173670      2.651429
  H      -4.364798     -4.020201      0.261988
  H      -4.938212     -2.400583     -0.070758
  H      -3.680257     -3.263110     -2.004050
  H      -2.251107     -3.542583     -1.009926
  H      -1.738606     -1.483596     -2.004720
  H      -3.404605     -0.890589     -1.964716
  H      -3.216935     -0.039304      0.196864
  H      -1.497457     -0.000648     -0.179225
  H      -1.273806     -2.341660      0.777904
  H      -1.703187     -1.128425      1.976773
  H     -10.409672      0.512640      9.255130
  H     -10.125919     -0.350533     10.788284
  H     -11.755363     -0.250873     10.114427
  H     -11.079390     -1.669876      8.166060
  H     -10.776076     -2.523046      9.680170
  H      -8.351657     -1.796059      9.588426
  H      -8.680620     -1.004411      8.004966
  H      -8.552977     -5.055337      6.886861
  H      -6.532866     -6.007225      6.101312
  H      -5.756624     -4.409772      6.152222
  H      -7.706468     -6.848218      3.953132
  H      -8.808359     -5.705523      4.688075
  H      -9.381814     -6.250933      2.269335
  H      -7.915731     -5.414978      1.779682
  H      -9.340041     -3.591311      1.662127
  H     -10.480446     -4.239452      2.839167
  H      -9.273329     -3.398869      4.700979
  H      -8.999673     -2.138319      3.506724
  H      -6.855712     -2.672427      4.520452
  H      -6.838338     -3.248830      2.853103
  H      -3.528155      3.950473      7.413843
  H      -2.169277      3.891117      6.282311
  H      -1.940354      3.424618      7.964458
  H      -3.499361      1.460527      7.665346
  H      -3.737295      1.920867      5.975326
  H      -1.060489      1.126308      7.190203
  H      -1.346204      1.556524      5.504468
  H      -2.677987     -2.406953      5.608435
  H       0.014419     -3.438370      5.999875
  H      -1.042501     -3.618503      4.582685
  H      -2.687764     -3.828123      7.813087
  H      -2.642813     -5.583474      8.013101
  H      -0.210707     -3.733445      8.317412
  H      -1.150812     -4.345149      9.669192
  H      -0.156259     -6.461021      9.560242
  H       1.097133     -5.621563      8.650479
  H      -1.178307     -7.369954      7.630401
  H       0.534976     -7.493430      7.268652
  H      -0.657549     -6.617406      5.293700
  H       0.467408     -5.436112      5.917531
  N      -4.270809     -2.704671      4.965213
  N      -4.824329     -1.570076      5.564569
  H      -5.149590     -0.924627      4.820881
  H      -5.624130     -1.832929      6.217063
  H      -4.109801     -1.024629      6.093487
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.048655551723
  N      -3.019431     -3.627730      2.341866
  C      -2.050949     -4.519916      1.682519
  C      -1.886188     -5.842949      2.414042
  N      -3.149230     -6.235127      3.060698
  C      -4.245704     -6.579052      2.137119
  C      -5.538905     -6.503830      2.927350
  N      -5.554633     -5.256170      3.707026
  Mo     -3.847262     -4.280197      4.050044
  N      -2.801442     -5.256787      5.456517
  C      -3.191018     -6.663275      5.481871
  C      -2.936498     -7.285858      4.100263
  H      -4.259898     -6.759946      5.731486
  H      -2.639639     -7.219136      6.255553
  H      -3.606679     -8.137249      3.915138
  H      -1.905144     -7.657632      4.014449
  H      -6.377054     -6.553307      2.215386
  H      -5.633917     -7.388658      3.586885
  H      -4.259963     -5.832229      1.330004
  H      -4.103411     -7.578211      1.688578
  H      -1.047993     -4.061256      1.615555
  H      -2.371860     -4.708223      0.642625
  H      -1.146135     -5.743943      3.218859
  H      -1.526226     -6.624022      1.718772
  C      -0.527834      2.694712      2.363198
  C      -1.935862      3.191525      2.020940
  C      -2.956332      2.938118      3.118433
  O      -3.054252      1.514070      3.425871
  C      -3.947324      0.797851      2.681559
  O      -4.712478      1.266007      1.840023
  N      -3.884799     -0.533218      3.047521
  C      -4.416664     -1.552378      2.142886
  C      -3.372333     -2.466088      1.454663
  C      -4.034497     -3.004672      0.131554
  C      -3.137482     -2.888213     -1.105619
  C      -2.692580     -1.442888     -1.377167
  C      -2.426164     -0.673360     -0.070313
  C      -2.127258     -1.631656      1.084816
  C     -10.776846     -0.289114      9.762100
  C     -10.504932     -1.605706      9.016191
  C      -9.037239     -1.748366      8.648159
  O      -8.859971     -3.051908      8.005592
  C      -7.740062     -3.254869      7.280262
  O      -6.839929     -2.427822      7.197969
  N      -7.754702     -4.435224      6.660657
  C      -6.660979     -4.959415      5.861376
  C      -6.866079     -4.853150      4.318763
  C      -8.038791     -5.791462      3.938332
  C      -8.697748     -5.429264      2.604834
  C      -9.401919     -4.058208      2.692572
  C      -8.764680     -3.174922      3.778542
  C      -7.254861     -3.414049      3.874886
  C      -2.752298      3.394507      7.138284
  C      -3.111836      1.951656      6.786718
  C      -1.854267      1.142712      6.463127
  O      -2.253892     -0.235953      6.184032
  C      -1.218675     -1.157519      6.148455
  O      -0.043501     -0.858602      6.192350
  N      -1.774246     -2.402534      6.116085
  C      -1.011920     -3.562480      5.691927
  C      -1.591869     -4.890465      6.239393
  C      -1.985369     -4.740139      7.724100
  C      -0.756313     -4.622177      8.623366
  C       0.103287     -5.910882      8.594730
  C      -0.221348     -6.792299      7.379009
  C      -0.447518     -5.962594      6.110538
  H      -0.145106      3.181407      3.276978
  H       0.175707      2.910780      1.548612
  H      -0.516839      1.606388      2.533238
  H      -2.294982      2.724244      1.086765
  H      -1.923259      4.281428      1.839488
  H      -3.953111      3.309814      2.838278
  H      -2.646322      3.399695      4.067551
  H      -3.091476     -0.785461      3.619345
  H      -4.977176     -0.994521      1.384081
  H      -5.138952     -2.183840      2.675481
  H      -4.347740     -4.048261      0.288643
  H      -4.962958     -2.444866     -0.061000
  H      -3.669053     -3.290732     -1.977172
  H      -2.248233     -3.518819     -0.978511
  H      -1.784543     -1.458933     -1.997376
  H      -3.456936     -0.919494     -1.965233
  H      -3.297043     -0.057001      0.179510
  H      -1.587825      0.023294     -0.199221
  H      -1.310244     -2.291195      0.778050
  H      -1.765117     -1.092333      1.966219
  H     -10.502269      0.584392      9.155707
  H     -10.198915     -0.237290     10.704222
  H     -11.846379     -0.189895     10.013024
  H     -11.125000     -1.652246      8.099341
  H     -10.791406     -2.469312      9.637494
  H      -8.395511     -1.714025      9.533447
  H      -8.710161     -0.974295      7.962817
  H      -8.535412     -5.003952      6.875694
  H      -6.533863     -6.023204      6.112122
  H      -5.744852     -4.434791      6.167992
  H      -7.725386     -6.843261      3.974702
  H      -8.802935     -5.689095      4.726508
  H      -9.410035     -6.214643      2.313094
  H      -7.936698     -5.396711      1.808272
  H      -9.338454     -3.551901      1.716778
  H     -10.473543     -4.191173      2.906222
  H      -9.233300     -3.374809      4.754430
  H      -8.952401     -2.112489      3.562853
  H      -6.804669     -2.680153      4.552371
  H      -6.807617     -3.250857      2.881597
  H      -3.661112      3.983737      7.356817
  H      -2.216210      3.881394      6.303606
  H      -2.098977      3.443950      8.028805
  H      -3.646090      1.490596      7.639532
  H      -3.793093      1.925730      5.913581
  H      -1.146102      1.138463      7.320307
  H      -1.321248      1.537568      5.575542
  H      -2.682671     -2.423742      5.617542
  H       0.026723     -3.429843      6.012328
  H      -1.025339     -3.620407      4.585139
  H      -2.636641     -3.861000      7.827712
  H      -2.581357     -5.618232      8.015783
  H      -0.157267     -3.762499      8.289801
  H      -1.066804     -4.387866      9.650829
  H      -0.057909     -6.496234      9.513353
  H       1.171363     -5.646830      8.582262
  H      -1.115151     -7.398946      7.596080
  H       0.593060     -7.512778      7.202713
  H      -0.637704     -6.624018      5.254053
  H       0.494049     -5.443689      5.871251
  N      -4.277960     -2.731870      4.972848
  N      -4.852766     -1.600649      5.576100
  H      -5.179756     -0.949821      4.834765
  H      -5.659206     -1.876695      6.214220
  H      -4.150790     -1.051867      6.120643
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.051455065478
  N      -3.015631     -3.632247      2.342510
  C      -2.054446     -4.529288      1.683361
  C      -1.888066     -5.846374      2.420047
  N      -3.149372     -6.238075      3.063714
  C      -4.240720     -6.586921      2.141062
  C      -5.531440     -6.512801      2.930488
  N      -5.547989     -5.266482      3.709879
  Mo     -3.845616     -4.282281      4.046998
  N      -2.800863     -5.251292      5.454466
  C      -3.199939     -6.656433      5.481558
  C      -2.938574     -7.284123      4.104597
  H      -4.270805     -6.745845      5.723648
  H      -2.657683     -7.213981      6.259521
  H      -3.604470     -8.137892      3.918549
  H      -1.907679     -7.652208      4.023871
  H      -6.368507     -6.563158      2.220055
  H      -5.625163     -7.398826      3.588526
  H      -4.256169     -5.843271      1.333339
  H      -4.095504     -7.587143      1.695738
  H      -1.052690     -4.072868      1.607053
  H      -2.382740     -4.724507      0.648927
  H      -1.151243     -5.739390      3.225132
  H      -1.524657     -6.631321      1.731023
  C      -0.534773      2.717231      2.383377
  C      -1.940344      3.199726      2.033328
  C      -2.962205      2.936285      3.125060
  O      -3.042608      1.516545      3.439234
  C      -3.919985      0.798376      2.686522
  O      -4.677745      1.271365      1.843112
  N      -3.868499     -0.533527      3.049293
  C      -4.400289     -1.545026      2.139096
  C      -3.362610     -2.466831      1.454453
  C      -4.043695     -2.995977      0.135343
  C      -3.172034     -2.865087     -1.122664
  C      -2.729395     -1.414735     -1.381476
  C      -2.416250     -0.662668     -0.061887
  C      -2.107942     -1.646442      1.077366
  C     -10.730674     -0.267532      9.796922
  C     -10.496010     -1.568199      9.029647
  C      -9.040119     -1.724593      8.648742
  O      -8.886483     -3.014207      7.986031
  C      -7.762303     -3.202965      7.263684
  O      -6.857630     -2.364413      7.207614
  N      -7.766252     -4.424332      6.645971
  C      -6.665221     -4.950475      5.856590
  C      -6.865344     -4.864266      4.308977
  C      -8.026847     -5.818763      3.929791
  C      -8.684196     -5.477014      2.589326
  C      -9.403158     -4.112793      2.658940
  C      -8.777428     -3.209385      3.735400
  C      -7.266722     -3.434713      3.841991
  C      -2.742064      3.381155      7.144060
  C      -3.100138      1.933617      6.803257
  C      -1.862225      1.137228      6.448287
  O      -2.261023     -0.237136      6.177692
  C      -1.216445     -1.154683      6.158300
  O      -0.025498     -0.849205      6.219285
  N      -1.772139     -2.403432      6.105769
  C      -1.005324     -3.563436      5.698727
  C      -1.592581     -4.889352      6.243257
  C      -1.993774     -4.740964      7.726510
  C      -0.769577     -4.620600      8.634228
  C       0.096492     -5.904342      8.604138
  C      -0.224846     -6.788163      7.390824
  C      -0.449622     -5.963192      6.120743
  H      -0.164596      3.201983      3.300199
  H       0.171411      2.945640      1.574072
  H      -0.515132      1.630919      2.548292
  H      -2.289418      2.730569      1.099575
  H      -1.935636      4.286179      1.851235
  H      -3.959799      3.290448      2.837052
  H      -2.666496      3.404223      4.074186
  H      -3.079092     -0.791444      3.640258
  H      -4.950924     -0.982023      1.375883
  H      -5.131589     -2.171393      2.666230
  H      -4.351654     -4.041995      0.289921
  H      -4.979930     -2.436674     -0.035557
  H      -3.724981     -3.252248     -1.993026
  H      -2.279399     -3.504911     -1.023626
  H      -1.837273     -1.431838     -2.031413
  H      -3.512569     -0.874218     -1.941650
  H      -3.271005     -0.023534      0.216097
  H      -1.561968      0.016996     -0.196791
  H      -1.303122     -2.321003      0.743925
  H      -1.717328     -1.123369      1.967358
  H     -10.443411      0.612484      9.195698
  H     -10.147023     -0.242287     10.732938
  H     -11.793695     -0.165684     10.063854
  H     -11.106759     -1.589374      8.113020
  H     -10.805221     -2.428805      9.644832
  H      -8.391867     -1.712563      9.536484
  H      -8.700840     -0.937068      7.962203
  H      -8.548820     -5.034211      6.867770
  H      -6.531807     -6.010777      6.122995
  H      -5.753135     -4.421106      6.162411
  H      -7.700693     -6.866497      3.976509
  H      -8.796542     -5.718988      4.712592
  H      -9.387104     -6.272620      2.302631
  H      -7.921337     -5.444708      1.795690
  H      -9.344139     -3.617831      1.677187
  H     -10.473229     -4.254375      2.872322
  H      -9.248935     -3.398779      4.711771
  H      -8.972785     -2.151271      3.503641
  H      -6.825781     -2.686769      4.510283
  H      -6.818059     -3.281589      2.847464
  H      -3.638544      3.957301      7.394361
  H      -2.246528      3.884254      6.301309
  H      -2.059633      3.430551      8.000246
  H      -3.603284      1.458820      7.659736
  H      -3.801846      1.907398      5.957797
  H      -1.136480      1.130649      7.272398
  H      -1.365889      1.540728      5.553855
  H      -2.675720     -2.423217      5.604762
  H       0.029630     -3.431193      6.038327
  H      -1.002415     -3.626226      4.592173
  H      -2.646822     -3.863720      7.827265
  H      -2.591348     -5.620364      8.014333
  H      -0.171269     -3.753846      8.309502
  H      -1.088197     -4.394535      9.662987
  H      -0.060119     -6.489248      9.522719
  H       1.163079     -5.634696      8.589582
  H      -1.118181     -7.395144      7.607569
  H       0.590306     -7.507840      7.218751
  H      -0.641079     -6.626830      5.268634
  H       0.493308     -5.447483      5.879783
  N      -4.285900     -2.730768      4.957634
  N      -4.858830     -1.597439      5.559744
  H      -5.195312     -0.948607      4.817414
  H      -5.661738     -1.873140      6.210288
  H      -4.152528     -1.040053      6.096738
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.049822731882
  N      -3.024203     -3.610750      2.342830
  C      -2.068937     -4.511122      1.682696
  C      -1.898851     -5.822844      2.428547
  N      -3.160248     -6.214308      3.076564
  C      -4.256922     -6.573299      2.162469
  C      -5.542818     -6.497356      2.957100
  N      -5.555629     -5.245330      3.723026
  Mo     -3.853350     -4.255652      4.048091
  N      -2.802229     -5.217881      5.456995
  C      -3.206523     -6.622633      5.494193
  C      -2.945084     -7.256775      4.121116
  H      -4.277947     -6.708488      5.736333
  H      -2.665102     -7.175865      6.274969
  H      -3.608909     -8.114287      3.939627
  H      -1.912458     -7.620854      4.041637
  H      -6.382417     -6.554534      2.253101
  H      -5.633279     -7.374585      3.621541
  H      -4.279425     -5.837788      1.349964
  H      -4.113370     -7.576011      1.725754
  H      -1.067220     -4.053815      1.595621
  H      -2.405472     -4.713037      0.651993
  H      -1.160414     -5.707911      3.231629
  H      -1.535779     -6.610787      1.743366
  C      -0.501083      2.651269      2.356938
  C      -1.896081      3.173283      2.003690
  C      -2.930312      2.937726      3.094218
  O      -3.041380      1.523984      3.417035
  C      -3.915460      0.814371      2.663598
  O      -4.646770      1.281564      1.815289
  N      -3.878908     -0.505340      3.031971
  C      -4.394464     -1.514324      2.123353
  C      -3.367321     -2.460345      1.445476
  C      -4.075825     -2.993795      0.140565
  C      -3.211927     -2.909984     -1.120673
  C      -2.726710     -1.477435     -1.404011
  C      -2.382153     -0.704382     -0.105201
  C      -2.095449     -1.666784      1.047735
  C     -10.777989     -0.404001      9.802721
  C     -10.527305     -1.707433      9.047168
  C      -9.060147     -1.842874      8.677499
  O      -8.889994     -3.123247      8.021871
  C      -7.760146     -3.252105      7.303077
  O      -6.858622     -2.355670      7.236126
  N      -7.772220     -4.420311      6.671550
  C      -6.683192     -4.918643      5.857203
  C      -6.877814     -4.830307      4.308026
  C      -8.040718     -5.780424      3.920199
  C      -8.691020     -5.434397      2.578281
  C      -9.405604     -4.068732      2.645638
  C      -8.780257     -3.166431      3.721820
  C      -7.271539     -3.401135      3.835687
  C      -2.710527      3.396701      7.163144
  C      -3.065324      1.947663      6.815000
  C      -1.830002      1.147895      6.461001
  O      -2.235532     -0.222835      6.203198
  C      -1.207859     -1.141583      6.180911
  O      -0.025137     -0.843090      6.270562
  N      -1.764886     -2.383191      6.106233
  C      -0.997384     -3.541635      5.704958
  C      -1.591342     -4.864376      6.245943
  C      -1.995138     -4.722712      7.731943
  C      -0.774394     -4.604733      8.646720
  C       0.095640     -5.884945      8.607865
  C      -0.223264     -6.764165      7.387813
  C      -0.448274     -5.936293      6.118474
  H      -0.117511      3.124722      3.273926
  H       0.214169      2.861784      1.549207
  H      -0.512630      1.561568      2.517374
  H      -2.255847      2.710450      1.072081
  H      -1.862842      4.262439      1.821997
  H      -3.919871      3.315190      2.802136
  H      -2.627476      3.400673      4.043461
  H      -3.100592     -0.762428      3.641399
  H      -4.924567     -0.948682      1.350271
  H      -5.139937     -2.126682      2.650767
  H      -4.413047     -4.025417      0.308582
  H      -4.994577     -2.413981     -0.031198
  H      -3.785758     -3.296503     -1.979996
  H      -2.334720     -3.571261     -1.018144
  H      -1.839968     -1.531913     -2.058279
  H      -3.499141     -0.928313     -1.965485
  H      -3.218454     -0.036669      0.165166
  H      -1.507611     -0.048540     -0.258209
  H      -1.301821     -2.358160      0.729802
  H      -1.698412     -1.130795      1.920791
  H     -10.488490      0.465237      9.202344
  H     -10.213805     -0.372704     10.738770
  H     -11.835765     -0.288888     10.049891
  H     -11.136872     -1.739809      8.132650
  H     -10.825571     -2.571415      9.659810
  H      -8.395788     -1.819388      9.564986
  H      -8.738083     -1.036590      7.985200
  H      -8.574643     -5.017736      6.877524
  H      -6.541756     -5.980341      6.114531
  H      -5.774513     -4.381105      6.166085
  H      -7.716264     -6.827204      3.964969
  H      -8.814037     -5.682781      4.698436
  H      -9.395500     -6.226681      2.288265
  H      -7.925193     -5.404519      1.788845
  H      -9.343168     -3.576123      1.664133
  H     -10.476294     -4.206844      2.857225
  H      -9.257051     -3.348985      4.695633
  H      -8.968295     -2.108835      3.484989
  H      -6.829227     -2.655759      4.501363
  H      -6.819483     -3.253527      2.844009
  H      -3.616632      3.972884      7.407696
  H      -2.204958      3.898950      6.325960
  H      -2.034829      3.448149      8.034260
  H      -3.574616      1.473499      7.668964
  H      -3.762125      1.925932      5.958981
  H      -1.096232      1.145453      7.275578
  H      -1.342879      1.547300      5.562937
  H      -2.665396     -2.387709      5.605026
  H       0.029401     -3.407059      6.056514
  H      -0.978605     -3.603591      4.599202
  H      -2.649283     -3.846411      7.836288
  H      -2.594112     -5.604702      8.014530
  H      -0.175980     -3.731703      8.331958
  H      -1.098855     -4.388701      9.677745
  H      -0.058766     -6.476941      9.523500
  H       1.160833     -5.608468      8.593897
  H      -1.116334     -7.373429      7.601297
  H       0.592312     -7.481933      7.213192
  H      -0.641308     -6.598057      5.265697
  H       0.492785     -5.418784      5.875234
  N      -4.293542     -2.695683      4.954327
  N      -4.846021     -1.562315      5.560191
  H      -5.174638     -0.915044      4.822237
  H      -5.648285     -1.819745      6.211281
  H      -4.133611     -1.015071      6.089772
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.052823272531
  N      -3.028934     -3.616630      2.342944
  C      -2.078812     -4.517205      1.670668
  C      -1.896237     -5.829052      2.415737
  N      -3.151997     -6.225506      3.074239
  C      -4.250555     -6.589847      2.164033
  C      -5.534717     -6.521985      2.965967
  N      -5.549837     -5.271732      3.735040
  Mo     -3.848696     -4.271572      4.051736
  N      -2.781192     -5.230169      5.456862
  C      -3.181280     -6.635477      5.493856
  C      -2.925525     -7.267457      4.118491
  H      -4.251117     -6.723847      5.741191
  H      -2.634102     -7.188695      6.271732
  H      -3.585953     -8.128145      3.940693
  H      -1.890765     -7.626270      4.032018
  H      -6.378589     -6.580436      2.265093
  H      -5.617689     -7.402470      3.630459
  H      -4.281961     -5.851463      1.351526
  H      -4.101149     -7.591323      1.725143
  H      -1.078302     -4.059440      1.571611
  H      -2.426978     -4.719439      0.642988
  H      -1.152363     -5.711521      3.213941
  H      -1.534277     -6.615090      1.727483
  C      -0.530125      2.680312      2.375584
  C      -1.929023      3.182585      2.022992
  C      -2.957424      2.937054      3.115773
  O      -3.060197      1.520012      3.433005
  C      -3.934563      0.808392      2.678190
  O      -4.671883      1.277418      1.830759
  N      -3.888387     -0.517308      3.039418
  C      -4.410130     -1.525473      2.130789
  C      -3.380980     -2.460577      1.450300
  C      -4.076299     -2.995438      0.141821
  C      -3.203273     -2.897130     -1.109732
  C      -2.736861     -1.458522     -1.390894
  C      -2.415099     -0.687288     -0.094366
  C      -2.125458     -1.646248      1.060869
  C     -10.805712     -0.257382      9.712595
  C     -10.557046     -1.566020      8.968523
  C      -9.092936     -1.711360      8.600243
  O      -8.921782     -3.004365      7.956003
  C      -7.781852     -3.182104      7.259397
  O      -6.872166     -2.340171      7.209967
  N      -7.775336     -4.407762      6.658067
  C      -6.672537     -4.930582      5.871419
  C      -6.869277     -4.860961      4.322038
  C      -8.030922     -5.818599      3.949288
  C      -8.694092     -5.482729      2.610912
  C      -9.413325     -4.119488      2.677538
  C      -8.777896     -3.206304      3.739812
  C      -7.267711     -3.437002      3.840353
  C      -2.724312      3.358179      7.242613
  C      -3.083617      1.923500      6.865662
  C      -1.839973      1.127901      6.512515
  O      -2.239373     -0.244212      6.236931
  C      -1.208395     -1.157280      6.203447
  O      -0.040206     -0.855606      6.292831
  N      -1.757512     -2.399579      6.107380
  C      -0.981057     -3.551226      5.698466
  C      -1.562475     -4.881085      6.233031
  C      -1.942074     -4.751093      7.725668
  C      -0.707495     -4.636182      8.619394
  C       0.170474     -5.913187      8.555072
  C      -0.169536     -6.787798      7.337691
  C      -0.420155     -5.952442      6.076837
  H      -0.154684      3.159150      3.290895
  H       0.182489      2.897753      1.567614
  H      -0.528079      1.593657      2.539690
  H      -2.282926      2.714839      1.092513
  H      -1.909190      4.269558      1.838347
  H      -3.949897      3.309116      2.827858
  H      -2.653210      3.400513      4.064403
  H      -3.106771     -0.775882      3.637576
  H      -4.944509     -0.960066      1.360776
  H      -5.149065     -2.140708      2.657667
  H      -4.401548     -4.032625      0.304159
  H      -4.998758     -2.424437     -0.033606
  H      -3.760119     -3.291896     -1.971738
  H      -2.321950     -3.543718     -0.997513
  H      -1.849263     -1.494882     -2.037075
  H      -3.509250     -0.920918     -1.955881
  H      -3.258179     -0.035882      0.167530
  H      -1.552947     -0.020202     -0.243908
  H      -1.321517     -2.318746      0.752481
  H      -1.750094     -1.106765      1.934494
  H     -10.518778      0.611764      9.100829
  H     -10.231051     -0.216080     10.648055
  H     -11.867619     -0.148681      9.965574
  H     -11.167248     -1.605652      8.053644
  H     -10.858391     -2.423232      9.591186
  H      -8.441662     -1.681233      9.489451
  H      -8.763089     -0.922089      7.907796
  H      -8.573901     -5.004503      6.860607
  H      -6.530903     -5.988574      6.145991
  H      -5.764438     -4.389431      6.174210
  H      -7.702081     -6.864640      3.996978
  H      -8.798320     -5.720304      4.733661
  H      -9.398056     -6.279657      2.331570
  H      -7.935090     -5.454152      1.814078
  H      -9.365698     -3.633462      1.691420
  H     -10.480464     -4.261044      2.903633
  H      -9.244909     -3.381059      4.720259
  H      -8.969542     -2.150705      3.496041
  H      -6.818572     -2.684625      4.495862
  H      -6.825070     -3.297317      2.842219
  H      -3.631227      3.937205      7.481604
  H      -2.197275      3.865628      6.417153
  H      -2.065301      3.390417      8.126699
  H      -3.607265      1.440246      7.709983
  H      -3.770568      1.917384      6.001417
  H      -1.113718      1.121336      7.341030
  H      -1.338074      1.533287      5.618221
  H      -2.659650     -2.404897      5.607777
  H       0.044208     -3.409482      6.049900
  H      -0.960535     -3.611546      4.592966
  H      -2.596520     -3.875676      7.845951
  H      -2.532529     -5.636286      8.013083
  H      -0.121664     -3.758177      8.301875
  H      -1.015517     -4.429692      9.656500
  H       0.041102     -6.510840      9.472074
  H       1.233203     -5.631656      8.517902
  H      -1.057425     -7.399188      7.565096
  H       0.644035     -7.504544      7.144009
  H      -0.629134     -6.610762      5.223199
  H       0.515520     -5.432940      5.817689
  N      -4.295164     -2.715629      4.958808
  N      -4.850637     -1.584664      5.570175
  H      -5.178368     -0.932618      4.836612
  H      -5.656364     -1.845098      6.216037
  H      -4.140265     -1.041874      6.104579
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.052216747239
  N      -3.024967     -3.642801      2.340047
  C      -2.085759     -4.551360      1.659298
  C      -1.900340     -5.859906      2.403430
  N      -3.151867     -6.250569      3.068711
  C      -4.250170     -6.613785      2.157328
  C      -5.533665     -6.539168      2.957290
  N      -5.544884     -5.288541      3.735035
  Mo     -3.843473     -4.293889      4.053737
  N      -2.769422     -5.247295      5.458681
  C      -3.167295     -6.655715      5.494643
  C      -2.922415     -7.289140      4.115651
  H      -4.235302     -6.744203      5.749191
  H      -2.615351     -7.211352      6.268130
  H      -3.584071     -8.147721      3.942475
  H      -1.890738     -7.649882      4.021714
  H      -6.376875     -6.592680      2.254016
  H      -5.620561     -7.424095      3.617340
  H      -4.279556     -5.876093      1.345718
  H      -4.100646     -7.615284      1.716486
  H      -1.086757     -4.099982      1.549205
  H      -2.444706     -4.757106      0.637504
  H      -1.154048     -5.741530      3.197963
  H      -1.542608     -6.648507      1.716067
  C      -0.502926      2.699906      2.402727
  C      -1.911604      3.201419      2.096164
  C      -2.907126      2.921953      3.206330
  O      -2.995018      1.494698      3.487775
  C      -3.883978      0.799367      2.722614
  O      -4.650030      1.300130      1.894576
  N      -3.841025     -0.541609      3.060463
  C      -4.401538     -1.536560      2.145832
  C      -3.384054     -2.473954      1.451893
  C      -4.096216     -3.001479      0.148013
  C      -3.258181     -2.856522     -1.133756
  C      -2.833126     -1.400973     -1.394002
  C      -2.462383     -0.663607     -0.075561
  C      -2.131650     -1.662388      1.050316
  C     -10.778569     -0.197919      9.683742
  C     -10.536534     -1.523201      8.950848
  C      -9.080282     -1.685161      8.578576
  O      -8.919441     -2.990494      7.941413
  C      -7.780637     -3.202433      7.248599
  O      -6.876020     -2.372642      7.188247
  N      -7.780211     -4.406025      6.644410
  C      -6.674910     -4.938209      5.867113
  C      -6.865599     -4.870318      4.318276
  C      -8.029394     -5.825014      3.946413
  C      -8.682939     -5.494007      2.601676
  C      -9.397279     -4.126704      2.656437
  C      -8.763061     -3.209529      3.716584
  C      -7.254440     -3.446260      3.828926
  C      -2.779425      3.369676      7.185881
  C      -3.119572      1.910712      6.851645
  C      -1.876241      1.130165      6.482302
  O      -2.257468     -0.251820      6.213663
  C      -1.204022     -1.167247      6.204872
  O      -0.021170     -0.865314      6.323512
  N      -1.748587     -2.414539      6.094448
  C      -0.966812     -3.566713      5.701968
  C      -1.551280     -4.891923      6.239204
  C      -1.937476     -4.744620      7.722743
  C      -0.704139     -4.609498      8.614746
  C       0.181927     -5.873054      8.571142
  C      -0.157412     -6.767392      7.376506
  C      -0.408144     -5.959316      6.105010
  H      -0.110713      3.156234      3.326785
  H       0.187282      2.945846      1.585638
  H      -0.487788      1.609030      2.537120
  H      -2.286643      2.756108      1.159131
  H      -1.902018      4.291105      1.938855
  H      -3.907934      3.292945      2.952038
  H      -2.580250      3.365943      4.157384
  H      -3.055226     -0.820343      3.636819
  H      -4.943351     -0.955401      1.387633
  H      -5.144521     -2.155137      2.667024
  H      -4.392193     -4.051443      0.305176
  H      -5.042352     -2.446910      0.005645
  H      -3.830156     -3.240855     -1.993711
  H      -2.358369     -3.492610     -1.062263
  H      -1.970485     -1.408273     -2.085818
  H      -3.644563     -0.854454     -1.913598
  H      -3.295263     -0.007314      0.234415
  H      -1.599916     -0.000829     -0.234202
  H      -1.338433     -2.345150      0.690069
  H      -1.713058     -1.148263      1.940597
  H     -10.481304      0.658756      9.063016
  H     -10.210409     -0.146149     10.626938
  H     -11.839457     -0.077771      9.936500
  H     -11.148784     -1.571959      8.029466
  H     -10.842359     -2.372715      9.589945
  H      -8.439009     -1.649402      9.467846
  H      -8.743168     -0.914687      7.879453
  H      -8.572367     -4.999041      6.848467
  H      -6.541384     -5.994715      6.144002
  H      -5.763728     -4.405878      6.171672
  H      -7.705159     -6.873263      4.002171
  H      -8.801310     -5.718749      4.726756
  H      -9.388756     -6.289730      2.322395
  H      -7.918510     -5.473268      1.808534
  H      -9.344571     -3.646187      1.666983
  H     -10.466528     -4.263299      2.879326
  H      -9.238520     -3.376392      4.695297
  H      -8.948127     -2.154004      3.465675
  H      -6.806178     -2.691905      4.484688
  H      -6.802384     -3.311811      2.833396
  H      -3.675602      3.935446      7.448654
  H      -2.309066      3.882844      6.338609
  H      -2.083468      3.425495      8.029378
  H      -3.593664      1.423592      7.713224
  H      -3.837991      1.873790      6.022116
  H      -1.141049      1.134742      7.296096
  H      -1.398265      1.538329      5.582071
  H      -2.652724     -2.431858      5.596158
  H       0.060139     -3.424748      6.064705
  H      -0.941103     -3.639588      4.596646
  H      -2.595354     -3.873593      7.825951
  H      -2.526376     -5.623476      8.020027
  H      -0.122195     -3.736901      8.289797
  H      -1.015966     -4.393256      9.642473
  H       0.060407     -6.450181      9.494662
  H       1.243648     -5.586373      8.524783
  H      -1.045158     -7.374281      7.613508
  H       0.657897     -7.483174      7.198424
  H      -0.615167     -6.630922      5.268219
  H       0.528494     -5.443942      5.837635
  N      -4.296094     -2.741121      4.952120
  N      -4.858305     -1.608791      5.563799
  H      -5.206049     -0.954100      4.826074
  H      -5.657307     -1.882212      6.222460
  H      -4.140760     -1.053561      6.094546
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.053987801803
  N      -3.029692     -3.615006      2.345347
  C      -2.091697     -4.521522      1.662115
  C      -1.895454     -5.826461      2.412219
  N      -3.145368     -6.224347      3.077843
  C      -4.243276     -6.594424      2.170697
  C      -5.524851     -6.528614      2.975747
  N      -5.541820     -5.278091      3.748554
  Mo     -3.843432     -4.271790      4.058264
  N      -2.759633     -5.221347      5.460335
  C      -3.159903     -6.628185      5.499520
  C      -2.910756     -7.262575      4.123753
  H      -4.228347     -6.715675      5.751713
  H      -2.609463     -7.182023      6.274886
  H      -3.568421     -8.125505      3.951228
  H      -1.876212     -7.617975      4.030826
  H      -6.369574     -6.587915      2.276665
  H      -5.603947     -7.412475      3.638484
  H      -4.281017     -5.856860      1.358159
  H      -4.088554     -7.595623      1.731445
  H      -1.094050     -4.064746      1.540631
  H      -2.459266     -4.732471      0.643666
  H      -1.149692     -5.698123      3.206341
  H      -1.531620     -6.615463      1.728206
  C      -0.469502      2.637883      2.372826
  C      -1.868274      3.175517      2.062564
  C      -2.874747      2.926918      3.173660
  O      -2.989492      1.506174      3.473000
  C      -3.880312      0.813902      2.711884
  O      -4.626788      1.307915      1.875012
  N      -3.847831     -0.519627      3.055816
  C      -4.404698     -1.512777      2.142455
  C      -3.395252     -2.462162      1.449641
  C      -4.122538     -3.009025      0.162602
  C      -3.291777     -2.894959     -1.122792
  C      -2.856369     -1.451018     -1.413597
  C      -2.467808     -0.690324     -0.118326
  C      -2.141816     -1.662218      1.022809
  C     -10.844874     -0.217792      9.660658
  C     -10.579404     -1.528389      8.923985
  C      -9.115473     -1.682144      8.567092
  O      -8.940793     -2.986101      7.931807
  C      -7.791388     -3.182724      7.254128
  O      -6.885770     -2.333909      7.203697
  N      -7.782305     -4.394585      6.653958
  C      -6.675983     -4.920605      5.875438
  C      -6.865643     -4.864026      4.325355
  C      -8.022061     -5.829916      3.956359
  C      -8.679784     -5.509011      2.611232
  C      -9.405970     -4.148825      2.662487
  C      -8.775545     -3.220390      3.715273
  C      -7.265671     -3.446810      3.826858
  C      -2.773110      3.362864      7.268823
  C      -3.119954      1.920622      6.894338
  C      -1.871860      1.135428      6.538814
  O      -2.258423     -0.240097      6.257520
  C      -1.211781     -1.149857      6.240116
  O      -0.034659     -0.845042      6.375091
  N      -1.751929     -2.394654      6.102190
  C      -0.960205     -3.539879      5.707934
  C      -1.536556     -4.875299      6.234081
  C      -1.911883     -4.760256      7.730743
  C      -0.676145     -4.646172      8.627586
  C       0.218300     -5.911408      8.537815
  C      -0.127118     -6.781932      7.318276
  C      -0.392480     -5.941427      6.063895
  H      -0.064803      3.087014      3.295160
  H       0.229075      2.864322      1.556321
  H      -0.483063      1.545271      2.508875
  H      -2.254701      2.733348      1.129252
  H      -1.830782      4.266680      1.899812
  H      -3.868644      3.315073      2.913413
  H      -2.542639      3.373729      4.121143
  H      -3.065922     -0.799412      3.643453
  H      -4.937232     -0.931612      1.380915
  H      -5.152658     -2.122991      2.664516
  H      -4.425280     -4.052522      0.339050
  H      -5.064219     -2.453319      0.016567
  H      -3.872364     -3.291958     -1.969193
  H      -2.396178     -3.532170     -1.045124
  H      -2.001171     -1.475822     -2.113519
  H      -3.668278     -0.912842     -1.931943
  H      -3.290288     -0.020038      0.183710
  H      -1.597589     -0.040920     -0.298720
  H      -1.351811     -2.347829      0.675758
  H      -1.723707     -1.131523      1.894609
  H     -10.575952      0.666104      9.046573
  H     -10.250543     -0.165199     10.594793
  H     -11.922130     -0.135771      9.914768
  H     -11.174133     -1.568145      8.010051
  H     -10.887294     -2.373180      9.537332
  H      -8.472639     -1.642967      9.460595
  H      -8.782653     -0.902162      7.870383
  H      -8.582943     -4.983619      6.845217
  H      -6.533038     -5.976062      6.157985
  H      -5.769570     -4.378234      6.177768
  H      -7.688742     -6.874603      4.014858
  H      -8.794380     -5.728452      4.735976
  H      -9.378719     -6.311577      2.334843
  H      -7.916838     -5.483566      1.818014
  H      -9.362645     -3.673480      1.670740
  H     -10.472212     -4.294182      2.890851
  H      -9.248016     -3.382484      4.695417
  H      -8.967455     -2.168088      3.456744
  H      -6.820357     -2.686260      4.476231
  H      -6.818120     -3.315816      2.829623
  H      -3.677563      3.932891      7.517702
  H      -2.266590      3.881067      6.441273
  H      -2.102576      3.397837      8.138319
  H      -3.629483      1.427977      7.738292
  H      -3.814412      1.907124      6.038760
  H      -1.146679      1.132306      7.365652
  H      -1.375295      1.544412      5.644907
  H      -2.652904     -2.404605      5.601338
  H       0.060125     -3.389555      6.078472
  H      -0.921124     -3.608037      4.601995
  H      -2.569070     -3.888562      7.859169
  H      -2.500790     -5.650164      8.012532
  H      -0.099939     -3.749900      8.329033
  H      -0.987770     -4.466410      9.672208
  H       0.112224     -6.518494      9.452558
  H       1.276828     -5.614101      8.486142
  H      -1.010402     -7.400688      7.549590
  H       0.689121     -7.492713      7.114583
  H      -0.607964     -6.597463      5.209753
  H       0.539408     -5.416769      5.797727
  N      -4.305315     -2.717684      4.954958
  N      -4.863204     -1.586363      5.570229
  H      -5.200387     -0.929957      4.838099
  H      -5.667833     -1.852373      6.221573
  H      -4.148565     -1.039968      6.103920
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.052324882669
  N      -3.044203     -3.611077      2.336861
  C      -2.108065     -4.518242      1.651077
  C      -1.904842     -5.820187      2.407759
  N      -3.153866     -6.220436      3.082296
  C      -4.256520     -6.605104      2.183576
  C      -5.536464     -6.538997      2.992992
  N      -5.556132     -5.280899      3.748944
  Mo     -3.856961     -4.264113      4.051271
  N      -2.760526     -5.203074      5.457595
  C      -3.152613     -6.612205      5.506663
  C      -2.908396     -7.253057      4.133908
  H      -4.218726     -6.705125      5.765989
  H      -2.593641     -7.157432      6.281705
  H      -3.564026     -8.121311      3.970547
  H      -1.871064     -7.603884      4.037748
  H      -6.383347     -6.609305      2.299024
  H      -5.610680     -7.413193      3.665753
  H      -4.303124     -5.875917      1.363152
  H      -4.099158     -7.609256      1.754938
  H      -1.112895     -4.058153      1.520572
  H      -2.481412     -4.733466      0.636298
  H      -1.155578     -5.685039      3.198294
  H      -1.541381     -6.610818      1.725435
  C      -0.462263      2.591393      2.397031
  C      -1.847728      3.141035      2.051732
  C      -2.882583      2.912959      3.144564
  O      -3.021634      1.497839      3.454970
  C      -3.899643      0.807857      2.686615
  O      -4.617585      1.293210      1.839284
  N      -3.874980     -0.518262      3.031863
  C      -4.414246     -1.509561      2.118073
  C      -3.404193     -2.462434      1.436697
  C      -4.120228     -3.008372      0.146834
  C      -3.272454     -2.905853     -1.118493
  C      -2.818824     -1.465659     -1.410734
  C      -2.447765     -0.699342     -0.128131
  C      -2.149893     -1.659964      1.022102
  C     -10.796720     -0.237365      9.667828
  C     -10.577338     -1.561676      8.941223
  C      -9.116884     -1.705699      8.562460
  O      -8.954926     -2.988387      7.920916
  C      -7.805688     -3.151876      7.239573
  O      -6.891874     -2.304844      7.197476
  N      -7.796969     -4.377504      6.648556
  C      -6.693919     -4.904221      5.868885
  C      -6.882736     -4.861130      4.318378
  C      -8.040460     -5.828201      3.955074
  C      -8.698810     -5.514143      2.609019
  C      -9.423900     -4.153771      2.653976
  C      -8.791227     -3.219005      3.699484
  C      -7.281855     -3.447320      3.811087
  C      -2.759173      3.334714      7.345887
  C      -3.110606      1.910170      6.937201
  C      -1.863280      1.125287      6.583012
  O      -2.257990     -0.239053      6.280380
  C      -1.224154     -1.145180      6.242166
  O      -0.059394     -0.839843      6.382221
  N      -1.756456     -2.384302      6.086085
  C      -0.959163     -3.525320      5.697041
  C      -1.534226     -4.856055      6.225901
  C      -1.907052     -4.734369      7.720922
  C      -0.668827     -4.608975      8.609603
  C       0.233070     -5.864995      8.524860
  C      -0.114379     -6.745141      7.314774
  C      -0.387543     -5.916255      6.056237
  H      -0.071380      3.043300      3.319768
  H       0.258004      2.802216      1.592842
  H      -0.494099      1.501173      2.543338
  H      -2.218659      2.694587      1.117759
  H      -1.794881      4.230787      1.878713
  H      -3.866314      3.313044      2.861130
  H      -2.564390      3.361301      4.095410
  H      -3.098126     -0.796128      3.633552
  H      -4.932207     -0.931962      1.347216
  H      -5.166780     -2.114345      2.638447
  H      -4.431075     -4.048354      0.317114
  H      -5.050814     -2.448712     -0.010642
  H      -3.842541     -3.303819     -1.969260
  H      -2.387564     -3.547627     -1.022194
  H      -1.961079     -1.495873     -2.090856
  H      -3.612783     -0.929248     -1.940418
  H      -3.266046     -0.029547      0.150071
  H      -1.575209     -0.052790     -0.302229
  H      -1.359234     -2.337207      0.701907
  H      -1.757319     -1.123817      1.885962
  H     -10.481085      0.592362      9.044678
  H     -10.248683     -0.193330     10.599790
  H     -11.832566     -0.088229      9.923128
  H     -11.201254     -1.620904      8.015134
  H     -10.879349     -2.420615      9.600195
  H      -8.457546     -1.672673      9.446371
  H      -8.790830     -0.913960      7.859689
  H      -8.607703     -4.970446      6.837069
  H      -6.546153     -5.957824      6.158298
  H      -5.789324     -4.354268      6.164083
  H      -7.708232     -6.872205      4.019236
  H      -8.812441     -5.722466      4.733722
  H      -9.398519     -6.317457      2.337462
  H      -7.936520     -5.493451      1.815363
  H      -9.382835     -3.685375      1.659355
  H     -10.489504     -4.297232      2.885850
  H      -9.263169     -3.372557      4.680626
  H      -8.981464     -2.168752      3.433425
  H      -6.833796     -2.684344      4.454745
  H      -6.835953     -3.322935      2.812988
  H      -3.668906      3.905587      7.590787
  H      -2.229060      3.861541      6.534493
  H      -2.106651      3.348296      8.233303
  H      -3.641670      1.408493      7.767588
  H      -3.788953      1.919014      6.066054
  H      -1.146524      1.105441      7.418663
  H      -1.351153      1.545630      5.699213
  H      -2.659708     -2.392029      5.589589
  H       0.055602     -3.370340      6.071227
  H      -0.910332     -3.599999      4.594568
  H      -2.568572     -3.865789      7.846833
  H      -2.490110     -5.623619      8.010142
  H      -0.100115     -3.718003      8.303152
  H      -0.977092     -4.422887      9.648180
  H       0.136333     -6.465197      9.442633
  H       1.289269     -5.560014      8.464296
  H      -0.995183     -7.364097      7.553691
  H       0.703441     -7.453493      7.112612
  H      -0.604657     -6.578651      5.209378
  H       0.539721     -5.389267      5.779860
  N      -4.323086     -2.704463      4.940543
  N      -4.870196     -1.570619      5.555578
  H      -5.192427     -0.914200      4.827261
  H      -5.679742     -1.821869      6.197710
  H      -4.153201     -1.038688      6.090129
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.055317832174
  N      -3.038594     -3.628380      2.339219
  C      -2.112904     -4.540795      1.645910
  C      -1.907867     -5.840078      2.401395
  N      -3.152605     -6.235514      3.082062
  C      -4.258025     -6.617944      2.186163
  C      -5.534216     -6.547064      2.999787
  N      -5.547762     -5.288472      3.758354
  Mo     -3.847163     -4.278686      4.058223
  N      -2.745614     -5.217386      5.460519
  C      -3.143577     -6.626379      5.507610
  C      -2.906548     -7.267296      4.132647
  H      -4.209978     -6.714831      5.769831
  H      -2.584917     -7.176174      6.279934
  H      -3.564644     -8.131967      3.970860
  H      -1.872526     -7.621489      4.031465
  H      -6.384795     -6.616006      2.307781
  H      -5.607486     -7.421551      3.672570
  H      -4.305060     -5.889961      1.366266
  H      -4.104055     -7.622301      1.756175
  H      -1.118165     -4.086140      1.506496
  H      -2.496004     -4.757556      0.634879
  H      -1.155286     -5.705911      3.188221
  H      -1.549971     -6.631876      1.718007
  C      -0.477236      2.646245      2.379631
  C      -1.877217      3.169380      2.076769
  C      -2.874349      2.913063      3.193679
  O      -2.986136      1.492050      3.486140
  C      -3.873624      0.806413      2.719517
  O      -4.624221      1.309014      1.893256
  N      -3.839850     -0.529439      3.052138
  C      -4.401093     -1.511669      2.136070
  C      -3.402261     -2.469748      1.444131
  C      -4.142900     -3.001724      0.158811
  C      -3.318315     -2.895139     -1.125735
  C      -2.863379     -1.452479     -1.410465
  C      -2.454497     -0.698977     -0.120990
  C      -2.144722     -1.674314      1.019945
  C     -10.865730     -0.199300      9.614634
  C     -10.608054     -1.520036      8.891017
  C      -9.140721     -1.666829      8.533820
  O      -8.963244     -2.966145      7.902449
  C      -7.805740     -3.156113      7.238509
  O      -6.895877     -2.309876      7.195424
  N      -7.793195     -4.376468      6.649746
  C      -6.687454     -4.907523      5.876401
  C      -6.873142     -4.862918      4.326219
  C      -8.034709     -5.824409      3.962294
  C      -8.691734     -5.505233      2.617037
  C      -9.411119     -4.141812      2.664001
  C      -8.771171     -3.209347      3.706772
  C      -7.262854     -3.447128      3.817390
  C      -2.783377      3.340482      7.321355
  C      -3.117033      1.896415      6.933855
  C      -1.863106      1.118440      6.578799
  O      -2.246059     -0.254552      6.286930
  C      -1.203756     -1.163142      6.260430
  O      -0.036612     -0.860649      6.417873
  N      -1.735332     -2.403460      6.087203
  C      -0.937477     -3.544856      5.701808
  C      -1.514804     -4.875878      6.227038
  C      -1.879096     -4.751456      7.720719
  C      -0.635469     -4.621449      8.598969
  C       0.270384     -5.872207      8.512345
  C      -0.088998     -6.758671      7.315628
  C      -0.371731     -5.939629      6.055670
  H      -0.075238      3.097834      3.297021
  H       0.215792      2.876336      1.559258
  H      -0.481922      1.557735      2.517465
  H      -2.261949      2.725306      1.146935
  H      -1.850105      4.257484      1.913820
  H      -3.869165      3.301668      2.942586
  H      -2.535452      3.354333      4.141100
  H      -3.056091     -0.815616      3.636317
  H      -4.920904     -0.922822      1.371945
  H      -5.158026     -2.115420      2.653423
  H      -4.459708     -4.040501      0.327108
  H      -5.074057     -2.431587      0.021515
  H      -3.909326     -3.281341     -1.972749
  H      -2.431813     -3.547066     -1.053536
  H      -2.019007     -1.483845     -2.113887
  H      -3.670486     -0.901915     -1.918219
  H      -3.260436     -0.014135      0.180051
  H      -1.574027     -0.064133     -0.305006
  H      -1.360306     -2.360807      0.681694
  H      -1.731901     -1.145492      1.888774
  H     -10.581675      0.662523      8.993926
  H     -10.288868     -0.142308     10.548774
  H     -11.930163     -0.092732      9.864378
  H     -11.211601     -1.573900      7.971468
  H     -10.912655     -2.368552      9.523329
  H      -8.493634     -1.623861      9.424580
  H      -8.812504     -0.883434      7.835191
  H      -8.603601     -4.964350      6.832422
  H      -6.543910     -5.960062      6.166579
  H      -5.781586     -4.361711      6.172499
  H      -7.706759     -6.869665      4.024519
  H      -8.806282     -5.717439      4.741504
  H      -9.394982     -6.305125      2.344335
  H      -7.929079     -5.486672      1.823172
  H      -9.371854     -3.673674      1.669107
  H     -10.476655     -4.281411      2.899902
  H      -9.244059     -3.358191      4.688612
  H      -8.954672     -2.158332      3.439028
  H      -6.809187     -2.685129      4.459564
  H      -6.815010     -3.327115      2.818872
  H      -3.697868      3.905405      7.565004
  H      -2.272378      3.865742      6.500402
  H      -2.119404      3.375658      8.203104
  H      -3.627665      1.394907      7.772378
  H      -3.808217      1.884555      6.072271
  H      -1.139671      1.113004      7.407372
  H      -1.365968      1.534745      5.689582
  H      -2.638805     -2.411818      5.592591
  H       0.077234     -3.391476      6.082380
  H      -0.885886     -3.620708      4.598671
  H      -2.540589     -3.883897      7.846444
  H      -2.458473     -5.638273      8.016005
  H      -0.072763     -3.732089      8.287685
  H      -0.937134     -4.434224      9.636149
  H       0.187724     -6.464244      9.433037
  H       1.324439     -5.566142      8.436704
  H      -0.968043     -7.372231      7.566082
  H       0.725998     -7.469321      7.113157
  H      -0.597276     -6.606361      5.217418
  H       0.555018     -5.418119      5.768488
  N      -4.310687     -2.721575      4.947745
  N      -4.854904     -1.590086      5.566487
  H      -5.187392     -0.930816      4.837653
  H      -5.659679     -1.847215      6.218231
  H      -4.132488     -1.054277      6.097319
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.054142937542
  N      -3.046113     -3.602268      2.342539
  C      -2.116569     -4.510372      1.646024
  C      -1.892410     -5.805869      2.405608
  N      -3.132459     -6.213291      3.086088
  C      -4.230504     -6.604591      2.188883
  C      -5.509044     -6.549104      3.001724
  N      -5.538530     -5.292217      3.762134
  Mo     -3.846556     -4.264197      4.061872
  N      -2.731545     -5.192850      5.461598
  C      -3.122643     -6.602367      5.510299
  C      -2.877715     -7.242878      4.137609
  H      -4.188379     -6.695677      5.769823
  H      -2.563890     -7.149379      6.285025
  H      -3.527511     -8.114486      3.976260
  H      -1.840061     -7.588185      4.037396
  H      -6.356498     -6.625285      2.309015
  H      -5.573330     -7.429466      3.674227
  H      -4.284469     -5.872392      1.370341
  H      -4.062770     -7.607391      1.756838
  H      -1.126527     -4.046649      1.495448
  H      -2.506239     -4.734514      0.639703
  H      -1.141525     -5.659428      3.191920
  H      -1.524252     -6.597078      1.726062
  C      -0.379341      2.488931      2.407530
  C      -1.758918      3.107622      2.127001
  C      -2.765010      2.891379      3.248132
  O      -2.941423      1.472336      3.535872
  C      -3.841454      0.812151      2.752080
  O      -4.537813      1.326051      1.896158
  N      -3.845572     -0.524814      3.069935
  C      -4.423649     -1.498730      2.147897
  C      -3.430978     -2.453246      1.445191
  C      -4.185133     -3.008980      0.178952
  C      -3.385129     -2.895497     -1.125141
  C      -2.970007     -1.451138     -1.431899
  C      -2.537391     -0.690825     -0.153211
  C      -2.189395     -1.655231      0.986919
  C     -10.841791     -0.147777      9.598841
  C     -10.599309     -1.477308      8.881183
  C      -9.143549     -1.637158      8.511252
  O      -8.977872     -2.944106      7.882705
  C      -7.818173     -3.163841      7.227293
  O      -6.909345     -2.332011      7.184879
  N      -7.802610     -4.376228      6.639513
  C      -6.687884     -4.909109      5.875365
  C      -6.868670     -4.877830      4.324018
  C      -8.015662     -5.858392      3.962579
  C      -8.669787     -5.559839      2.610183
  C      -9.408337     -4.205827      2.642474
  C      -8.784148     -3.254417      3.680058
  C      -7.273987     -3.471404      3.801664
  C      -2.833078      3.360865      7.338364
  C      -3.182064      1.930450      6.940511
  C      -1.932375      1.155301      6.585444
  O      -2.301677     -0.223140      6.287880
  C      -1.239204     -1.125370      6.279457
  O      -0.062743     -0.817465      6.473026
  N      -1.758705     -2.369614      6.082245
  C      -0.940528     -3.501439      5.710060
  C      -1.501290     -4.846734      6.225471
  C      -1.866064     -4.762415      7.731841
  C      -0.627821     -4.652766      8.632624
  C       0.294017     -5.898929      8.494608
  C      -0.055253     -6.757018      7.260540
  C      -0.349545     -5.898090      6.021425
  H       0.064326      2.897919      3.335385
  H       0.320757      2.698354      1.587539
  H      -0.448266      1.391281      2.520617
  H      -2.184799      2.701163      1.191147
  H      -1.666528      4.202834      1.981478
  H      -3.745735      3.328145      3.004184
  H      -2.400309      3.313268      4.195796
  H      -3.078950     -0.832054      3.657078
  H      -4.949545     -0.904481      1.392129
  H      -5.177378     -2.104981      2.662259
  H      -4.480377     -4.053217      0.366081
  H      -5.132089     -2.456747      0.053145
  H      -3.980804     -3.300289     -1.955049
  H      -2.483608     -3.523964     -1.066573
  H      -2.144360     -1.466890     -2.165849
  H      -3.804489     -0.919393     -1.916573
  H      -3.341983     -0.011077      0.168580
  H      -1.667899     -0.052983     -0.364246
  H      -1.404011     -2.339242      0.628844
  H      -1.757936     -1.118365      1.847277
  H     -10.547418      0.707343      8.961582
  H     -10.267470     -0.081947     10.543068
  H     -11.903562     -0.030575      9.852277
  H     -11.201697     -1.531890      7.963585
  H     -10.910746     -2.314851      9.523182
  H      -8.500172     -1.590482      9.402964
  H      -8.810601     -0.864911      7.803419
  H      -8.610043     -4.954706      6.812059
  H      -6.535529     -5.960397      6.173601
  H      -5.785524     -4.355635      6.171241
  H      -7.673532     -6.900172      4.035659
  H      -8.792983     -5.754830      4.737505
  H      -9.360434     -6.371728      2.339383
  H      -7.903061     -5.536794      1.820261
  H      -9.374147     -3.745857      1.642679
  H     -10.472524     -4.358462      2.876708
  H      -9.260568     -3.399400      4.661245
  H      -8.979552     -2.207588      3.401257
  H      -6.832894     -2.699195      4.440254
  H      -6.823829     -3.352519      2.804197
  H      -3.728647      3.926536      7.595946
  H      -2.324682      3.894615      6.522125
  H      -2.167856      3.373559      8.202395
  H      -3.694850      1.421547      7.771888
  H      -3.869458      1.933074      6.085230
  H      -1.214224      1.150437      7.415208
  H      -1.433418      1.574105      5.699121
  H      -2.658448     -2.392135      5.582373
  H       0.070416     -3.332489      6.102329
  H      -0.873274     -3.581388      4.606303
  H      -2.530740     -3.898493      7.881445
  H      -2.448266     -5.665483      8.001210
  H      -0.069630     -3.725812      8.367120
  H      -0.942747     -4.519969      9.690409
  H       0.223073     -6.530814      9.401849
  H       1.344843     -5.572403      8.426706
  H      -0.927825     -7.396063      7.494015
  H       0.768838     -7.452860      7.032703
  H      -0.572073     -6.546152      5.158531
  H       0.571797     -5.356205      5.747018
  N      -4.335562     -2.712786      4.942084
  N      -4.898072     -1.579908      5.560889
  H      -5.239131     -0.917577      4.829446
  H      -5.706108     -1.851259      6.210355
  H      -4.177989     -1.034036      6.097911
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.056234131609
  N      -3.039622     -3.614183      2.345317
  C      -2.123294     -4.529435      1.643089
  C      -1.901927     -5.821917      2.403658
  N      -3.140365     -6.222902      3.089520
  C      -4.242869     -6.613863      2.197401
  C      -5.516355     -6.548521      3.013042
  N      -5.537970     -5.287667      3.769378
  Mo     -3.842449     -4.268606      4.065630
  N      -2.724897     -5.198179      5.463260
  C      -3.122203     -6.607734      5.513664
  C      -2.885402     -7.251076      4.140616
  H      -4.187999     -6.696462      5.777024
  H      -2.562678     -7.156690      6.286215
  H      -3.538926     -8.119566      3.982953
  H      -1.850587     -7.600802      4.035818
  H      -6.365752     -6.624066      2.322770
  H      -5.582750     -7.424427      3.687367
  H      -4.297325     -5.887176      1.377144
  H      -4.081367     -7.618424      1.768566
  H      -1.132824     -4.072986      1.483340
  H      -2.523184     -4.754214      0.640413
  H      -1.148783     -5.675330      3.187146
  H      -1.539236     -6.615484      1.724463
  C      -0.434627      2.594873      2.345829
  C      -1.832621      3.164214      2.102566
  C      -2.798842      2.904201      3.244150
  O      -2.924694      1.479871      3.517165
  C      -3.828186      0.814064      2.746265
  O      -4.587019      1.339048      1.932999
  N      -3.806555     -0.527092      3.062805
  C      -4.397847     -1.494074      2.144273
  C      -3.420901     -2.469115      1.443042
  C      -4.190770     -3.027984      0.188206
  C      -3.403943     -2.919947     -1.123727
  C      -2.986973     -1.477487     -1.437953
  C      -2.522559     -0.719563     -0.167640
  C      -2.173287     -1.687135      0.969022
  C     -10.879294     -0.146906      9.562519
  C     -10.628573     -1.473630      8.848712
  C      -9.165210     -1.627181      8.488882
  O      -8.992862     -2.928803      7.862332
  C      -7.826412     -3.135787      7.218045
  O      -6.915836     -2.292401      7.181606
  N      -7.806969     -4.357648      6.637776
  C      -6.693667     -4.892993      5.876403
  C      -6.869447     -4.865843      4.324322
  C      -8.020231     -5.841569      3.962019
  C      -8.667699     -5.543337      2.606700
  C      -9.401034     -4.186640      2.633082
  C      -8.775389     -3.234122      3.667821
  C      -7.266842     -3.459358      3.795896
  C      -2.808136      3.325527      7.403380
  C      -3.147350      1.895778      6.991692
  C      -1.890898      1.120381      6.645576
  O      -2.266016     -0.250159      6.335033
  C      -1.214543     -1.150736      6.311266
  O      -0.049716     -0.844950      6.507353
  N      -1.733165     -2.389893      6.086980
  C      -0.918183     -3.522149      5.713439
  C      -1.489558     -4.862035      6.226570
  C      -1.848817     -4.763068      7.728060
  C      -0.605668     -4.642693      8.615430
  C       0.317710     -5.882103      8.489520
  C      -0.045906     -6.756385      7.279596
  C      -0.344652     -5.920227      6.031276
  H       0.009457      3.008824      3.267709
  H       0.237104      2.833487      1.511647
  H      -0.461877      1.499196      2.449111
  H      -2.261285      2.753826      1.172106
  H      -1.781828      4.257238      1.968091
  H      -3.794406      3.313289      3.030139
  H      -2.423545      3.324081      4.188155
  H      -3.023173     -0.831689      3.636254
  H      -4.910396     -0.890868      1.385808
  H      -5.165178     -2.088466      2.657971
  H      -4.485341     -4.071104      0.381271
  H      -5.138136     -2.475535      0.071726
  H      -4.009457     -3.324480     -1.946515
  H      -2.503851     -3.550768     -1.072803
  H      -2.177622     -1.497650     -2.189894
  H      -3.829948     -0.941383     -1.903191
  H      -3.310902     -0.024814      0.163237
  H      -1.644381     -0.096571     -0.391543
  H      -1.400297     -2.381989      0.602802
  H      -1.725288     -1.153802      1.823625
  H     -10.590608      0.708852      8.932135
  H     -10.303091     -0.083666     10.497406
  H     -11.943448     -0.036439      9.814803
  H     -11.231902     -1.532975      7.927805
  H     -10.937385     -2.315359      9.490514
  H      -8.522430     -1.581441      9.378692
  H      -8.833068     -0.851469      7.785746
  H      -8.622035     -4.934645      6.802902
  H      -6.544209     -5.942159      6.178216
  H      -5.791049     -4.339824      6.171211
  H      -7.683481     -6.884028      4.039344
  H      -8.800017     -5.732360      4.733375
  H      -9.360583     -6.352723      2.335089
  H      -7.897680     -5.525164      1.820042
  H      -9.363841     -3.730860      1.631931
  H     -10.466119     -4.334489      2.866760
  H      -9.256551     -3.370977      4.647610
  H      -8.963740     -2.188057      3.382824
  H      -6.824252     -2.687397      4.432646
  H      -6.811767     -3.346073      2.800386
  H      -3.715903      3.890035      7.649944
  H      -2.287577      3.860691      6.594158
  H      -2.153621      3.338996      8.284570
  H      -3.672701      1.384913      7.816799
  H      -3.825075      1.901064      6.122412
  H      -1.180550      1.107320      7.486492
  H      -1.378202      1.542417      5.764915
  H      -2.634327     -2.402307      5.590868
  H       0.089437     -3.357866      6.113892
  H      -0.844531     -3.600973      4.609455
  H      -2.512432     -3.898792      7.869373
  H      -2.428042     -5.658541      8.010244
  H      -0.053134     -3.727075      8.335359
  H      -0.913009     -4.495863      9.664899
  H       0.260435     -6.494547      9.403506
  H       1.365891     -5.556358      8.402424
  H      -0.919112     -7.382611      7.529161
  H       0.772624     -7.458806      7.059949
  H      -0.576643     -6.579216      5.184946
  H       0.577244     -5.389220      5.741465
  N      -4.321882     -2.713685      4.948420
  N      -4.866868     -1.582386      5.572137
  H      -5.193693     -0.917194      4.846575
  H      -5.676815     -1.840416      6.219405
  H      -4.144469     -1.053186      6.108750
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.054177989569
  N      -3.064819     -3.631920      2.325705
  C      -2.154106     -4.545945      1.610472
  C      -1.915776     -5.834284      2.377151
  N      -3.147169     -6.239247      3.085632
  C      -4.264315     -6.648665      2.210208
  C      -5.533011     -6.582826      3.041785
  N      -5.554595     -5.310980      3.775811
  Mo     -3.852523     -4.284795      4.057963
  N      -2.705100     -5.196890      5.456931
  C      -3.089420     -6.609230      5.518173
  C      -2.868859     -7.259544      4.144870
  H      -4.150671     -6.706206      5.797697
  H      -2.513917     -7.148160      6.285922
  H      -3.521003     -8.135199      4.004414
  H      -1.829845     -7.603050      4.027868
  H      -6.392827     -6.675874      2.361962
  H      -5.586368     -7.444682      3.732829
  H      -4.335485     -5.932789      1.378265
  H      -4.102106     -7.656326      1.792809
  H      -1.167561     -4.085539      1.432179
  H      -2.569232     -4.775412      0.613495
  H      -1.151522     -5.680114      3.150470
  H      -1.558331     -6.628762      1.696623
  C      -0.348567      2.444727      2.478242
  C      -1.714933      3.051137      2.157131
  C      -2.748458      2.845357      3.259043
  O      -2.943779      1.432451      3.554306
  C      -3.827950      0.780645      2.758279
  O      -4.504922      1.298609      1.906912
  N      -3.842602     -0.552766      3.065186
  C      -4.422186     -1.507856      2.138653
  C      -3.446880     -2.470785      1.434271
  C      -4.218351     -2.991392      0.164683
  C      -3.434926     -2.853776     -1.142970
  C      -3.004210     -1.397774     -1.413704
  C      -2.535364     -0.673233     -0.128836
  C      -2.202311     -1.671494      0.991022
  C     -10.942297     -0.158110      9.510654
  C     -10.659262     -1.481192      8.801482
  C      -9.185559     -1.624789      8.466794
  O      -8.993723     -2.934242      7.848948
  C      -7.819925     -3.131316      7.216955
  O      -6.904708     -2.292560      7.185548
  N      -7.802041     -4.360512      6.646522
  C      -6.697007     -4.898368      5.881750
  C      -6.881456     -4.875011      4.334104
  C      -8.048624     -5.833733      3.982756
  C      -8.706133     -5.522214      2.636875
  C      -9.419370     -4.156295      2.676192
  C      -8.766366     -3.213480      3.701058
  C      -7.259962     -3.463035      3.809969
  C      -2.876366      3.332216      7.374165
  C      -3.174202      1.871524      6.982511
  C      -1.903680      1.112061      6.639041
  O      -2.268312     -0.261653      6.328448
  C      -1.218944     -1.161034      6.290867
  O      -0.062125     -0.856172      6.502055
  N      -1.720813     -2.394898      6.048991
  C      -0.898842     -3.522554      5.683664
  C      -1.463383     -4.851656      6.206679
  C      -1.810544     -4.718257      7.696289
  C      -0.557413     -4.560037      8.547928
  C       0.381247     -5.777218      8.450911
  C       0.006756     -6.688558      7.288846
  C      -0.313535     -5.900638      6.025647
  H       0.066881      2.863074      3.402288
  H       0.373797      2.645055      1.670786
  H      -0.421552      1.355618      2.606684
  H      -2.112850      2.636097      1.222797
  H      -1.621201      4.140836      1.998445
  H      -3.719023      3.287793      2.990934
  H      -2.403048      3.268472      4.211633
  H      -3.076838     -0.871130      3.654627
  H      -4.927638     -0.902473      1.380004
  H      -5.187195     -2.105814      2.644562
  H      -4.518725     -4.036951      0.324911
  H      -5.159258     -2.427179      0.067434
  H      -4.047389     -3.228984     -1.981752
  H      -2.541209     -3.502247     -1.109501
  H      -2.202420     -1.403851     -2.159138
  H      -3.839661     -0.839237     -1.864919
  H      -3.313883      0.021326      0.207518
  H      -1.653303     -0.050624     -0.334232
  H      -1.429333     -2.353502      0.627867
  H      -1.772098     -1.156145      1.858213
  H     -10.676839      0.707443      8.890276
  H     -10.356128     -0.088069     10.436299
  H     -12.013786     -0.069996      9.756662
  H     -11.247083     -1.544805      7.879227
  H     -10.965074     -2.321276      9.426774
  H      -8.542327     -1.565263      9.366326
  H      -8.863382     -0.841407      7.763852
  H      -8.628224     -4.944908      6.812418
  H      -6.544418     -5.945531      6.186954
  H      -5.795662     -4.341145      6.160845
  H      -7.727518     -6.879354      4.054481
  H      -8.818451     -5.716759      4.761619
  H      -9.413393     -6.320732      2.370654
  H      -7.943950     -5.512368      1.841721
  H      -9.390263     -3.700674      1.675767
  H     -10.482369     -4.290536      2.925637
  H      -9.238556     -3.341259      4.685797
  H      -8.940612     -2.165739      3.417282
  H      -6.794761     -2.696634      4.441612
  H      -6.812036     -3.358472      2.808986
  H      -3.807309      3.880394      7.612764
  H      -2.377709      3.870985      6.557530
  H      -2.211892      3.383238      8.263040
  H      -3.677051      1.356854      7.814321
  H      -3.862277      1.845331      6.114030
  H      -1.189049      1.109514      7.474752
  H      -1.402520      1.542107      5.761405
  H      -2.630453     -2.419087      5.567442
  H       0.104102     -3.354050      6.080675
  H      -0.821591     -3.614745      4.587319
  H      -2.482218     -3.860383      7.820436
  H      -2.372634     -5.602569      8.009640
  H      -0.025558     -3.668011      8.230392
  H      -0.848997     -4.379291      9.577832
  H       0.349699     -6.351076      9.377748
  H       1.422344     -5.444186      8.330608
  H      -0.858028     -7.305021      7.570121
  H       0.827050     -7.389723      7.082375
  H      -0.548616     -6.582581      5.209925
  H       0.598964     -5.374279      5.706602
  N      -4.336505     -2.730273      4.933877
  N      -4.872099     -1.599314      5.557946
  H      -5.202802     -0.932549      4.833130
  H      -5.678327     -1.854622      6.209631
  H      -4.137670     -1.073801      6.088347
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.057140759546
  N      -3.050940     -3.630099      2.337134
  C      -2.145146     -4.549750      1.625165
  C      -1.910849     -5.835417      2.392518
  N      -3.142484     -6.235556      3.095726
  C      -4.254036     -6.642336      2.217663
  C      -5.522114     -6.571842      3.044422
  N      -5.543742     -5.298540      3.777860
  Mo     -3.844794     -4.276020      4.066076
  N      -2.704194     -5.191140      5.462273
  C      -3.097783     -6.602409      5.523709
  C      -2.872621     -7.254836      4.153154
  H      -4.161287     -6.692787      5.797615
  H      -2.529754     -7.145226      6.294640
  H      -3.525607     -8.126580      4.009113
  H      -1.837610     -7.602337      4.040243
  H      -6.378950     -6.665093      2.363179
  H      -5.578142     -7.433804      3.735457
  H      -4.320132     -5.927178      1.387545
  H      -4.092730     -7.650982      1.800551
  H      -1.159157     -4.093042      1.446332
  H      -2.560075     -4.781880      0.630746
  H      -1.150204     -5.680559      3.167665
  H      -1.553066     -6.632007      1.714693
  C      -0.422806      2.577711      2.369500
  C      -1.818260      3.139297      2.131088
  C      -2.779842      2.878393      3.277150
  O      -2.915137      1.454644      3.545376
  C      -3.815182      0.799475      2.764884
  O      -4.562120      1.333421      1.953559
  N      -3.798290     -0.545292      3.063640
  C      -4.397524     -1.497349      2.140899
  C      -3.432946     -2.476794      1.437453
  C      -4.219920     -3.017416      0.185765
  C      -3.445181     -2.916532     -1.127668
  C      -3.002046     -1.474151     -1.432618
  C      -2.511976     -0.725635     -0.171286
  C      -2.183064     -1.696187      0.966919
  C     -10.908016     -0.124886      9.519222
  C     -10.653095     -1.454562      8.811026
  C      -9.189180     -1.608503      8.459176
  O      -9.011950     -2.912549      7.835462
  C      -7.837535     -3.117186      7.205545
  O      -6.923166     -2.278299      7.177325
  N      -7.815539     -4.341103      6.633490
  C      -6.703637     -4.880633      5.875815
  C      -6.875937     -4.863226      4.324760
  C      -8.034904     -5.830101      3.967185
  C      -8.681034     -5.529700      2.612541
  C      -9.403675     -4.167821      2.637906
  C      -8.764053     -3.214449      3.662830
  C      -7.257594     -3.455941      3.787965
  C      -2.857094      3.318531      7.425917
  C      -3.171290      1.872846      7.023377
  C      -1.906836      1.111450      6.680101
  O      -2.269398     -0.260039      6.359299
  C      -1.214730     -1.158210      6.329569
  O      -0.055957     -0.855550      6.558513
  N      -1.717691     -2.391928      6.064834
  C      -0.892500     -3.518879      5.705137
  C      -1.461171     -4.857721      6.216394
  C      -1.810677     -4.761957      7.718941
  C      -0.562647     -4.631046      8.595669
  C       0.379092     -5.852874      8.455407
  C       0.004519     -6.736806      7.258551
  C      -0.315823     -5.911513      6.010462
  H       0.019786      2.993604      3.284116
  H       0.246152      2.814633      1.531487
  H      -0.447768      1.487420      2.478102
  H      -2.246056      2.729017      1.205059
  H      -1.771175      4.229053      1.993910
  H      -3.773036      3.294931      3.069921
  H      -2.397155      3.290608      4.221145
  H      -3.013581     -0.861454      3.630233
  H      -4.897820     -0.885113      1.382014
  H      -5.172825     -2.086052      2.648695
  H      -4.529964     -4.055306      0.370524
  H      -5.155510     -2.448668      0.082230
  H      -4.068623     -3.304492     -1.950725
  H      -2.557062     -3.569539     -1.088538
  H      -2.206568     -1.501659     -2.186698
  H      -3.837263     -0.920944     -1.884952
  H      -3.278522     -0.011652      0.156183
  H      -1.620292     -0.121791     -0.399790
  H      -1.414783     -2.388677      0.614889
  H      -1.744264     -1.162946      1.817165
  H     -10.623680      0.728748      8.883739
  H     -10.328301     -0.054442     10.453131
  H     -11.969051     -0.015449      9.772582
  H     -11.246637     -1.516532      7.888612
  H     -10.966349     -2.290905      9.451340
  H      -8.547013     -1.556214      9.354499
  H      -8.860055     -0.830642      7.753464
  H      -8.639809     -4.916880      6.788778
  H      -6.552484     -5.926647      6.184643
  H      -5.801715     -4.323887      6.161111
  H      -7.707581     -6.874420      4.047437
  H      -8.812965     -5.713322      4.738827
  H      -9.380591     -6.333996      2.342974
  H      -7.911000     -5.518933      1.825113
  H      -9.370837     -3.717831      1.634329
  H     -10.467930     -4.307465      2.880643
  H      -9.244844     -3.337391      4.644630
  H      -8.940758     -2.168957      3.370015
  H      -6.802949     -2.683679      4.418245
  H      -6.801998     -3.354941      2.790338
  H      -3.775749      3.871654      7.669264
  H      -2.350720      3.859652      6.613827
  H      -2.197948      3.349643      8.309574
  H      -3.682434      1.354749      7.849663
  H      -3.853257      1.862750      6.156005
  H      -1.199151      1.100576      7.519786
  H      -1.398331      1.544913      5.807048
  H      -2.621878     -2.412654      5.576795
  H       0.108871     -3.349227      6.115316
  H      -0.804357     -3.606630      4.604841
  H      -2.481483     -3.904013      7.865995
  H      -2.379658     -5.661257      8.005469
  H      -0.027022     -3.709454      8.318834
  H      -0.865075     -4.495401      9.644147
  H       0.352659     -6.461969      9.371129
  H       1.419553     -5.510176      8.343829
  H      -0.861654     -7.365630      7.523453
  H       0.824690     -7.434910      7.032665
  H      -0.557499     -6.576876      5.173379
  H       0.598992     -5.378658      5.702531
  N      -4.327985     -2.720134      4.940058
  N      -4.864157     -1.587706      5.565335
  H      -5.187347     -0.918575      4.838951
  H      -5.675226     -1.841772      6.211833
  H      -4.132237     -1.066398      6.101637
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.056801154432
  N      -3.052554     -3.607302      2.341079
  C      -2.148148     -4.523398      1.625399
  C      -1.901972     -5.805358      2.394779
  N      -3.129501     -6.211706      3.096492
  C      -4.235600     -6.617730      2.216884
  C      -5.502693     -6.556627      3.043037
  N      -5.534645     -5.286427      3.781471
  Mo     -3.839420     -4.259661      4.072027
  N      -2.691328     -5.173598      5.462115
  C      -3.084939     -6.583371      5.520416
  C      -2.857222     -7.232782      4.149853
  H      -4.148471     -6.674531      5.792895
  H      -2.518239     -7.127965      6.290764
  H      -3.508514     -8.105497      4.004221
  H      -1.821521     -7.579083      4.035872
  H      -6.356491     -6.651965      2.360454
  H      -5.552591     -7.424843      3.731099
  H      -4.303717     -5.897824      1.390794
  H      -4.068137     -7.624451      1.794713
  H      -1.163725     -4.061945      1.436991
  H      -2.570863     -4.759199      0.633334
  H      -1.141916     -5.643375      3.169226
  H      -1.539190     -6.601553      1.718840
  C      -0.326868      2.452019      2.342707
  C      -1.706426      3.097785      2.148829
  C      -2.658646      2.860587      3.310294
  O      -2.839838      1.438098      3.570145
  C      -3.766467      0.807307      2.792466
  O      -4.501961      1.356729      1.980596
  N      -3.773587     -0.536392      3.084094
  C      -4.399630     -1.476905      2.159616
  C      -3.454350     -2.468210      1.439697
  C      -4.276564     -3.030249      0.218402
  C      -3.553131     -2.914899     -1.133334
  C      -3.156366     -1.470015     -1.455736
  C      -2.599045     -0.727809     -0.204265
  C      -2.213069     -1.705220      0.915699
  C     -10.981871     -0.124992      9.480178
  C     -10.703949     -1.454018      8.778098
  C      -9.226014     -1.582725      8.428696
  O      -9.032504     -2.881939      7.806253
  C      -7.850559     -3.100661      7.192378
  O      -6.940149     -2.255637      7.166650
  N      -7.818620     -4.334730      6.626808
  C      -6.698963     -4.875895      5.878141
  C      -6.869391     -4.868703      4.325995
  C      -8.010322     -5.857274      3.966997
  C      -8.652264     -5.575980      2.605431
  C      -9.399149     -4.227263      2.618773
  C      -8.782003     -3.256933      3.642953
  C      -7.273219     -3.471121      3.780092
  C      -2.845682      3.311945      7.485056
  C      -3.179834      1.892128      7.050360
  C      -1.913413      1.115600      6.734952
  O      -2.280449     -0.248968      6.395186
  C      -1.222906     -1.140476      6.360307
  O      -0.065422     -0.832663      6.598216
  N      -1.719610     -2.373332      6.068416
  C      -0.885814     -3.495135      5.710233
  C      -1.448580     -4.839652      6.215488
  C      -1.796027     -4.751646      7.719975
  C      -0.548193     -4.610954      8.594512
  C       0.409686     -5.820985      8.442474
  C       0.035913     -6.709560      7.249955
  C      -0.299012     -5.888841      6.003382
  H       0.164584      2.822288      3.262847
  H       0.335500      2.677658      1.496820
  H      -0.406614      1.352605      2.421588
  H      -2.181450      2.728261      1.221564
  H      -1.605042      4.194250      2.035012
  H      -3.642069      3.317533      3.126955
  H      -2.243004      3.248931      4.251193
  H      -2.993338     -0.870387      3.643613
  H      -4.901997     -0.854470      1.410518
  H      -5.178213     -2.061070      2.666058
  H      -4.557354     -4.075251      0.425169
  H      -5.234752     -2.481870      0.148288
  H      -4.199074     -3.313512     -1.930641
  H      -2.647507     -3.547129     -1.133323
  H      -2.400315     -1.483314     -2.268922
  H      -4.033765     -0.925364     -1.853372
  H      -3.349041     -0.005939      0.171985
  H      -1.714347     -0.131352     -0.472977
  H      -1.461987     -2.415263      0.512545
  H      -1.718248     -1.177724      1.756573
  H     -10.704616      0.729826      8.854484
  H     -10.408248     -0.050922     10.411058
  H     -12.052546     -0.025141      9.723951
  H     -11.314940     -1.527892      7.856035
  H     -10.997462     -2.304647      9.422476
  H      -8.583434     -1.531625      9.313013
  H      -8.904593     -0.800724      7.734019
  H      -8.643061     -4.900182      6.768243
  H      -6.539300     -5.920504      6.194938
  H      -5.800844     -4.311244      6.162002
  H      -7.665580     -6.896160      4.055665
  H      -8.795183     -5.748566      4.732813
  H      -9.335446     -6.393790      2.334229
  H      -7.877116     -5.554984      1.824297
  H      -9.369629     -3.782071      1.612877
  H     -10.461643     -4.384536      2.856119
  H      -9.266429     -3.382454      4.622209
  H      -8.975208     -2.215926      3.342958
  H      -6.836393     -2.689578      4.409528
  H      -6.815204     -3.365811      2.785006
  H      -3.758780      3.881299      7.709456
  H      -2.296525      3.846536      6.692170
  H      -2.218552      3.313236      8.387213
  H      -3.733561      1.378165      7.857651
  H      -3.831160      1.909086      6.159811
  H      -1.230339      1.090128      7.601521
  H      -1.368088      1.544618      5.874545
  H      -2.623744     -2.397921      5.579764
  H       0.112515     -3.319673      6.128005
  H      -0.789215     -3.580961      4.608668
  H      -2.475548     -3.900815      7.872513
  H      -2.355128     -5.658041      8.004555
  H      -0.024930     -3.678620      8.323386
  H      -0.851427     -4.487126      9.646441
  H       0.401246     -6.431487      9.357959
  H       1.443973     -5.465182      8.319731
  H      -0.822919     -7.344687      7.521783
  H       0.860648     -7.401480      7.019844
  H      -0.542530     -6.557202      5.169792
  H       0.610529     -5.352569      5.688050
  N      -4.333088     -2.708049      4.949072
  N      -4.872704     -1.578373      5.579811
  H      -5.185316     -0.902611      4.858912
  H      -5.689822     -1.836056      6.218834
  H      -4.147477     -1.065199      6.126522
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.058149566112
  N      -3.056277     -3.614600      2.341130
  C      -2.159001     -4.534204      1.619546
  C      -1.905910     -5.813323      2.390327
  N      -3.129171     -6.221715      3.100183
  C      -4.238445     -6.638098      2.228212
  C      -5.502491     -6.573949      3.057779
  N      -5.535311     -5.296452      3.784793
  Mo     -3.840947     -4.266392      4.071389
  N      -2.680785     -5.170543      5.459918
  C      -3.072897     -6.581421      5.526049
  C      -2.847263     -7.236617      4.157588
  H      -4.135873     -6.672764      5.800829
  H      -2.504311     -7.122402      6.297953
  H      -3.494589     -8.113611      4.019058
  H      -1.810604     -7.578508      4.040686
  H      -6.357235     -6.677750      2.378529
  H      -5.548890     -7.435421      3.752689
  H      -4.313091     -5.924874      1.397654
  H      -4.069682     -7.647110      1.812658
  H      -1.178094     -4.074325      1.422218
  H      -2.588735     -4.772770      0.632490
  H      -1.143891     -5.645881      3.161029
  H      -1.543029     -6.610252      1.715083
  C      -0.346948      2.475782      2.344451
  C      -1.729844      3.104930      2.163049
  C      -2.670200      2.849750      3.328882
  O      -2.838656      1.424956      3.578974
  C      -3.759632      0.796854      2.796255
  O      -4.503839      1.354010      1.996927
  N      -3.765151     -0.549230      3.077368
  C      -4.397736     -1.480643      2.152105
  C      -3.461463     -2.478002      1.436532
  C      -4.287453     -3.045603      0.224071
  C      -3.566931     -2.933895     -1.124472
  C      -3.176169     -1.489423     -1.457178
  C      -2.613101     -0.743154     -0.221133
  C      -2.229013     -1.711119      0.904082
  C     -10.913091     -0.066094      9.454862
  C     -10.668065     -1.401994      8.757755
  C      -9.209577     -1.565697      8.401328
  O      -9.041727     -2.875806      7.786265
  C      -7.859695     -3.100152      7.177062
  O      -6.943040     -2.263010      7.153757
  N      -7.831213     -4.329071      6.618110
  C      -6.712074     -4.869888      5.870782
  C      -6.873477     -4.867936      4.318029
  C      -8.020540     -5.848792      3.958858
  C      -8.651025     -5.570009      2.591623
  C      -9.388248     -4.215400      2.593428
  C      -8.768761     -3.242745      3.613933
  C      -7.262500     -3.469798      3.762507
  C      -2.900488      3.281274      7.543804
  C      -3.216210      1.855741      7.102209
  C      -1.941059      1.098289      6.782240
  O      -2.293741     -0.267482      6.429076
  C      -1.230973     -1.151368      6.390183
  O      -0.080589     -0.844618      6.659099
  N      -1.713466     -2.379052      6.060810
  C      -0.870279     -3.495408      5.711216
  C      -1.434907     -4.839049      6.211113
  C      -1.776763     -4.748482      7.713680
  C      -0.526236     -4.603612      8.583083
  C       0.440973     -5.801724      8.424363
  C       0.057735     -6.698649      7.243885
  C      -0.287110     -5.887366      5.995355
  H       0.142328      2.843185      3.263027
  H       0.307710      2.714407      1.495734
  H      -0.414452      1.378288      2.416357
  H      -2.204043      2.738475      1.236877
  H      -1.641337      4.199925      2.056026
  H      -3.656904      3.299611      3.155395
  H      -2.251450      3.233654      4.269811
  H      -2.983182     -0.888699      3.631155
  H      -4.886296     -0.851575      1.399016
  H      -5.185490     -2.055902      2.655580
  H      -4.565262     -4.090291      0.434163
  H      -5.243730     -2.499436      0.155999
  H      -4.209456     -3.340457     -1.916221
  H      -2.662609     -3.559628     -1.119358
  H      -2.432275     -1.498749     -2.272974
  H      -4.054725     -0.951478     -1.846404
  H      -3.354753     -0.019549      0.148893
  H      -1.729689     -0.152094     -0.499454
  H      -1.477535     -2.413014      0.510576
  H      -1.743271     -1.176566      1.736268
  H     -10.628864      0.782498      8.805796
  H     -10.328217      0.012448     10.386727
  H     -11.973904      0.044297      9.716788
  H     -11.262465     -1.470667      7.834538
  H     -10.985787     -2.230561      9.410290
  H      -8.570670     -1.508805      9.296799
  H      -8.875069     -0.797817      7.685658
  H      -8.661487     -4.894630      6.755727
  H      -6.552151     -5.912234      6.190594
  H      -5.814903     -4.302339      6.153168
  H      -7.685517     -6.890116      4.056910
  H      -8.809637     -5.728363      4.719312
  H      -9.338601     -6.383992      2.320166
  H      -7.870051     -5.559077      1.815176
  H      -9.351909     -3.777137      1.584390
  H     -10.453337     -4.363676      2.828292
  H      -9.261380     -3.355585      4.591204
  H      -8.950431     -2.202517      3.304418
  H      -6.823267     -2.688366      4.389863
  H      -6.795534     -3.373850      2.770678
  H      -3.820233      3.833180      7.778133
  H      -2.365705      3.832532      6.753169
  H      -2.266394      3.287374      8.439871
  H      -3.761573      1.328320      7.905249
  H      -3.869034      1.867823      6.213570
  H      -1.259755      1.073978      7.647358
  H      -1.399842      1.542918      5.928860
  H      -2.615798     -2.407262      5.573891
  H       0.121778     -3.315291      6.142851
  H      -0.758057     -3.582242      4.611683
  H      -2.455737     -3.898651      7.864277
  H      -2.334449     -5.651344      8.002743
  H      -0.012190     -3.669669      8.315635
  H      -0.826505     -4.486647      9.632221
  H       0.454558     -6.405221      9.341394
  H       1.469282     -5.435938      8.282438
  H      -0.798305     -7.332467      7.525918
  H       0.881597     -7.390116      7.012986
  H      -0.537595     -6.560704      5.169400
  H       0.619653     -5.352152      5.668634
  N      -4.339463     -2.714820      4.943030
  N      -4.875258     -1.584353      5.575419
  H      -5.180924     -0.905389      4.854674
  H      -5.697122     -1.838115      6.210053
  H      -4.147035     -1.078500      6.124808
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.057819619525
  N      -3.058368     -3.624357      2.340632
  C      -2.165310     -4.546584      1.614028
  C      -1.906085     -5.822214      2.388723
  N      -3.126679     -6.229105      3.109844
  C      -4.244542     -6.655595      2.246799
  C      -5.505604     -6.584380      3.083954
  N      -5.538205     -5.294581      3.791705
  Mo     -3.837305     -4.267478      4.078191
  N      -2.656824     -5.162040      5.463515
  C      -3.049015     -6.574388      5.539895
  C      -2.835630     -7.238169      4.172812
  H      -4.110226     -6.664656      5.824162
  H      -2.474512     -7.111017      6.310653
  H      -3.485427     -8.115512      4.045864
  H      -1.799624     -7.581634      4.049116
  H      -6.365940     -6.702284      2.410455
  H      -5.545723     -7.432676      3.792456
  H      -4.326530     -5.951551      1.408755
  H      -4.077774     -7.667482      1.840101
  H      -1.187729     -4.086542      1.407954
  H      -2.601364     -4.788690      0.631025
  H      -1.140174     -5.649528      3.154741
  H      -1.545839     -6.621383      1.715089
  C      -0.334073      2.475356      2.333933
  C      -1.719593      3.085329      2.185342
  C      -2.631735      2.816968      3.369557
  O      -2.797075      1.391992      3.607822
  C      -3.726995      0.780806      2.825112
  O      -4.478590      1.355870      2.046348
  N      -3.737539     -0.569262      3.087451
  C      -4.387406     -1.479991      2.158620
  C      -3.468190     -2.483896      1.436425
  C      -4.315110     -3.036900      0.231848
  C      -3.608033     -2.939021     -1.117508
  C      -3.184523     -1.496164     -1.448324
  C      -2.596668     -0.754246     -0.228123
  C      -2.233654     -1.721341      0.900801
  C     -11.004710     -0.098393      9.426067
  C     -10.719303     -1.432992      8.730901
  C      -9.242491     -1.566610      8.392431
  O      -9.049355     -2.866629      7.771073
  C      -7.859941     -3.071138      7.172298
  O      -6.942227     -2.235821      7.161894
  N      -7.828472     -4.303654      6.617588
  C      -6.712970     -4.849568      5.872467
  C      -6.875068     -4.851590      4.322464
  C      -8.036071     -5.816546      3.969104
  C      -8.668404     -5.528424      2.605914
  C      -9.387726     -4.165132      2.613524
  C      -8.748467     -3.199837      3.627233
  C      -7.244663     -3.448515      3.766167
  C      -2.957892      3.318976      7.492145
  C      -3.235185      1.854902      7.091140
  C      -1.954749      1.111088      6.773428
  O      -2.292899     -0.261379      6.429330
  C      -1.225609     -1.149172      6.387737
  O      -0.080045     -0.848506      6.669415
  N      -1.692319     -2.370901      6.038795
  C      -0.843797     -3.485964      5.705920
  C      -1.403516     -4.833116      6.205624
  C      -1.740251     -4.763911      7.715118
  C      -0.490795     -4.644024      8.599463
  C       0.480413     -5.838374      8.406349
  C       0.093773     -6.716586      7.203298
  C      -0.256748     -5.878712      5.967618
  H       0.163834      2.844399      3.238033
  H       0.299490      2.721386      1.471570
  H      -0.387590      1.384623      2.405390
  H      -2.203947      2.720641      1.269900
  H      -1.644506      4.176083      2.082205
  H      -3.620282      3.267604      3.222297
  H      -2.193076      3.189906      4.305602
  H      -2.949238     -0.924302      3.624798
  H      -4.865926     -0.838681      1.409309
  H      -5.183967     -2.049426      2.656351
  H      -4.609457     -4.074713      0.438955
  H      -5.257828     -2.474389      0.175726
  H      -4.271240     -3.330781     -1.906621
  H      -2.718315     -3.589970     -1.121130
  H      -2.453593     -1.518300     -2.261075
  H      -4.051083     -0.940974     -1.828597
  H      -3.315447     -0.011377      0.133379
  H      -1.699020     -0.184576     -0.513607
  H      -1.490159     -2.422047      0.521755
  H      -1.752564     -1.185629      1.724146
  H     -10.730710      0.750858      8.796971
  H     -10.435377     -0.015486     10.359109
  H     -12.071065      0.005342      9.664643
  H     -11.314414     -1.508474      7.806734
  H     -11.019805     -2.273861      9.369472
  H      -8.600690     -1.510305      9.285352
  H      -8.921641     -0.783061      7.694439
  H      -8.667569     -4.878184      6.750406
  H      -6.555004     -5.889148      6.196754
  H      -5.815348     -4.282401      6.144266
  H      -7.716931     -6.861100      4.066912
  H      -8.819909     -5.685400      4.732210
  H      -9.367670     -6.333010      2.336530
  H      -7.890123     -5.526354      1.825899
  H      -9.353646     -3.728171      1.604665
  H     -10.452191     -4.300489      2.857198
  H      -9.237054     -3.303326      4.607232
  H      -8.916449     -2.158407      3.316838
  H      -6.788016     -2.669491      4.389856
  H      -6.779417     -3.363217      2.770325
  H      -3.890571      3.853768      7.726705
  H      -2.463476      3.871295      6.685328
  H      -2.301332      3.370100      8.380788
  H      -3.746285      1.327654      7.906195
  H      -3.904292      1.829285      6.212503
  H      -1.265087      1.102152      7.623337
  H      -1.438735      1.560200      5.920776
  H      -2.601428     -2.413428      5.561486
  H       0.143562     -3.302365      6.140176
  H      -0.721609     -3.583073      4.609899
  H      -2.412794     -3.910894      7.879893
  H      -2.307711     -5.670381      7.988898
  H       0.022456     -3.691968      8.367112
  H      -0.796155     -4.565247      9.657058
  H       0.506944     -6.465280      9.313832
  H       1.505632     -5.459752      8.264866
  H      -0.760254     -7.362775      7.475681
  H       0.918860     -7.402001      6.954949
  H      -0.511702     -6.540307      5.127264
  H       0.648123     -5.333887      5.646744
  N      -4.336510     -2.715438      4.943999
  N      -4.863582     -1.584576      5.576042
  H      -5.171920     -0.901933      4.850442
  H      -5.683417     -1.838134      6.216363
  H      -4.121182     -1.080740      6.122535
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.059301933466
  N      -3.061975     -3.625772      2.339420
  C      -2.176033     -4.549763      1.609437
  C      -1.908101     -5.819925      2.388341
  N      -3.123079     -6.228337      3.113967
  C      -4.239798     -6.660406      2.256256
  C      -5.497278     -6.590388      3.096407
  N      -5.533667     -5.297986      3.794335
  Mo     -3.835653     -4.266837      4.078920
  N      -2.648648     -5.153721      5.460517
  C      -3.042561     -6.564476      5.541440
  C      -2.827819     -7.232362      4.177629
  H      -4.104329     -6.652787      5.824471
  H      -2.470021     -7.099757      6.314536
  H      -3.474937     -8.111723      4.053799
  H      -1.792176     -7.573632      4.054230
  H      -6.359320     -6.717907      2.427342
  H      -5.530181     -7.433773      3.811612
  H      -4.325675     -5.958945      1.416773
  H      -4.071351     -7.673390      1.852311
  H      -1.199914     -4.089032      1.391715
  H      -2.621787     -4.797454      0.631116
  H      -1.140009     -5.640588      3.150851
  H      -1.547647     -6.620451      1.716779
  C      -0.310686      2.456498      2.325711
  C      -1.692414      3.074847      2.174504
  C      -2.606456      2.816733      3.360700
  O      -2.780828      1.393455      3.607428
  C      -3.712143      0.781143      2.827847
  O      -4.453140      1.353169      2.041941
  N      -3.725220     -0.570052      3.086867
  C      -4.385231     -1.475952      2.160430
  C      -3.477734     -2.487007      1.435628
  C      -4.349274     -3.039150      0.246619
  C      -3.676388     -2.934904     -1.123226
  C      -3.261911     -1.490158     -1.454173
  C      -2.623738     -0.759642     -0.242883
  C      -2.244682     -1.735139      0.877642
  C     -10.970778     -0.041542      9.397536
  C     -10.714136     -1.379606      8.708308
  C      -9.249506     -1.529777      8.353908
  O      -9.071320     -2.837423      7.739446
  C      -7.879223     -3.063266      7.151552
  O      -6.961260     -2.226051      7.138919
  N      -7.842112     -4.298524      6.604196
  C      -6.720768     -4.846429      5.867595
  C      -6.874309     -4.860152      4.315316
  C      -8.023140     -5.839451      3.960334
  C      -8.647657     -5.567814      2.589496
  C      -9.382543     -4.212581      2.582765
  C      -8.758293     -3.231912      3.592591
  C      -7.253289     -3.465259      3.743766
  C      -2.967865      3.266944      7.596944
  C      -3.255934      1.828387      7.157848
  C      -1.970206      1.084594      6.856090
  O      -2.304654     -0.279321      6.481282
  C      -1.234212     -1.154686      6.428326
  O      -0.092840     -0.851722      6.735037
  N      -1.691255     -2.371164      6.040025
  C      -0.834417     -3.479978      5.709181
  C      -1.394859     -4.827062      6.202059
  C      -1.726914     -4.755432      7.710106
  C      -0.475641     -4.614700      8.582682
  C       0.516914     -5.789225      8.382330
  C       0.123240     -6.686315      7.202807
  C      -0.247115     -5.870695      5.962734
  H       0.190532      2.825450      3.227221
  H       0.325264      2.694109      1.461817
  H      -0.372968      1.366307      2.403390
  H      -2.179273      2.709543      1.261480
  H      -1.610836      4.165267      2.065075
  H      -3.592182      3.273758      3.212696
  H      -2.164772      3.190990      4.294324
  H      -2.936059     -0.930294      3.619827
  H      -4.857354     -0.830998      1.410560
  H      -5.187576     -2.036629      2.658454
  H      -4.636021     -4.078620      0.459472
  H      -5.297190     -2.477976      0.215111
  H      -4.361884     -3.319772     -1.899617
  H      -2.785278     -3.589673     -1.155461
  H      -2.559376     -1.509685     -2.298362
  H      -4.144344     -0.926560     -1.798141
  H      -3.318930      0.002129      0.141397
  H      -1.721121     -0.208320     -0.551280
  H      -1.512540     -2.446029      0.480084
  H      -1.738837     -1.203804      1.696087
  H     -10.691651      0.801483      8.746610
  H     -10.390707      0.046008     10.328202
  H     -12.029979      0.068991      9.655583
  H     -11.311560     -1.456283      7.787099
  H     -11.023319     -2.210166      9.363254
  H      -8.607658     -1.469948      9.247630
  H      -8.921742     -0.757287      7.642219
  H      -8.682167     -4.848496      6.717229
  H      -6.558190     -5.883429      6.200013
  H      -5.826161     -4.273223      6.139683
  H      -7.693413     -6.880732      4.068379
  H      -8.814186     -5.710480      4.716773
  H      -9.335575     -6.381965      2.319259
  H      -7.863124     -5.561597      1.816190
  H      -9.349421     -3.783026      1.570215
  H     -10.446508     -4.358193      2.822936
  H      -9.251799     -3.331088      4.570842
  H      -8.934065     -2.194431      3.271696
  H      -6.808112     -2.677092      4.362619
  H      -6.783532     -3.384560      2.749950
  H      -3.899181      3.806173      7.821765
  H      -2.440249      3.825544      6.809472
  H      -2.337827      3.288047      8.500660
  H      -3.800715      1.293850      7.953153
  H      -3.898971      1.829925      6.261150
  H      -1.303585      1.057721      7.729355
  H      -1.422377      1.544147      6.019866
  H      -2.596953     -2.413599      5.560929
  H       0.148195     -3.292616      6.156720
  H      -0.699789     -3.571849      4.613930
  H      -2.410075     -3.910521      7.875174
  H      -2.280322     -5.665737      7.990820
  H       0.017862     -3.656942      8.348285
  H      -0.777758     -4.541506      9.638987
  H       0.576477     -6.402371      9.293939
  H       1.530385     -5.394658      8.211487
  H      -0.722216     -7.331552      7.494576
  H       0.950554     -7.368933      6.955569
  H      -0.508871     -6.543267      5.137479
  H       0.651315     -5.328873      5.622693
  N      -4.340138     -2.715187      4.941335
  N      -4.865997     -1.583737      5.575208
  H      -5.154836     -0.896560      4.852847
  H      -5.696186     -1.831316      6.200958
  H      -4.131741     -1.092935      6.134058
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.058912724900
  N      -3.070081     -3.595898      2.338706
  C      -2.181612     -4.513278      1.603454
  C      -1.900287     -5.783311      2.380656
  N      -3.110850     -6.203063      3.105487
  C      -4.222435     -6.636859      2.246649
  C      -5.480013     -6.578013      3.087668
  N      -5.530078     -5.285825      3.785859
  Mo     -3.835423     -4.250380      4.076838
  N      -2.636691     -5.133114      5.451946
  C      -3.026191     -6.543041      5.531377
  C      -2.808974     -7.208017      4.166597
  H      -4.086946     -6.635301      5.814286
  H      -2.452609     -7.077879      6.303879
  H      -3.452460     -8.090535      4.043153
  H      -1.771012     -7.545556      4.041143
  H      -6.338401     -6.712443      2.417914
  H      -5.503344     -7.425493      3.803857
  H      -4.311912     -5.930601      1.410335
  H      -4.045945     -7.648040      1.838278
  H      -1.208228     -4.045916      1.379873
  H      -2.631510     -4.761307      0.625931
  H      -1.133029     -5.598105      3.142514
  H      -1.532822     -6.580640      1.708116
  C      -0.214710      2.285149      2.317366
  C      -1.564582      3.027253      2.260015
  C      -2.453865      2.765645      3.464862
  O      -2.689775      1.339645      3.662035
  C      -3.662901      0.780512      2.881026
  O      -4.414024      1.398767      2.126706
  N      -3.707587     -0.573362      3.112153
  C      -4.399145     -1.456123      2.178348
  C      -3.512834     -2.475843      1.434592
  C      -4.408370     -3.064221      0.284323
  C      -3.768488     -2.977461     -1.102925
  C      -3.394737     -1.543052     -1.480160
  C      -2.725017     -0.789222     -0.306866
  C      -2.302290     -1.733491      0.818789
  C     -10.989422     -0.037744      9.373080
  C     -10.727242     -1.378031      8.684648
  C      -9.264434     -1.532209      8.335101
  O      -9.085357     -2.842440      7.719566
  C      -7.890840     -3.072466      7.137258
  O      -6.971445     -2.239536      7.130713
  N      -7.851607     -4.306228      6.591240
  C      -6.722994     -4.846174      5.855340
  C      -6.873166     -4.860685      4.302905
  C      -8.011259     -5.849918      3.938900
  C      -8.626298     -5.583093      2.562674
  C      -9.374842     -4.235853      2.551704
  C      -8.767302     -3.250401      3.567438
  C      -7.261887     -3.469760      3.730857
  C      -2.994603      3.262347      7.627227
  C      -3.290977      1.837804      7.175997
  C      -2.001239      1.085889      6.907055
  O      -2.334347     -0.270449      6.508328
  C      -1.257229     -1.133566      6.449152
  O      -0.117029     -0.823653      6.774927
  N      -1.700880     -2.345876      6.026563
  C      -0.832584     -3.449097      5.704166
  C      -1.385926     -4.798710      6.193738
  C      -1.717786     -4.718675      7.698131
  C      -0.466962     -4.553061      8.560367
  C       0.545310     -5.706789      8.365694
  C       0.154122     -6.625211      7.209023
  C      -0.230392     -5.833804      5.961943
  H       0.361589      2.556446      3.230170
  H       0.404838      2.534228      1.446121
  H      -0.360995      1.183672      2.321606
  H      -2.123650      2.750979      1.342540
  H      -1.402015      4.124824      2.213563
  H      -3.422550      3.282294      3.372871
  H      -1.959257      3.077285      4.396858
  H      -2.925193     -0.961987      3.630472
  H      -4.871786     -0.796990      1.441378
  H      -5.205348     -2.011269      2.673112
  H      -4.673966     -4.103746      0.530981
  H      -5.366239     -2.519206      0.264690
  H      -4.458277     -3.393026     -1.845766
  H      -2.868491     -3.604315     -1.142930
  H      -2.721987     -1.562742     -2.355028
  H      -4.297947     -1.006321     -1.797933
  H      -3.409471     -0.025505      0.090040
  H      -1.838298     -0.244606     -0.660339
  H      -1.576178     -2.447849      0.404482
  H      -1.771455     -1.182930      1.609233
  H     -10.714783      0.810218      8.721073
  H     -10.407956      0.053048     10.306173
  H     -12.054208      0.064950      9.630068
  H     -11.320225     -1.455640      7.760451
  H     -11.037458     -2.206996      9.338571
  H      -8.628202     -1.473024      9.231492
  H      -8.933265     -0.761680      7.623789
  H      -8.691667     -4.884197      6.712596
  H      -6.550201     -5.883745      6.188316
  H      -5.832163     -4.263411      6.126458
  H      -7.673318     -6.888355      4.049416
  H      -8.809657     -5.727915      4.688689
  H      -9.303453     -6.403377      2.284218
  H      -7.834783     -5.567370      1.797576
  H      -9.339487     -3.804669      1.540176
  H     -10.438746     -4.392811      2.783987
  H      -9.266831     -3.355200      4.541488
  H      -8.950654     -2.214265      3.246227
  H      -6.829443     -2.680202      4.353357
  H      -6.786559     -3.383237      2.742678
  H      -3.922474      3.812184      7.831641
  H      -2.436967      3.812496      6.851579
  H      -2.389738      3.269975      8.542655
  H      -3.866361      1.309331      7.957262
  H      -3.908647      1.848799      6.263107
  H      -1.365639      1.043668      7.807450
  H      -1.414382      1.547333      6.090749
  H      -2.606514     -2.399659      5.548185
  H       0.144877     -3.253614      6.162879
  H      -0.685138     -3.539958      4.609679
  H      -2.411158     -3.881637      7.857627
  H      -2.258129     -5.630343      7.987814
  H       0.008441     -3.595398      8.318050
  H      -0.767364     -4.476482      9.610963
  H       0.628339     -6.301508      9.282527
  H       1.548606     -5.297385      8.173623
  H      -0.682440     -7.272381      7.515887
  H       0.987341     -7.301843      6.968152
  H      -0.488366     -6.518301      5.150001
  H       0.661324     -5.289822      5.610377
  N      -4.354460     -2.705465      4.943229
  N      -4.884970     -1.577079      5.583526
  H      -5.158853     -0.879220      4.868016
  H      -5.724680     -1.829983      6.197524
  H      -4.157629     -1.098061      6.157411
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.060493471853
  N      -3.065421     -3.609059      2.344404
  C      -2.183411     -4.530110      1.606246
  C      -1.899510     -5.796947      2.385251
  N      -3.106485     -6.215332      3.117519
  C      -4.222516     -6.656841      2.266052
  C      -5.476480     -6.590634      3.109525
  N      -5.524594     -5.290625      3.794525
  Mo     -3.828009     -4.257563      4.085123
  N      -2.619066     -5.133272      5.455860
  C      -3.010272     -6.543193      5.543618
  C      -2.797612     -7.214689      4.181626
  H      -4.070753     -6.633406      5.829908
  H      -2.435173     -7.074910      6.317527
  H      -3.439912     -8.099019      4.065265
  H      -1.759715     -7.550621      4.053461
  H      -6.336395     -6.733310      2.443230
  H      -5.497937     -7.428830      3.833246
  H      -4.314935     -5.958796      1.424862
  H      -4.048826     -7.670818      1.865423
  H      -1.212030     -4.065581      1.377740
  H      -2.637557     -4.780315      0.631988
  H      -1.129814     -5.608626      3.143602
  H      -1.534352     -6.595611      1.713406
  C      -0.222178      2.340668      2.293419
  C      -1.584935      3.028986      2.221529
  C      -2.465038      2.763970      3.431872
  O      -2.676017      1.339324      3.646380
  C      -3.638823      0.767471      2.870176
  O      -4.385237      1.375467      2.112600
  N      -3.684669     -0.584135      3.106507
  C      -4.385182     -1.461537      2.179899
  C      -3.511579     -2.488969      1.438390
  C      -4.421647     -3.070918      0.296891
  C      -3.809744     -2.956422     -1.102782
  C      -3.455075     -1.509717     -1.462049
  C      -2.742893     -0.779600     -0.293644
  C      -2.306432     -1.748742      0.812459
  C     -11.002205     -0.016125      9.339557
  C     -10.738520     -1.357762      8.657381
  C      -9.274270     -1.509202      8.306099
  O      -9.095767     -2.819517      7.695127
  C      -7.897353     -3.051966      7.123574
  O      -6.977156     -2.218265      7.120255
  N      -7.853961     -4.290526      6.586700
  C      -6.725943     -4.835322      5.856574
  C      -6.869170     -4.854893      4.304055
  C      -8.014632     -5.835294      3.942160
  C      -8.620140     -5.570711      2.561510
  C      -9.357865     -4.216870      2.540758
  C      -8.746714     -3.230722      3.553473
  C      -7.243564     -3.462523      3.724106
  C      -3.030524      3.247938      7.651381
  C      -3.309147      1.812155      7.208754
  C      -2.013120      1.070298      6.945464
  O      -2.333062     -0.288447      6.542568
  C      -1.251087     -1.147312      6.476102
  O      -0.119248     -0.841446      6.815742
  N      -1.681307     -2.352168      6.026983
  C      -0.808987     -3.452519      5.711396
  C      -1.365344     -4.804218      6.195573
  C      -1.696263     -4.739120      7.703917
  C      -0.447573     -4.586293      8.577904
  C       0.571644     -5.732521      8.359065
  C       0.174296     -6.644443      7.193840
  C      -0.214421     -5.842114      5.951498
  H       0.334867      2.647996      3.193456
  H       0.389922      2.589217      1.415928
  H      -0.331707      1.245649      2.324558
  H      -2.126224      2.720191      1.312945
  H      -1.458551      4.122508      2.151818
  H      -3.440750      3.258295      3.333923
  H      -1.978130      3.095984      4.359699
  H      -2.900730     -0.975492      3.621326
  H      -4.846979     -0.799142      1.439092
  H      -5.199463     -2.005908      2.675452
  H      -4.669734     -4.117437      0.534787
  H      -5.386509     -2.534760      0.304932
  H      -4.510871     -3.363757     -1.842193
  H      -2.906303     -3.579923     -1.168723
  H      -2.817336     -1.509786     -2.362325
  H      -4.373256     -0.965884     -1.734781
  H      -3.404000     -0.007681      0.127184
  H      -1.856107     -0.244699     -0.659798
  H      -1.596478     -2.467155      0.375123
  H      -1.753693     -1.213846      1.602962
  H     -10.730754      0.827302      8.684872
  H     -10.419756      0.079436     10.269033
  H     -12.065501      0.086889      9.598451
  H     -11.335349     -1.441080      7.735007
  H     -11.044937     -2.185749      9.315801
  H      -8.635614     -1.447419      9.200326
  H      -8.944733     -0.740292      7.591954
  H      -8.698927     -4.844554      6.688684
  H      -6.555775     -5.869779      6.194548
  H      -5.835899     -4.252259      6.125359
  H      -7.687977     -6.876449      4.062072
  H      -8.815448     -5.699834      4.687632
  H      -9.302660     -6.386839      2.283921
  H      -7.823958     -5.565430      1.799859
  H      -9.315139     -3.791327      1.526732
  H     -10.424292     -4.364078      2.770443
  H      -9.251518     -3.325486      4.526453
  H      -8.919769     -2.194968      3.225447
  H      -6.806758     -2.672335      4.343981
  H      -6.761784     -3.385866      2.737398
  H      -3.964381      3.785375      7.859943
  H      -2.488929      3.805072      6.871542
  H      -2.417858      3.269159      8.563408
  H      -3.877568      1.280507      7.990758
  H      -3.926058      1.812243      6.293926
  H      -1.379201      1.032818      7.844888
  H      -1.431735      1.539131      6.134705
  H      -2.587630     -2.411227      5.552334
  H       0.163901     -3.256518      6.178064
  H      -0.651281     -3.541451      4.618311
  H      -2.388442     -3.902358      7.871970
  H      -2.240677     -5.655056      7.982397
  H       0.024058     -3.615084      8.362010
  H      -0.752754     -4.538555      9.632932
  H       0.672746     -6.337753      9.270891
  H       1.568988     -5.310627      8.158812
  H      -0.661998     -7.295767      7.498435
  H       1.006209     -7.320195      6.944782
  H      -0.480833     -6.522515      5.135092
  H       0.677193     -5.297219      5.597876
  N      -4.345901     -2.712047      4.947960
  N      -4.870420     -1.583517      5.588427
  H      -5.137996     -0.882476      4.870553
  H      -5.713118     -1.832663      6.200578
  H      -4.138618     -1.110165      6.164842
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.060982212381
  N      -3.069601     -3.609885      2.343366
  C      -2.189630     -4.530422      1.602512
  C      -1.900346     -5.794095      2.383844
  N      -3.104693     -6.214387      3.119325
  C      -4.222603     -6.658135      2.271244
  C      -5.473712     -6.589768      3.119188
  N      -5.525844     -5.283667      3.794266
  Mo     -3.824843     -4.255094      4.088227
  N      -2.600008     -5.123836      5.450576
  C      -2.995596     -6.532994      5.545012
  C      -2.792556     -7.210291      4.183932
  H      -4.055691     -6.619026      5.836653
  H      -2.419070     -7.064208      6.318394
  H      -3.437976     -8.092013      4.074104
  H      -1.757515     -7.550029      4.051052
  H      -6.336860     -6.742069      2.456632
  H      -5.487790     -7.421088      3.850405
  H      -4.318336     -5.962124      1.428913
  H      -4.049456     -7.672576      1.871709
  H      -1.220410     -4.063499      1.368085
  H      -2.647930     -4.784122      0.630919
  H      -1.130362     -5.600370      3.140527
  H      -1.533479     -6.593048      1.713650
  C      -0.189650      2.315434      2.281938
  C      -1.545083      3.013554      2.243548
  C      -2.405310      2.739646      3.465913
  O      -2.620808      1.315281      3.671450
  C      -3.598485      0.761132      2.902399
  O      -4.339804      1.383124      2.155700
  N      -3.651706     -0.595787      3.118956
  C      -4.375604     -1.450735      2.191743
  C      -3.525924     -2.489084      1.439008
  C      -4.472954     -3.058688      0.318008
  C      -3.896620     -2.963443     -1.093170
  C      -3.508779     -1.520161     -1.457105
  C      -2.740498     -0.798326     -0.317485
  C      -2.317114     -1.766436      0.791162
  C     -11.021392      0.006731      9.306886
  C     -10.757296     -1.336915      8.630192
  C      -9.292025     -1.483128      8.274991
  O      -9.111238     -2.793591      7.665855
  C      -7.908780     -3.030380      7.105722
  O      -6.989083     -2.194459      7.105811
  N      -7.860292     -4.273139      6.576194
  C      -6.731293     -4.821430      5.852095
  C      -6.872236     -4.851968      4.300302
  C      -8.009776     -5.842742      3.941651
  C      -8.612818     -5.590554      2.557525
  C      -9.362769     -4.244221      2.530106
  C      -8.760623     -3.247724      3.538733
  C      -7.256067     -3.466003      3.710857
  C      -3.078433      3.232341      7.686693
  C      -3.339485      1.792335      7.238359
  C      -2.036553      1.056596      6.997805
  O      -2.344006     -0.300240      6.579875
  C      -1.255115     -1.150145      6.498658
  O      -0.128194     -0.845312      6.858033
  N      -1.667389     -2.345285      6.012440
  C      -0.788549     -3.442307      5.706824
  C      -1.343787     -4.795718      6.186829
  C      -1.671363     -4.735705      7.696069
  C      -0.423926     -4.574009      8.569319
  C       0.616472     -5.698382      8.331182
  C       0.215289     -6.622544      7.178565
  C      -0.192416     -5.831736      5.935979
  H       0.383007      2.604597      3.174691
  H       0.408966      2.572742      1.397312
  H      -0.306956      1.223585      2.299334
  H      -2.103427      2.722269      1.341998
  H      -1.410532      4.105057      2.186197
  H      -3.379712      3.238037      3.388335
  H      -1.903223      3.061433      4.388919
  H      -2.863169     -1.005171      3.616199
  H      -4.828784     -0.775388      1.456285
  H      -5.200372     -1.982918      2.685692
  H      -4.736051     -4.096855      0.561480
  H      -5.424030     -2.504237      0.346930
  H      -4.635431     -3.351669     -1.818002
  H      -3.010225     -3.619038     -1.182650
  H      -2.900824     -1.537009     -2.371073
  H      -4.420536     -0.952696     -1.701600
  H      -3.360669      0.008455      0.102491
  H      -1.836578     -0.302970     -0.709280
  H      -1.625290     -2.495318      0.357633
  H      -1.749114     -1.231868      1.565359
  H     -10.752479      0.844194      8.646880
  H     -10.440313      0.108786     10.234950
  H     -12.080420      0.112519      9.567261
  H     -11.357389     -1.425343      7.711381
  H     -11.058554     -2.163711      9.293641
  H      -8.649280     -1.419644      9.167434
  H      -8.965558     -0.713343      7.559888
  H      -8.709478     -4.818923      6.665219
  H      -6.558305     -5.852373      6.198961
  H      -5.843777     -4.234256      6.114207
  H      -7.677358     -6.880975      4.070032
  H      -8.813410     -5.706959      4.683275
  H      -9.286711     -6.414071      2.280288
  H      -7.814017     -5.580101      1.799113
  H      -9.323780     -3.822937      1.514428
  H     -10.427203     -4.400572      2.759799
  H      -9.263915     -3.342289      4.512056
  H      -8.942287     -2.215026      3.205969
  H      -6.823429     -2.667070      4.325126
  H      -6.776220     -3.394256      2.722182
  H      -4.022926      3.765477      7.875643
  H      -2.524371      3.790488      6.916406
  H      -2.483256      3.260439      8.614899
  H      -3.921043      1.257495      8.007343
  H      -3.937857      1.790346      6.311264
  H      -1.419249      1.016436      7.905759
  H      -1.445433      1.533324      6.202773
  H      -2.576289     -2.415420      5.544042
  H       0.178641     -3.243914      6.182476
  H      -0.618634     -3.529789      4.616205
  H      -2.371580     -3.905942      7.868462
  H      -2.206890     -5.656738      7.973551
  H       0.029145     -3.590861      8.369120
  H      -0.730223     -4.549225      9.625305
  H       0.752897     -6.297391      9.242425
  H       1.599029     -5.255594      8.105467
  H      -0.612005     -7.278606      7.495851
  H       1.050872     -7.292689      6.925409
  H      -0.466558     -6.518852      5.128661
  H       0.692564     -5.287338      5.566753
  N      -4.345016     -2.711391      4.950311
  N      -4.862994     -1.584330      5.593421
  H      -5.115129     -0.875291      4.876534
  H      -5.713547     -1.829531      6.196488
  H      -4.130039     -1.123729      6.180287
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.061668944191
  N      -3.069810     -3.611014      2.342358
  C      -2.191756     -4.530752      1.598972
  C      -1.894507     -5.791561      2.383949
  N      -3.094068     -6.215945      3.126196
  C      -4.215027     -6.669343      2.285497
  C      -5.463857     -6.598278      3.136709
  N      -5.519878     -5.284531      3.793091
  Mo     -3.816609     -4.255251      4.090711
  N      -2.578971     -5.111427      5.446990
  C      -2.972646     -6.519730      5.552047
  C      -2.772070     -7.204745      4.195045
  H      -4.031656     -6.606264      5.847213
  H      -2.393939     -7.044966      6.327766
  H      -3.414641     -8.091043      4.093849
  H      -1.735095     -7.540354      4.060850
  H      -6.328255     -6.765378      2.479418
  H      -5.470526     -7.418401      3.879491
  H      -4.314270     -5.980442      1.436900
  H      -4.042307     -7.686628      1.894451
  H      -1.223586     -4.061548      1.357083
  H      -2.656372     -4.788257      0.629461
  H      -1.121401     -5.592057      3.136845
  H      -1.526906     -6.590728      1.714685
  C      -0.134722      2.266904      2.261029
  C      -1.482366      2.979052      2.247241
  C      -2.331491      2.701072      3.477475
  O      -2.563175      1.277034      3.670344
  C      -3.560357      0.742905      2.912174
  O      -4.308889      1.382339      2.185844
  N      -3.630412     -0.613644      3.119485
  C      -4.375295     -1.454336      2.198807
  C      -3.542475     -2.496898      1.438315
  C      -4.504180     -3.074357      0.337161
  C      -3.965367     -2.951126     -1.088625
  C      -3.616571     -1.497184     -1.444368
  C      -2.803124     -0.792123     -0.325113
  C      -2.350160     -1.775671      0.763138
  C     -11.051178      0.004299      9.280757
  C     -10.776420     -1.340152      8.607756
  C      -9.309223     -1.478081      8.252669
  O      -9.121093     -2.788203      7.644346
  C      -7.915591     -3.023737      7.090531
  O      -6.996136     -2.187799      7.093623
  N      -7.862511     -4.266677      6.566085
  C      -6.730835     -4.813816      5.844974
  C      -6.867137     -4.846536      4.293576
  C      -8.009405     -5.830425      3.932920
  C      -8.607098     -5.574272      2.547515
  C      -9.350200     -4.223911      2.519771
  C      -8.744035     -3.230580      3.528805
  C      -7.240557     -3.458270      3.701577
  C      -3.121168      3.217185      7.706071
  C      -3.373558      1.779184      7.254546
  C      -2.064138      1.043037      7.049222
  O      -2.360068     -0.309571      6.611902
  C      -1.262414     -1.146658      6.516510
  O      -0.140602     -0.839479      6.889994
  N      -1.657427     -2.332660      5.997615
  C      -0.770995     -3.425801      5.703300
  C      -1.324848     -4.779090      6.181897
  C      -1.655179     -4.719775      7.690621
  C      -0.412457     -4.562818      8.574863
  C       0.637817     -5.675879      8.326753
  C       0.237377     -6.604620      7.174664
  C      -0.173070     -5.814377      5.930493
  H       0.452410      2.539860      3.147419
  H       0.455707      2.527060      1.371025
  H      -0.264254      1.177212      2.269661
  H      -2.054029      2.703393      1.350654
  H      -1.337188      4.069557      2.198651
  H      -3.300815      3.213088      3.418134
  H      -1.814556      3.005764      4.398028
  H      -2.843175     -1.038449      3.605610
  H      -4.825700     -0.774464      1.467327
  H      -5.203227     -1.975527      2.697435
  H      -4.735946     -4.121934      0.579107
  H      -5.467004     -2.539599      0.396025
  H      -4.712372     -3.342913     -1.799506
  H      -3.071849     -3.589029     -1.206244
  H      -3.054935     -1.487787     -2.388646
  H      -4.547344     -0.937296     -1.634332
  H      -3.398339      0.018081      0.121102
  H      -1.909895     -0.304174     -0.743530
  H      -1.678908     -2.508636      0.298716
  H      -1.752036     -1.252413      1.526545
  H     -10.790627      0.842361      8.618864
  H     -10.470135      0.113698     10.208001
  H     -12.112143      0.102436      9.540543
  H     -11.379000     -1.435272      7.690507
  H     -11.069015     -2.168203      9.273054
  H      -8.665963     -1.412341      9.143702
  H      -8.986649     -0.707316      7.539199
  H      -8.712965     -4.816671      6.651714
  H      -6.555053     -5.843112      6.194949
  H      -5.845716     -4.222328      6.104029
  H      -7.684691     -6.870358      4.063289
  H      -8.814095     -5.688994      4.672196
  H      -9.284406     -6.394072      2.267626
  H      -7.805584     -5.567150      1.791320
  H      -9.307527     -3.802190      1.504367
  H     -10.415600     -4.375352      2.748461
  H      -9.248515     -3.322352      4.502110
  H      -8.919246     -2.196948      3.195563
  H      -6.802547     -2.659347      4.313935
  H      -6.758660     -3.393422      2.712889
  H      -4.067518      3.747952      7.881443
  H      -2.555608      3.775130      6.943705
  H      -2.541368      3.245453      8.641164
  H      -3.977249      1.247790      8.009950
  H      -3.946040      1.776411      6.310844
  H      -1.475184      0.994960      7.977620
  H      -1.446625      1.525495      6.275906
  H      -2.568058     -2.415402      5.533282
  H       0.191155     -3.223399      6.187701
  H      -0.589470     -3.510252      4.615587
  H      -2.354646     -3.889596      7.861111
  H      -2.194549     -5.639983      7.963619
  H       0.034500     -3.571671      8.394597
  H      -0.725539     -4.558589      9.629873
  H       0.790985     -6.273834      9.237337
  H       1.613213     -5.219952      8.092201
  H      -0.588063     -7.264612      7.492522
  H       1.075105     -7.272230      6.921231
  H      -0.448926     -6.503052      5.122943
  H       0.711056     -5.268355      5.559664
  N      -4.342708     -2.711995      4.947805
  N      -4.857976     -1.583641      5.590383
  H      -5.089537     -0.866940      4.874331
  H      -5.719098     -1.824106      6.178490
  H      -4.129883     -1.135090      6.192700
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.062190312085
  N      -3.067855     -3.601624      2.348631
  C      -2.184372     -4.515252      1.604933
  C      -1.887519     -5.779287      2.385893
  N      -3.086687     -6.209823      3.124049
  C      -4.204756     -6.659740      2.280073
  C      -5.454489     -6.588717      3.126706
  N      -5.515634     -5.273504      3.784872
  Mo     -3.808800     -4.253039      4.094623
  N      -2.562537     -5.106281      5.440120
  C      -2.958242     -6.513446      5.548678
  C      -2.763239     -7.199460      4.190927
  H      -4.016176     -6.598985      5.847679
  H      -2.377953     -7.038577      6.323348
  H      -3.407967     -8.084067      4.092021
  H      -1.726761     -7.537380      4.053818
  H      -6.313232     -6.755438      2.464836
  H      -5.461515     -7.411703      3.867448
  H      -4.298857     -5.969032      1.433593
  H      -4.032089     -7.676873      1.887180
  H      -1.216156     -4.043747      1.370754
  H      -2.643615     -4.769054      0.631531
  H      -1.116544     -5.581401      3.140765
  H      -1.516267     -6.574912      1.713977
  C      -0.076898      2.206570      2.235483
  C      -1.409912      2.953234      2.287585
  C      -2.230007      2.653467      3.531433
  O      -2.480244      1.227615      3.688474
  C      -3.501227      0.726362      2.939733
  O      -4.251118      1.391407      2.237747
  N      -3.599530     -0.627764      3.134597
  C      -4.372856     -1.449074      2.219783
  C      -3.560910     -2.499425      1.445695
  C      -4.535647     -3.096078      0.370969
  C      -4.031896     -2.957244     -1.067025
  C      -3.728331     -1.499582     -1.427798
  C      -2.877817     -0.798312     -0.338497
  C      -2.389907     -1.781840      0.734228
  C     -11.064430     -0.004505      9.276632
  C     -10.787810     -1.346538      8.603822
  C      -9.322730     -1.479275      8.239198
  O      -9.134621     -2.787853      7.630042
  C      -7.929002     -3.020116      7.076355
  O      -7.012395     -2.178938      7.080018
  N      -7.868616     -4.268918      6.556458
  C      -6.732270     -4.811152      5.836150
  C      -6.864409     -4.839761      4.284446
  C      -8.005138     -5.822216      3.915308
  C      -8.590535     -5.564520      2.524895
  C      -9.333747     -4.213543      2.492598
  C      -8.739903     -3.223275      3.511676
  C      -7.237457     -3.449219      3.697288
  C      -3.176039      3.227909      7.662348
  C      -3.408626      1.773242      7.239391
  C      -2.092885      1.038036      7.080647
  O      -2.374476     -0.315424      6.635776
  C      -1.266421     -1.138953      6.528522
  O      -0.149540     -0.823618      6.905140
  N      -1.646116     -2.318705      5.985765
  C      -0.757412     -3.413176      5.701519
  C      -1.312956     -4.768366      6.178229
  C      -1.648231     -4.706668      7.686137
  C      -0.411303     -4.542805      8.575403
  C       0.653190     -5.641703      8.324209
  C       0.255359     -6.583793      7.183009
  C      -0.160051     -5.805200      5.932744
  H       0.546873      2.432533      3.116132
  H       0.492302      2.486486      1.338720
  H      -0.232776      1.116930      2.205769
  H      -2.017169      2.721137      1.397641
  H      -1.239466      4.043219      2.273237
  H      -3.192704      3.183485      3.513609
  H      -1.683194      2.922544      4.446524
  H      -2.817836     -1.073925      3.608125
  H      -4.823099     -0.760198      1.495886
  H      -5.205131     -1.957513      2.725069
  H      -4.734907     -4.150303      0.619089
  H      -5.509376     -2.583178      0.452266
  H      -4.780617     -3.363619     -1.758057
  H      -3.130212     -3.568495     -1.204409
  H      -3.212061     -1.468740     -2.399847
  H      -4.676228     -0.958086     -1.569131
  H      -3.453131      0.012114      0.128058
  H      -2.001145     -0.315383     -0.788939
  H      -1.738985     -2.518218      0.242692
  H      -1.764781     -1.262258      1.478211
  H     -10.815395      0.836550      8.612415
  H     -10.475960      0.108127     10.197726
  H     -12.127768      0.082471      9.544415
  H     -11.398713     -1.446954      7.691264
  H     -11.070115     -2.175461      9.273716
  H      -8.673964     -1.414198      9.126015
  H      -9.004467     -0.706455      7.523794
  H      -8.717420     -4.810081      6.631555
  H      -6.553277     -5.840257      6.185442
  H      -5.849406     -4.214955      6.096695
  H      -7.683390     -6.862701      4.049061
  H      -8.815864     -5.678440      4.647892
  H      -9.265246     -6.383773      2.237688
  H      -7.781986     -5.556622      1.776213
  H      -9.279198     -3.788059      1.479146
  H     -10.402005     -4.365867      2.708550
  H      -9.252955     -3.320295      4.480232
  H      -8.914520     -2.188589      3.180854
  H      -6.808389     -2.653978      4.316668
  H      -6.747633     -3.378125      2.715360
  H      -4.127274      3.753941      7.814062
  H      -2.608679      3.775957      6.897785
  H      -2.607073      3.282225      8.602251
  H      -4.023726      1.254517      7.990486
  H      -3.959683      1.744781      6.283485
  H      -1.533891      0.992111      8.026360
  H      -1.453222      1.522304      6.328784
  H      -2.559072     -2.415283      5.528088
  H       0.201500     -3.210595      6.192566
  H      -0.567980     -3.489530      4.614680
  H      -2.353450     -3.879805      7.853537
  H      -2.183091     -5.629691      7.958202
  H       0.024696     -3.546901      8.404935
  H      -0.730134     -4.550786      9.627731
  H       0.825212     -6.229148      9.237876
  H       1.619035     -5.173711      8.075329
  H      -0.566280     -7.244157      7.507695
  H       1.095919     -7.249823      6.934198
  H      -0.437472     -6.500471      5.131440
  H       0.722457     -5.261954      5.555417
  N      -4.338695     -2.713960      4.958177
  N      -4.853146     -1.590116      5.606028
  H      -5.070838     -0.860421      4.895127
  H      -5.721958     -1.835631      6.186269
  H      -4.128217     -1.152464      6.222905
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.062742276055
  N      -3.066569     -3.597602      2.353060
  C      -2.179968     -4.506137      1.607304
  C      -1.883660     -5.772762      2.384238
  N      -3.081564     -6.206847      3.121521
  C      -4.199454     -6.654232      2.277093
  C      -5.449761     -6.581102      3.122831
  N      -5.512326     -5.264371      3.779064
  Mo     -3.800972     -4.253636      4.098536
  N      -2.545444     -5.103817      5.432228
  C      -2.942142     -6.510039      5.545090
  C      -2.754881     -7.196713      4.186273
  H      -3.998755     -6.594415      5.849126
  H      -2.358796     -7.035099      6.318058
  H      -3.401481     -8.079434      4.090493
  H      -1.719611     -7.536393      4.044531
  H      -6.307629     -6.748656      2.459686
  H      -5.456143     -7.403571      3.864637
  H      -4.290369     -5.962822      1.430903
  H      -4.028464     -7.671760      1.883680
  H      -1.211903     -4.033361      1.379486
  H      -2.635130     -4.756358      0.631363
  H      -1.112996     -5.577282      3.139591
  H      -1.511469     -6.565305      1.709018
  C      -0.025721      2.183693      2.179610
  C      -1.352133      2.933772      2.282953
  C      -2.138393      2.619262      3.544296
  O      -2.396201      1.193065      3.683483
  C      -3.445106      0.714821      2.958495
  O      -4.198658      1.395071      2.276026
  N      -3.560798     -0.638742      3.145174
  C      -4.366312     -1.442976      2.240808
  C      -3.577297     -2.502888      1.452696
  C      -4.575956     -3.104248      0.402190
  C      -4.113371     -2.957197     -1.049128
  C      -3.821990     -1.496566     -1.405502
  C      -2.917986     -0.808478     -0.348044
  C      -2.415626     -1.797001      0.712194
  C     -11.089469     -0.003811      9.250516
  C     -10.798128     -1.354023      8.587779
  C      -9.333195     -1.484230      8.224242
  O      -9.140036     -2.796477      7.621115
  C      -7.934615     -3.023545      7.065747
  O      -7.019423     -2.187231      7.067921
  N      -7.870793     -4.269691      6.550920
  C      -6.731926     -4.806820      5.829780
  C      -6.861259     -4.832202      4.278353
  C      -8.001268     -5.814009      3.905466
  C      -8.579931     -5.556577      2.512024
  C      -9.322635     -4.204582      2.476287
  C      -8.735474     -3.215573      3.500982
  C      -7.233301     -3.440552      3.693266
  C      -3.213687      3.205470      7.679632
  C      -3.443175      1.763163      7.237873
  C      -2.125293      1.019605      7.135559
  O      -2.394196     -0.330942      6.673795
  C      -1.275361     -1.137421      6.548016
  O      -0.163043     -0.816007      6.935097
  N      -1.638767     -2.308751      5.976308
  C      -0.745333     -3.402389      5.698933
  C      -1.301280     -4.758734      6.173450
  C      -1.642785     -4.692982      7.680227
  C      -0.412810     -4.518792      8.575991
  C       0.668673     -5.600339      8.321379
  C       0.275763     -6.557980      7.192157
  C      -0.145438     -5.793915      5.934837
  H       0.622705      2.393492      3.044607
  H       0.518301      2.474042      1.271641
  H      -0.185658      1.097196      2.137828
  H      -1.984524      2.719247      1.406457
  H      -1.176823      4.021815      2.282207
  H      -3.097349      3.155465      3.561902
  H      -1.564682      2.869957      4.448176
  H      -2.778443     -1.102514      3.598989
  H      -4.816951     -0.744405      1.524323
  H      -5.203303     -1.936724      2.756377
  H      -4.759046     -4.160397      0.650383
  H      -5.551748     -2.599412      0.510578
  H      -4.882431     -3.359683     -1.721946
  H      -3.213891     -3.567272     -1.215866
  H      -3.352653     -1.454780     -2.402578
  H      -4.776267     -0.952754     -1.494873
  H      -3.458671      0.019601      0.133174
  H      -2.044295     -0.348946     -0.830108
  H      -1.788578     -2.542184      0.203469
  H      -1.765234     -1.285690      1.439201
  H     -10.848182      0.833428      8.582132
  H     -10.503668      0.122671     10.173534
  H     -12.154724      0.078919      9.512694
  H     -11.410109     -1.467158      7.676566
  H     -11.071481     -2.178876      9.262079
  H      -8.684527     -1.412419      9.110502
  H      -9.018393     -0.714788      7.505465
  H      -8.717644     -4.833039      6.639816
  H      -6.551331     -5.835979      6.177400
  H      -5.851519     -4.207556      6.091455
  H      -7.681325     -6.855260      4.042099
  H      -8.815390     -5.667854      4.634476
  H      -9.253787     -6.375583      2.221959
  H      -7.767592     -5.549716      1.767101
  H      -9.260839     -3.777305      1.463528
  H     -10.392815     -4.356923      2.684914
  H      -9.253184     -3.315375      4.467176
  H      -8.909714     -2.180234      3.171357
  H      -6.808362     -2.646925      4.315500
  H      -6.740159     -3.367061      2.714178
  H      -4.166256      3.737736      7.796129
  H      -2.604223      3.749361      6.940544
  H      -2.687722      3.247901      8.642932
  H      -4.104185      1.250258      7.957864
  H      -3.944347      1.745471      6.255474
  H      -1.609110      0.967297      8.107407
  H      -1.447806      1.503013      6.413530
  H      -2.552479     -2.417228      5.525132
  H       0.210078     -3.197568      6.197291
  H      -0.547836     -3.468680      4.612636
  H      -2.354694     -3.870253      7.842147
  H      -2.173180     -5.618884      7.952325
  H       0.010536     -3.515991      8.417220
  H      -0.738880     -4.541677      9.625690
  H       0.861299     -6.175819      9.238560
  H       1.623389     -5.117805      8.056922
  H      -0.541523     -7.220172      7.524461
  H       1.120474     -7.220715      6.948750
  H      -0.422973     -6.497117      5.140844
  H       0.734323     -5.251410      5.549870
  N      -4.333412     -2.718114      4.967656
  N      -4.846668     -1.597195      5.621018
  H      -5.044113     -0.854838      4.916986
  H      -5.726674     -1.840948      6.185111
  H      -4.129022     -1.174986      6.256256
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063243999577
  N      -3.071244     -3.603205      2.347098
  C      -2.188710     -4.507704      1.591353
  C      -1.882503     -5.773755      2.369097
  N      -3.074312     -6.212578      3.117441
  C      -4.199220     -6.669664      2.282823
  C      -5.447460     -6.594651      3.136663
  N      -5.509463     -5.273192      3.774257
  Mo     -3.793120     -4.263426      4.094616
  N      -2.522068     -5.098855      5.417917
  C      -2.913741     -6.504763      5.542346
  C      -2.732899     -7.196634      4.186023
  H      -3.967520     -6.591650      5.854625
  H      -2.323754     -7.023587      6.313960
  H      -3.376283     -8.085267      4.100368
  H      -1.694730     -7.530322      4.039175
  H      -6.312463     -6.776227      2.482613
  H      -5.444648     -7.405211      3.890605
  H      -4.296365     -5.985044      1.428665
  H      -4.029722     -7.689776      1.897559
  H      -1.220781     -4.032173      1.352878
  H      -2.655215     -4.758420      0.617457
  H      -1.104652     -5.575271      3.117967
  H      -1.512841     -6.565214      1.691446
  C       0.030233      2.125082      2.190096
  C      -1.281318      2.900551      2.316500
  C      -2.067511      2.572734      3.576366
  O      -2.343611      1.147640      3.694946
  C      -3.418916      0.697541      2.991381
  O      -4.184956      1.402764      2.344404
  N      -3.545832     -0.660628      3.157030
  C      -4.368881     -1.446646      2.257307
  C      -3.595153     -2.504776      1.455111
  C      -4.611958     -3.096246      0.417451
  C      -4.183234     -2.931127     -1.041269
  C      -3.888117     -1.463637     -1.378118
  C      -2.936377     -0.799547     -0.345386
  C      -2.436400     -1.802797      0.702599
  C     -11.086330      0.001125      9.231694
  C     -10.800555     -1.349250      8.577228
  C      -9.339803     -1.472889      8.198749
  O      -9.143209     -2.788733      7.601519
  C      -7.936927     -3.024382      7.050899
  O      -7.026087     -2.177681      7.042190
  N      -7.868347     -4.272586      6.542948
  C      -6.729276     -4.807232      5.822323
  C      -6.857882     -4.834920      4.271489
  C      -8.001014     -5.813563      3.900715
  C      -8.587533     -5.551166      2.511767
  C      -9.326089     -4.197430      2.483846
  C      -8.727933     -3.211445      3.504620
  C      -7.225014     -3.442307      3.683908
  C      -3.278118      3.191269      7.651731
  C      -3.486569      1.742309      7.216480
  C      -2.165357      0.998426      7.169714
  O      -2.416167     -0.349995      6.694020
  C      -1.284771     -1.135279      6.548353
  O      -0.177008     -0.804081      6.941704
  N      -1.628240     -2.297101      5.950113
  C      -0.729027     -3.388392      5.684631
  C      -1.284570     -4.742114      6.161109
  C      -1.636188     -4.667478      7.664702
  C      -0.415457     -4.485759      8.572545
  C       0.681080     -5.551764      8.317817
  C       0.296695     -6.523656      7.198773
  C      -0.125310     -5.774589      5.933667
  H       0.687934      2.300482      3.055463
  H       0.577846      2.428298      1.286167
  H      -0.153362      1.041658      2.124808
  H      -1.924027      2.719201      1.441253
  H      -1.082482      3.986400      2.337177
  H      -3.020010      3.119970      3.607515
  H      -1.486392      2.801207      4.480217
  H      -2.761538     -1.140066      3.595042
  H      -4.821842     -0.741636      1.549693
  H      -5.204000     -1.931400      2.782473
  H      -4.786602     -4.155492      0.652206
  H      -5.585634     -2.595133      0.553213
  H      -4.973789     -3.318262     -1.704053
  H      -3.290641     -3.548657     -1.238037
  H      -3.458535     -1.406733     -2.389212
  H      -4.840633     -0.909259     -1.419822
  H      -3.439672      0.047189      0.145511
  H      -2.059199     -0.366278     -0.849892
  H      -1.829083     -2.552227      0.183859
  H      -1.770117     -1.305841      1.422215
  H     -10.853491      0.832745      8.549026
  H     -10.492695      0.138320     10.147870
  H     -12.146324      0.079718      9.506497
  H     -11.419719     -1.472893      7.675277
  H     -11.063963     -2.168717      9.265072
  H      -8.685299     -1.394278      9.080248
  H      -9.032547     -0.704859      7.474829
  H      -8.713539     -4.839433      6.635289
  H      -6.545077     -5.834696      6.173162
  H      -5.852907     -4.204029      6.082024
  H      -7.683204     -6.855149      4.032794
  H      -8.810801     -5.668249      4.633568
  H      -9.265726     -6.367605      2.224468
  H      -7.780418     -5.544953      1.761487
  H      -9.269984     -3.768716      1.471932
  H     -10.394290     -4.347449      2.700036
  H      -9.238544     -3.310552      4.474197
  H      -8.900343     -2.175432      3.177227
  H      -6.788671     -2.645158      4.299972
  H      -6.739730     -3.376462      2.697097
  H      -4.237505      3.722339      7.729394
  H      -2.645922      3.728983      6.928520
  H      -2.785287      3.245811      8.634400
  H      -4.172769      1.236003      7.915986
  H      -3.950434      1.712740      6.216273
  H      -1.690644      0.943790      8.162210
  H      -1.458449      1.482708      6.477760
  H      -2.544673     -2.418472      5.506318
  H       0.220959     -3.179618      6.190887
  H      -0.521043     -3.449756      4.601702
  H      -2.351746     -3.846761      7.815587
  H      -2.167759     -5.592429      7.936746
  H      -0.001059     -3.475270      8.428955
  H      -0.752358     -4.525121      9.619412
  H       0.888623     -6.115865      9.238451
  H       1.626399     -5.056750      8.042483
  H      -0.517831     -7.187133      7.535841
  H       1.145853     -7.183046      6.963486
  H      -0.400793     -6.485674      5.147080
  H       0.752788     -5.233115      5.543775
  N      -4.333586     -2.726704      4.958204
  N      -4.841929     -1.603034      5.609190
  H      -5.018972     -0.853704      4.909038
  H      -5.732454     -1.836771      6.157607
  H      -4.132124     -1.191190      6.259543
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063736823244
  N      -3.068947     -3.599710      2.354432
  C      -2.189205     -4.503742      1.595041
  C      -1.883663     -5.771292      2.370273
  N      -3.074791     -6.209515      3.118936
  C      -4.197084     -6.665066      2.283118
  C      -5.446226     -6.586508      3.133181
  N      -5.509162     -5.265151      3.773876
  Mo     -3.788623     -4.262694      4.099371
  N      -2.507707     -5.093281      5.413009
  C      -2.904957     -6.499066      5.543232
  C      -2.735764     -7.193740      4.185868
  H      -3.957779     -6.581012      5.862976
  H      -2.311675     -7.019642      6.311347
  H      -3.385500     -8.075524      4.102789
  H      -1.703329     -7.535048      4.033873
  H      -6.308126     -6.764558      2.476076
  H      -5.447749     -7.399946      3.884095
  H      -4.290108     -5.981328      1.429713
  H      -4.027789     -7.685658      1.898602
  H      -1.221879     -4.028661      1.357615
  H      -2.655731     -4.751855      0.622087
  H      -1.105327     -5.574172      3.118380
  H      -1.515914     -6.562355      1.691371
  C       0.086380      2.099157      2.159371
  C      -1.218254      2.878533      2.310888
  C      -1.985444      2.548769      3.582405
  O      -2.274756      1.125837      3.694303
  C      -3.368927      0.694461      3.008679
  O      -4.135224      1.412689      2.377716
  N      -3.512848     -0.661800      3.168361
  C      -4.356632     -1.434028      2.274680
  C      -3.602685     -2.502338      1.465539
  C      -4.638831     -3.093321      0.447392
  C      -4.242324     -2.914934     -1.018976
  C      -3.957727     -1.444126     -1.346602
  C      -2.961920     -0.797560     -0.344650
  C      -2.452857     -1.808138      0.691366
  C     -11.116335     -0.005596      9.221397
  C     -10.824234     -1.358731      8.572251
  C      -9.363330     -1.474825      8.188651
  O      -9.162068     -2.788211      7.591080
  C      -7.953807     -3.012640      7.040723
  O      -7.046689     -2.162415      7.034535
  N      -7.877382     -4.263772      6.536513
  C      -6.734707     -4.796778      5.819363
  C      -6.859691     -4.830262      4.268414
  C      -7.997117     -5.816137      3.897719
  C      -8.580172     -5.563337      2.505152
  C      -9.325445     -4.213725      2.469165
  C      -8.738491     -3.222471      3.491796
  C      -7.235157     -3.441878      3.678403
  C      -3.322973      3.182939      7.634420
  C      -3.514448      1.728187      7.202045
  C      -2.192315      0.983580      7.204633
  O      -2.428566     -0.364992      6.721671
  C      -1.288198     -1.136721      6.565667
  O      -0.184951     -0.802813      6.972998
  N      -1.616532     -2.288833      5.941481
  C      -0.714202     -3.380374      5.684761
  C      -1.271475     -4.735258      6.157430
  C      -1.621025     -4.659196      7.660921
  C      -0.400725     -4.473084      8.567765
  C       0.707494     -5.526209      8.303332
  C       0.318982     -6.508933      7.196411
  C      -0.113171     -5.770170      5.928477
  H       0.756257      2.268364      3.013301
  H       0.621641      2.402904      1.248388
  H      -0.102653      1.018832      2.093580
  H      -1.874226      2.705016      1.446249
  H      -1.013562      3.962324      2.333719
  H      -2.931498      3.105798      3.635200
  H      -1.384512      2.764092      4.476414
  H      -2.731101     -1.154753      3.595767
  H      -4.803801     -0.720794      1.570793
  H      -5.197051     -1.905346      2.807052
  H      -4.802154     -4.155249      0.676388
  H      -5.612475     -2.600126      0.609281
  H      -5.046804     -3.297826     -1.667588
  H      -3.352200     -3.528264     -1.241239
  H      -3.571192     -1.371119     -2.373210
  H      -4.910594     -0.889450     -1.338485
  H      -3.431104      0.062385      0.156476
  H      -2.089559     -0.387363     -0.876784
  H      -1.863133     -2.562079      0.159957
  H      -1.768163     -1.320355      1.399748
  H     -10.889929      0.822995      8.534409
  H     -10.521075      0.139900     10.135548
  H     -12.174678      0.070193      9.497960
  H     -11.445546     -1.490132      7.674293
  H     -11.080118     -2.175525      9.263448
  H      -8.703725     -1.391691      9.067681
  H      -9.063681     -0.704418      7.463686
  H      -8.719860     -4.826525      6.622782
  H      -6.548101     -5.822997      6.173662
  H      -5.860815     -4.190359      6.080185
  H      -7.674724     -6.856064      4.035957
  H      -8.810250     -5.670617      4.626863
  H      -9.253454     -6.384391      2.219232
  H      -7.771119     -5.556356      1.757518
  H      -9.265682     -3.787254      1.456579
  H     -10.394150     -4.368496      2.678966
  H      -9.252775     -3.324096      4.458714
  H      -8.917092     -2.188072      3.162727
  H      -6.807619     -2.642764      4.296402
  H      -6.748104     -3.371392      2.694210
  H      -4.285780      3.709554      7.685816
  H      -2.677116      3.721996      6.925633
  H      -2.853433      3.244622      8.627387
  H      -4.223382      1.224926      7.880238
  H      -3.944604      1.690333      6.186526
  H      -1.753337      0.930278      8.213196
  H      -1.461466      1.465902      6.538341
  H      -2.533922     -2.417024      5.501593
  H       0.230264     -3.170314      6.200371
  H      -0.495385     -3.436776      4.603848
  H      -2.339071     -3.840099      7.810124
  H      -2.148806     -5.584543      7.935133
  H       0.002417     -3.458922      8.432208
  H      -0.735987     -4.523966      9.613256
  H       0.938228     -6.080300      9.224434
  H       1.641112     -5.021565      8.008948
  H      -0.491591     -7.170694      7.544015
  H       1.168418     -7.168599      6.961467
  H      -0.395853     -6.487210      5.148908
  H       0.761706     -5.231994      5.527365
  N      -4.330200     -2.727887      4.964691
  N      -4.831409     -1.604477      5.617921
  H      -4.995543     -0.847955      4.922348
  H      -5.728738     -1.830788      6.158120
  H      -4.122842     -1.203256      6.276717
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.064253935081
  N      -3.064843     -3.600335      2.364565
  C      -2.188626     -4.501051      1.595615
  C      -1.883638     -5.774552      2.361439
  N      -3.073326     -6.213456      3.114027
  C      -4.195301     -6.669097      2.278086
  C      -5.446428     -6.587344      3.124602
  N      -5.507773     -5.267709      3.771778
  Mo     -3.784311     -4.273358      4.103045
  N      -2.492614     -5.102931      5.405194
  C      -2.888454     -6.510507      5.537612
  C      -2.728664     -7.201321      4.177299
  H      -3.938600     -6.593299      5.865380
  H      -2.288674     -7.032911      6.299293
  H      -3.379586     -8.082140      4.095426
  H      -1.697059     -7.542513      4.017168
  H      -6.305733     -6.758709      2.464048
  H      -5.454260     -7.406106      3.870562
  H      -4.285735     -5.986739      1.424351
  H      -4.025234     -7.690213      1.894726
  H      -1.222537     -4.025975      1.360753
  H      -2.655533     -4.740517      0.623042
  H      -1.101870     -5.583972      3.106727
  H      -1.521797     -6.563374      1.676617
  C       0.110508      2.094966      2.119994
  C      -1.188970      2.868603      2.322101
  C      -1.913294      2.521816      3.612033
  O      -2.208516      1.099779      3.704611
  C      -3.320886      0.688682      3.037876
  O      -4.086216      1.419637      2.424055
  N      -3.479350     -0.665948      3.189905
  C      -4.343093     -1.425726      2.301269
  C      -3.608103     -2.502420      1.482324
  C      -4.661460     -3.093417      0.482439
  C      -4.299110     -2.890779     -0.991023
  C      -4.029664     -1.415062     -1.300279
  C      -2.987631     -0.792850     -0.330283
  C      -2.467671     -1.814491      0.688416
  C     -11.116229     -0.000322      9.206901
  C     -10.825935     -1.357506      8.568344
  C      -9.369161     -1.474397      8.175038
  O      -9.170286     -2.790850      7.583748
  C      -7.962870     -3.013181      7.030722
  O      -7.060663     -2.158256      7.016439
  N      -7.882798     -4.267727      6.532146
  C      -6.738852     -4.798490      5.815251
  C      -6.859597     -4.830680      4.263948
  C      -7.998626     -5.813207      3.888953
  C      -8.574560     -5.559851      2.493492
  C      -9.313914     -4.206768      2.451061
  C      -8.732291     -3.218686      3.479264
  C      -7.230866     -3.441068      3.676551
  C      -3.364323      3.172164      7.587515
  C      -3.539458      1.718038      7.149682
  C      -2.222550      0.970665      7.211765
  O      -2.443302     -0.382639      6.733079
  C      -1.291886     -1.140785      6.568895
  O      -0.194426     -0.797460      6.977077
  N      -1.606029     -2.287988      5.930966
  C      -0.702175     -3.381048      5.683183
  C      -1.261851     -4.736814      6.156132
  C      -1.621618     -4.657385      7.658493
  C      -0.408670     -4.455633      8.572015
  C       0.716397     -5.490901      8.308345
  C       0.336119     -6.489745      7.214054
  C      -0.100181     -5.769555      5.937889
  H       0.803476      2.254010      2.958492
  H       0.617246      2.411451      1.199128
  H      -0.077677      1.016165      2.043073
  H      -1.870427      2.705979      1.474180
  H      -0.984911      3.950242      2.355531
  H      -2.851788      3.084770      3.707414
  H      -1.277136      2.715131      4.487375
  H      -2.697087     -1.169883      3.601890
  H      -4.787142     -0.703016      1.603633
  H      -5.185271     -1.887276      2.842751
  H      -4.808223     -4.160523      0.699601
  H      -5.637769     -2.616418      0.675507
  H      -5.116645     -3.267647     -1.625854
  H      -3.410426     -3.494611     -1.245336
  H      -3.690803     -1.316442     -2.342299
  H      -4.981880     -0.863630     -1.232669
  H      -3.419807      0.077730      0.185655
  H      -2.123310     -0.405682     -0.891571
  H      -1.894083     -2.572092      0.141056
  H      -1.763897     -1.338963      1.388065
  H     -10.898594      0.823899      8.511236
  H     -10.511126      0.153372     10.111321
  H     -12.173668      0.071125      9.494353
  H     -11.453321     -1.501635      7.675218
  H     -11.074896     -2.167197      9.271496
  H      -8.705445     -1.383288      9.049642
  H      -9.076417     -0.708092      7.441284
  H      -8.720496     -4.829695      6.623588
  H      -6.551947     -5.824906      6.167834
  H      -5.866610     -4.190867      6.081268
  H      -7.679393     -6.854077      4.028720
  H      -8.814729     -5.664691      4.614612
  H      -9.250483     -6.378312      2.206867
  H      -7.762640     -5.558630      1.749018
  H      -9.243661     -3.780631      1.438965
  H     -10.385602     -4.356291      2.651522
  H      -9.255191     -3.320636      4.441550
  H      -8.906666     -2.183462      3.150529
  H      -6.807999     -2.646564      4.301052
  H      -6.737508     -3.364559      2.697396
  H      -4.327833      3.703750      7.586181
  H      -2.679086      3.705648      6.911215
  H      -2.947809      3.234679      8.606035
  H      -4.279374      1.216718      7.795310
  H      -3.924281      1.679185      6.118132
  H      -1.825282      0.925179      8.235854
  H      -1.465161      1.444203      6.572745
  H      -2.525570     -2.423274      5.497667
  H       0.237937     -3.168798      6.206061
  H      -0.474610     -3.435995      4.602982
  H      -2.348189     -3.843876      7.799862
  H      -2.143573     -5.586690      7.933959
  H      -0.018186     -3.435196      8.443580
  H      -0.749742     -4.516648      9.615479
  H       0.963994     -6.030902      9.233107
  H       1.638256     -4.973259      7.999618
  H      -0.470553     -7.152032      7.570213
  H       1.190014     -7.146222      6.987252
  H      -0.382414     -6.496721      5.168487
  H       0.771566     -5.233332      5.527724
  N      -4.329257     -2.742843      4.976348
  N      -4.825886     -1.621679      5.635360
  H      -4.989134     -0.856082      4.946735
  H      -5.725835     -1.846679      6.174916
  H      -4.113890     -1.226678      6.297692
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.064782814052
  N      -3.067234     -3.602771      2.369025
  C      -2.201818     -4.503156      1.587076
  C      -1.893162     -5.779646      2.346609
  N      -3.078448     -6.215912      3.108849
  C      -4.202451     -6.674161      2.277099
  C      -5.453551     -6.591285      3.126044
  N      -5.510778     -5.275881      3.779561
  Mo     -3.784118     -4.283420      4.104036
  N      -2.478230     -5.108103      5.393804
  C      -2.874054     -6.516944      5.530533
  C      -2.725814     -7.205749      4.168750
  H      -3.921672     -6.598475      5.866994
  H      -2.267438     -7.040724      6.285776
  H      -3.377811     -8.085872      4.089395
  H      -1.695537     -7.545869      3.999418
  H      -6.315436     -6.756725      2.466665
  H      -5.463899     -7.414738      3.868791
  H      -4.295279     -5.993260      1.421784
  H      -4.030711     -7.695776      1.895058
  H      -1.237193     -4.028700      1.344116
  H      -2.679901     -4.737277      0.618970
  H      -1.104039     -5.593234      3.085031
  H      -1.542112     -6.569296      1.657643
  C       0.175199      2.059201      2.121977
  C      -1.116419      2.850960      2.315461
  C      -1.846938      2.513970      3.605219
  O      -2.157331      1.095448      3.698637
  C      -3.282291      0.695446      3.049037
  O      -4.052978      1.435308      2.454450
  N      -3.452792     -0.656236      3.202129
  C      -4.332159     -1.414048      2.323031
  C      -3.610255     -2.495914      1.496642
  C      -4.673753     -3.076799      0.501745
  C      -4.335899     -2.840095     -0.972536
  C      -4.071948     -1.357540     -1.249133
  C      -2.990057     -0.770838     -0.302122
  C      -2.471155     -1.810184      0.698971
  C     -11.135735      0.004813      9.192492
  C     -10.838649     -1.360967      8.572342
  C      -9.383056     -1.470922      8.169329
  O      -9.179626     -2.790815      7.588625
  C      -7.972586     -3.010104      7.031332
  O      -7.078640     -2.149363      7.003828
  N      -7.886959     -4.266954      6.539088
  C      -6.741880     -4.797400      5.824007
  C      -6.862407     -4.836993      4.272287
  C      -8.000290     -5.823251      3.902834
  C      -8.576318     -5.579074      2.505304
  C      -9.315252     -4.225288      2.451976
  C      -8.736946     -3.231486      3.477245
  C      -7.235740     -3.450710      3.678761
  C      -3.430472      3.161966      7.524925
  C      -3.579101      1.700872      7.091708
  C      -2.264688      0.955775      7.222373
  O      -2.462209     -0.404433      6.747994
  C      -1.298370     -1.144857      6.574979
  O      -0.206891     -0.791277      6.989804
  N      -1.599104     -2.287860      5.921309
  C      -0.691384     -3.379419      5.674112
  C      -1.250981     -4.736307      6.147104
  C      -1.612543     -4.654361      7.649608
  C      -0.401754     -4.439819      8.562515
  C       0.736276     -5.462061      8.295660
  C       0.358018     -6.474717      7.213383
  C      -0.088407     -5.770286      5.931794
  H       0.866074      2.209811      2.966205
  H       0.692953      2.370142      1.204127
  H      -0.027922      0.980859      2.044920
  H      -1.798748      2.695913      1.466000
  H      -0.897868      3.931122      2.346614
  H      -2.777687      3.088208      3.699175
  H      -1.205919      2.700651      4.477967
  H      -2.667253     -1.163782      3.601437
  H      -4.777396     -0.688073      1.629947
  H      -5.169012     -1.867792      2.880770
  H      -4.809610     -4.149919      0.696247
  H      -5.651039     -2.615388      0.722266
  H      -5.164300     -3.202763     -1.601280
  H      -3.451159     -3.436309     -1.257804
  H      -3.773026     -1.225417     -2.299341
  H      -5.018420     -0.806476     -1.123949
  H      -3.385822      0.107027      0.229102
  H      -2.131475     -0.405201     -0.884736
  H      -1.906641     -2.567651      0.140835
  H      -1.757535     -1.350319      1.399319
  H     -10.927008      0.820446      8.484772
  H     -10.523896      0.175408     10.090299
  H     -12.191837      0.075159      9.485572
  H     -11.472469     -1.524857      7.685747
  H     -11.076348     -2.162153      9.289558
  H      -8.713863     -1.364725      9.036605
  H      -9.104070     -0.709353      7.424439
  H      -8.715398     -4.838333      6.648940
  H      -6.552527     -5.822634      6.179352
  H      -5.872152     -4.188037      6.093728
  H      -7.678666     -6.863777      4.047488
  H      -8.816725     -5.671463      4.628201
  H      -9.252739     -6.399548      2.225529
  H      -7.764859     -5.584244      1.760253
  H      -9.241552     -3.805579      1.436807
  H     -10.388205     -4.371962      2.649581
  H      -9.263355     -3.329813      4.438495
  H      -8.912046     -2.197474      3.143348
  H      -6.815906     -2.654443      4.302384
  H      -6.741948     -3.373529      2.699600
  H      -4.393117      3.688001      7.479369
  H      -2.724384      3.699386      6.875773
  H      -3.055829      3.231581      8.557867
  H      -4.344480      1.200369      7.707171
  H      -3.918344      1.651535      6.043450
  H      -1.917915      0.921413      8.266020
  H      -1.475655      1.421857      6.616632
  H      -2.520030     -2.423896      5.493949
  H       0.245164     -3.164616      6.201673
  H      -0.458124     -3.431679      4.594981
  H      -2.345822     -3.844729      7.787033
  H      -2.126824     -5.587217      7.929026
  H      -0.023285     -3.415099      8.436032
  H      -0.741530     -4.506715      9.606359
  H       1.001449     -5.990131      9.222959
  H       1.646967     -4.934998      7.971427
  H      -0.443705     -7.135839      7.581491
  H       1.214245     -7.129990      6.990011
  H      -0.375900     -6.506762      5.172313
  H       0.779048     -5.237599      5.508762
  N      -4.330259     -2.757182      4.984504
  N      -4.820032     -1.637330      5.648637
  H      -4.987905     -0.866119      4.967485
  H      -5.719582     -1.857724      6.189419
  H      -4.104133     -1.245457      6.309224
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065272662628
  N      -3.067932     -3.605066      2.372965
  C      -2.212975     -4.505484      1.578819
  C      -1.898917     -5.785387      2.331527
  N      -3.079259     -6.221067      3.104340
  C      -4.205210     -6.685401      2.277926
  C      -5.455850     -6.603334      3.129420
  N      -5.514101     -5.288598      3.781765
  Mo     -3.786678     -4.294292      4.102369
  N      -2.467048     -5.112508      5.384560
  C      -2.856171     -6.522912      5.525457
  C      -2.717213     -7.211062      4.162782
  H      -3.900160     -6.607491      5.871299
  H      -2.241007     -7.044651      6.274877
  H      -3.369252     -8.092025      4.087446
  H      -1.687315     -7.549460      3.985585
  H      -6.317997     -6.770373      2.472242
  H      -5.465141     -7.427034      3.873361
  H      -4.302829     -6.007179      1.420011
  H      -4.029595     -7.707554      1.898816
  H      -1.251270     -4.030737      1.327007
  H      -2.702296     -4.734969      0.615482
  H      -1.102392     -5.601799      3.062701
  H      -1.557589     -6.576053      1.638838
  C       0.230349      2.005520      2.110189
  C      -1.054693      2.805739      2.316334
  C      -1.769406      2.482172      3.619345
  O      -2.105609      1.070199      3.714622
  C      -3.252192      0.691829      3.086003
  O      -4.025543      1.445368      2.510491
  N      -3.427809     -0.661343      3.226314
  C      -4.318582     -1.406224      2.346207
  C      -3.608822     -2.489578      1.510701
  C      -4.682100     -3.058592      0.520465
  C      -4.370860     -2.783099     -0.953021
  C      -4.112129     -1.293603     -1.192714
  C      -2.988046     -0.746352     -0.270793
  C      -2.470892     -1.807173      0.709245
  C     -11.158404     -0.016431      9.193596
  C     -10.857209     -1.385071      8.581968
  C      -9.401810     -1.485199      8.172518
  O      -9.191154     -2.803494      7.591738
  C      -7.984129     -3.014221      7.029277
  O      -7.095121     -2.148805      6.995238
  N      -7.896146     -4.270443      6.535796
  C      -6.748164     -4.800411      5.823338
  C      -6.866018     -4.844002      4.271941
  C      -8.008342     -5.825253      3.903260
  C      -8.588530     -5.574694      2.509089
  C      -9.320937     -4.218112      2.460788
  C      -8.732439     -3.228556      3.483603
  C      -7.231679     -3.456227      3.677724
  C      -3.473136      3.153961      7.457720
  C      -3.603448      1.695418      7.016435
  C      -2.299101      0.948177      7.206387
  O      -2.482330     -0.415897      6.737611
  C      -1.310738     -1.142571      6.558950
  O      -0.223259     -0.777702      6.974298
  N      -1.600042     -2.283894      5.898747
  C      -0.688194     -3.373859      5.662081
  C      -1.244558     -4.730570      6.140853
  C      -1.613932     -4.643096      7.641178
  C      -0.409028     -4.409226      8.558057
  C       0.744284     -5.414382      8.296348
  C       0.377387     -6.443710      7.225208
  C      -0.075759     -5.758580      5.935675
  H       0.933698      2.165584      2.940410
  H       0.735231      2.299866      1.180684
  H       0.021940      0.928714      2.051665
  H      -1.749367      2.648347      1.477542
  H      -0.829460      3.884770      2.336961
  H      -2.686692      3.075831      3.731294
  H      -1.107660      2.653083      4.480189
  H      -2.634447     -1.175281      3.603455
  H      -4.763493     -0.673224      1.660506
  H      -5.150336     -1.856608      2.911098
  H      -4.805342     -4.137705      0.691980
  H      -5.660300     -2.613415      0.768859
  H      -5.209835     -3.129451     -1.575524
  H      -3.492341     -3.369831     -1.270716
  H      -3.855741     -1.124923     -2.249674
  H      -5.049727     -0.743131     -1.007525
  H      -3.344782      0.137695      0.277597
  H      -2.135581     -0.401155     -0.873720
  H      -1.918080     -2.564045      0.136099
  H      -1.743985     -1.364107      1.408657
  H     -10.954922      0.794485      8.478309
  H     -10.543167      0.164035     10.088660
  H     -12.211448      0.055005      9.490732
  H     -11.491833     -1.557962      7.700085
  H     -11.088282     -2.182153      9.304697
  H      -8.727585     -1.370278      9.035847
  H      -9.135634     -0.722135      7.425330
  H      -8.718555     -4.849922      6.657522
  H      -6.556613     -5.825198      6.179998
  H      -5.880034     -4.188651      6.095788
  H      -7.690249     -6.866497      4.042575
  H      -8.821318     -5.673392      4.631575
  H      -9.269604     -6.391551      2.230239
  H      -7.780069     -5.581453      1.761366
  H      -9.249994     -3.798417      1.446114
  H     -10.393168     -4.359496      2.663159
  H      -9.255247     -3.325690      4.446452
  H      -8.903276     -2.193499      3.152000
  H      -6.803540     -2.661326      4.300112
  H      -6.740779     -3.382046      2.695965
  H      -4.428970      3.685575      7.356228
  H      -2.729108      3.687728      6.849112
  H      -3.158866      3.220986      8.511109
  H      -4.396675      1.195363      7.596137
  H      -3.896026      1.648790      5.954811
  H      -1.997917      0.920990      8.263614
  H      -1.482367      1.404970      6.630921
  H      -2.524043     -2.422796      5.475944
  H       0.244892     -3.152876      6.193875
  H      -0.446807     -3.436374      4.585841
  H      -2.355955     -3.840384      7.770522
  H      -2.120250     -5.579243      7.924416
  H      -0.044210     -3.379193      8.431756
  H      -0.751148     -4.479651      9.601159
  H       1.022217     -5.928741      9.227398
  H       1.644237     -4.874372      7.961765
  H      -0.418148     -7.108411      7.602093
  H       1.240209     -7.092607      7.009328
  H      -0.359090     -6.506817      5.186193
  H       0.786596     -5.224276      5.503963
  N      -4.339121     -2.771170      4.984564
  N      -4.821076     -1.648449      5.650152
  H      -4.991739     -0.875186      4.973387
  H      -5.720518     -1.862109      6.190801
  H      -4.100544     -1.258996      6.307486
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065717365963
  N      -3.074691     -3.608415      2.372587
  C      -2.233246     -4.512369      1.568488
  C      -1.910558     -5.791180      2.318829
  N      -3.082927     -6.226736      3.106266
  C      -4.215817     -6.703630      2.292084
  C      -5.461377     -6.620876      3.152316
  N      -5.520711     -5.301546      3.791075
  Mo     -3.794429     -4.300561      4.100791
  N      -2.456594     -5.107510      5.376258
  C      -2.839460     -6.517685      5.526204
  C      -2.705526     -7.211008      4.166452
  H      -3.881008     -6.604667      5.878643
  H      -2.218157     -7.033392      6.274757
  H      -3.352879     -8.097680      4.099473
  H      -1.673389     -7.542512      3.983978
  H      -6.328711     -6.799685      2.503341
  H      -5.462017     -7.434779      3.905639
  H      -4.323986     -6.033730      1.427886
  H      -4.038540     -7.727629      1.921034
  H      -1.275650     -4.037917      1.301331
  H      -2.738728     -4.743278      0.612578
  H      -1.105560     -5.605595      3.040811
  H      -1.578711     -6.584788      1.625158
  C       0.291329      1.943954      2.121029
  C      -0.983794      2.761826      2.322256
  C      -1.703143      2.452424      3.626132
  O      -2.056788      1.045770      3.726357
  C      -3.206102      0.680320      3.095495
  O      -3.978123      1.447960      2.535313
  N      -3.399755     -0.667572      3.234883
  C      -4.303590     -1.398920      2.357808
  C      -3.609357     -2.486285      1.517310
  C      -4.696559     -3.040368      0.533998
  C      -4.418129     -2.730192     -0.938331
  C      -4.148303     -1.236057     -1.143662
  C      -2.981334     -0.731145     -0.252350
  C      -2.471727     -1.811432      0.710665
  C     -11.183631     -0.024128      9.195492
  C     -10.875556     -1.391668      8.588291
  C      -9.420996     -1.482758      8.176094
  O      -9.201704     -2.801806      7.594432
  C      -7.993973     -3.010436      7.030117
  O      -7.107773     -2.141768      6.990944
  N      -7.906335     -4.265031      6.535196
  C      -6.757009     -4.796340      5.826880
  C      -6.871958     -4.847869      4.275883
  C      -8.017027     -5.825701      3.909015
  C      -8.588065     -5.580713      2.509909
  C      -9.313037     -4.220201      2.448237
  C      -8.725979     -3.226481      3.468026
  C      -7.227317     -3.459980      3.672624
  C      -3.531374      3.129475      7.434937
  C      -3.637754      1.677948      6.972227
  C      -2.338091      0.935968      7.204943
  O      -2.504710     -0.429315      6.733879
  C      -1.327035     -1.142120      6.547074
  O      -0.241876     -0.772098      6.969817
  N      -1.605184     -2.278549      5.873620
  C      -0.686099     -3.362705      5.645171
  C      -1.235245     -4.719414      6.129984
  C      -1.603490     -4.630317      7.628900
  C      -0.400128     -4.378112      8.545009
  C       0.770422     -5.360801      8.276181
  C       0.408840     -6.407778      7.219037
  C      -0.062143     -5.741972      5.924923
  H       0.997218      2.099170      2.951869
  H       0.799393      2.228860      1.189882
  H       0.068782      0.868346      2.066873
  H      -1.681261      2.608366      1.483866
  H      -0.745951      3.838454      2.336190
  H      -2.612884      3.057877      3.733070
  H      -1.042852      2.619153      4.488584
  H      -2.608058     -1.189390      3.601554
  H      -4.746111     -0.661604      1.676513
  H      -5.131210     -1.843468      2.929488
  H      -4.809444     -4.123658      0.685896
  H      -5.672570     -2.606265      0.810185
  H      -5.276899     -3.051029     -1.549599
  H      -3.554985     -3.319015     -1.292893
  H      -3.930755     -1.037090     -2.202543
  H      -5.068777     -0.677754     -0.906194
  H      -3.293763      0.161844      0.307361
  H      -2.134112     -0.412134     -0.876822
  H      -1.933155     -2.567775      0.124639
  H      -1.731458     -1.382539      1.405307
  H     -10.987560      0.786270      8.478518
  H     -10.565993      0.161035     10.085275
  H     -12.237434      0.042120      9.498587
  H     -11.511122     -1.572732      7.706747
  H     -11.099939     -2.188565      9.315642
  H      -8.747079     -1.360911      9.037489
  H      -9.164434     -0.720455      7.428824
  H      -8.724423     -4.852671      6.669632
  H      -6.563208     -5.818619      6.188750
  H      -5.890632     -4.181677      6.097063
  H      -7.704582     -6.867728      4.056372
  H      -8.832621     -5.664836      4.632508
  H      -9.271562     -6.395912      2.231903
  H      -7.774600     -5.595991      1.767050
  H      -9.233518     -3.807987      1.430858
  H     -10.387611     -4.354173      2.644797
  H      -9.253934     -3.316042      4.429094
  H      -8.890872     -2.192685      3.129326
  H      -6.800785     -2.664584      4.294716
  H      -6.727529     -3.391930      2.695495
  H      -4.481821      3.661624      7.286824
  H      -2.754933      3.668168      6.870592
  H      -3.274523      3.187805      8.503754
  H      -4.453035      1.169130      7.514485
  H      -3.888981      1.643427      5.900573
  H      -2.073721      0.910545      8.271631
  H      -1.503002      1.393368      6.656746
  H      -2.531353     -2.421204      5.455213
  H       0.244097     -3.134082      6.179312
  H      -0.437385     -3.439835      4.572770
  H      -2.354367     -3.836680      7.756263
  H      -2.098510     -5.570528      7.915865
  H      -0.055538     -3.339521      8.422879
  H      -0.737523     -4.459324      9.589693
  H       1.074572     -5.860764      9.207007
  H       1.652907     -4.803243      7.922800
  H      -0.375457     -7.078493      7.609823
  H       1.278223     -7.048143      7.004448
  H      -0.346530     -6.503121      5.187988
  H       0.791878     -5.206179      5.477680
  N      -4.352338     -2.782941      4.984568
  N      -4.827132     -1.657401      5.652625
  H      -5.000879     -0.883455      4.978183
  H      -5.725706     -1.867682      6.192405
  H      -4.100894     -1.270996      6.305618
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066111042317
  N      -3.077972     -3.610341      2.374221
  C      -2.247337     -4.517918      1.563216
  C      -1.920433     -5.796122      2.311005
  N      -3.087257     -6.232927      3.106304
  C      -4.225550     -6.714279      2.300038
  C      -5.464942     -6.632247      3.168451
  N      -5.527587     -5.306926      3.795648
  Mo     -3.802761     -4.305230      4.100450
  N      -2.451432     -5.107862      5.368175
  C      -2.829722     -6.517323      5.523713
  C      -2.700366     -7.213968      4.165359
  H      -3.869510     -6.607143      5.881209
  H      -2.203782     -7.028784      6.271714
  H      -3.345198     -8.103034      4.104336
  H      -1.667491     -7.542461      3.978856
  H      -6.335856     -6.822426      2.525756
  H      -5.454663     -7.437713      3.929599
  H      -4.341772     -6.047278      1.434719
  H      -4.048691     -7.738643      1.930184
  H      -1.291433     -4.045263      1.284908
  H      -2.765025     -4.749479      0.611857
  H      -1.110673     -5.610229      3.027804
  H      -1.594012     -6.590471      1.615793
  C       0.348277      1.891273      2.125615
  C      -0.915985      2.724369      2.332168
  C      -1.633049      2.425870      3.639515
  O      -2.003438      1.023944      3.744884
  C      -3.164871      0.672393      3.124420
  O      -3.934822      1.449370      2.574280
  N      -3.359761     -0.679689      3.249898
  C      -4.279218     -1.390095      2.373124
  C      -3.605255     -2.483190      1.524337
  C      -4.705742     -3.023473      0.548038
  C      -4.457320     -2.681204     -0.921919
  C      -4.179558     -1.184886     -1.096291
  C      -2.972024     -0.720575     -0.238823
  C      -2.468137     -1.820572      0.707324
  C     -11.199775     -0.038281      9.205027
  C     -10.886848     -1.405444      8.598351
  C      -9.433227     -1.487853      8.179436
  O      -9.213606     -2.803883      7.594309
  C      -8.006960     -3.013059      7.028183
  O      -7.122062     -2.142675      6.987473
  N      -7.919791     -4.265448      6.529752
  C      -6.767430     -4.796489      5.826521
  C      -6.878510     -4.849934      4.276083
  C      -8.023787     -5.825646      3.906464
  C      -8.589389     -5.578831      2.505762
  C      -9.313251     -4.218330      2.444056
  C      -8.726459     -3.225514      3.464546
  C      -7.228009     -3.460826      3.669531
  C      -3.585048      3.117849      7.388974
  C      -3.672451      1.664353      6.925953
  C      -2.376117      0.925913      7.199696
  O      -2.526200     -0.442005      6.729209
  C      -1.344845     -1.143160      6.533578
  O      -0.263208     -0.766317      6.952265
  N      -1.614778     -2.276836      5.850589
  C      -0.689993     -3.356178      5.629746
  C      -1.232431     -4.713636      6.122086
  C      -1.601548     -4.623812      7.620029
  C      -0.401801     -4.344680      8.534163
  C       0.791399     -5.296243      8.255866
  C       0.438946     -6.366934      7.220215
  C      -0.054603     -5.730283      5.920043
  H       1.062170      2.041140      2.951239
  H       0.851761      2.167941      1.188985
  H       0.113127      0.817304      2.076036
  H      -1.619934      2.575373      1.498136
  H      -0.667143      3.798655      2.340562
  H      -2.535430      3.042264      3.747773
  H      -0.971855      2.587762      4.501984
  H      -2.559677     -1.208556      3.592009
  H      -4.717104     -0.644016      1.698526
  H      -5.107309     -1.828233      2.947560
  H      -4.807020     -4.110228      0.681659
  H      -5.678834     -2.598833      0.848283
  H      -5.331722     -2.979963     -1.521190
  H      -3.608519     -3.268555     -1.308420
  H      -4.002429     -0.956718     -2.156767
  H      -5.082865     -0.622252     -0.808350
  H      -3.240722      0.180402      0.330429
  H      -2.132068     -0.426678     -0.885485
  H      -1.952782     -2.580067      0.104429
  H      -1.707944     -1.407831      1.391530
  H     -11.008724      0.772618      8.486875
  H     -10.582472      0.151277     10.095598
  H     -12.253389      0.027163      9.508658
  H     -11.524477     -1.588402      7.718361
  H     -11.105849     -2.204288      9.324753
  H      -8.754651     -1.365528      9.035989
  H      -9.184890     -0.722756      7.428191
  H      -8.736232     -4.857566      6.670436
  H      -6.572745     -5.816976      6.191584
  H      -5.902593     -4.178869      6.094598
  H      -7.714222     -6.867685      4.055167
  H      -8.840966     -5.663075      4.627111
  H      -9.271926     -6.393273      2.223103
  H      -7.772166     -5.592557      1.766826
  H      -9.231536     -3.805531      1.427425
  H     -10.387895     -4.352316      2.638729
  H      -9.252317     -3.316769      4.426355
  H      -8.891047     -2.191626      3.127033
  H      -6.799518     -2.663957      4.290358
  H      -6.725376     -3.398770      2.692966
  H      -4.531147      3.643658      7.215141
  H      -2.798122      3.660925      6.845843
  H      -3.356547      3.180015      8.460541
  H      -4.502586      1.155262      7.445348
  H      -3.890481      1.628716      5.845367
  H      -2.143341      0.905186      8.276312
  H      -1.526183      1.383578      6.674056
  H      -2.542291     -2.425268      5.438055
  H       0.238809     -3.120142      6.163620
  H      -0.436570     -3.448428      4.559350
  H      -2.367253     -3.844715      7.746560
  H      -2.078849     -5.572022      7.910768
  H      -0.084623     -3.295720      8.415935
  H      -0.733793     -4.439476      9.580589
  H       1.129007     -5.774538      9.186237
  H       1.649923     -4.717885      7.877231
  H      -0.329577     -7.044831      7.629110
  H       1.317623     -6.994977      7.008258
  H      -0.340280     -6.508637      5.202846
  H       0.789156     -5.196599      5.451590
  N      -4.365451     -2.795024      4.992896
  N      -4.835376     -1.670859      5.667642
  H      -5.010891     -0.895177      4.996406
  H      -5.733401     -1.884161      6.206861
  H      -4.104823     -1.288994      6.317950
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066548958224
  N      -3.085002     -3.614800      2.370135
  C      -2.259724     -4.527017      1.560193
  C      -1.931494     -5.801686      2.311602
  N      -3.095294     -6.238890      3.109503
  C      -4.235669     -6.721297      2.308447
  C      -5.468941     -6.640315      3.182103
  N      -5.537351     -5.308794      3.799609
  Mo     -3.813432     -4.305872      4.097650
  N      -2.450222     -5.101080      5.357804
  C      -2.829785     -6.507945      5.524439
  C      -2.704862     -7.213616      4.169894
  H      -3.869299     -6.596341      5.885113
  H      -2.202399     -7.014045      6.275477
  H      -3.349162     -8.102653      4.116304
  H      -1.672927     -7.542553      3.982961
  H      -6.339496     -6.839552      2.542662
  H      -5.449095     -7.440385      3.948195
  H      -4.356470     -6.054925      1.444235
  H      -4.060175     -7.745989      1.938030
  H      -1.304108     -4.056333      1.275916
  H      -2.781669     -4.763010      0.611731
  H      -1.120962     -5.613059      3.026886
  H      -1.605264     -6.597167      1.617853
  C       0.402803      1.850649      2.130929
  C      -0.851159      2.694595      2.357333
  C      -1.561325      2.391588      3.666332
  O      -1.946437      0.991919      3.761488
  C      -3.114122      0.657150      3.141690
  O      -3.879109      1.448270      2.604559
  N      -3.323089     -0.693874      3.256022
  C      -4.256564     -1.384681      2.381583
  C      -3.602310     -2.481943      1.523377
  C      -4.712988     -3.007857      0.550764
  C      -4.492450     -2.627718     -0.914388
  C      -4.208117     -1.129916     -1.051373
  C      -2.961931     -0.709436     -0.229719
  C      -2.464652     -1.832469      0.696979
  C     -11.226431     -0.057993      9.221307
  C     -10.903036     -1.422938      8.613224
  C      -9.451125     -1.491099      8.184068
  O      -9.226655     -2.804792      7.596881
  C      -8.022657     -3.009473      7.024618
  O      -7.139629     -2.138034      6.981080
  N      -7.933936     -4.261569      6.525038
  C      -6.777834     -4.792805      5.828234
  C      -6.887768     -4.853368      4.278216
  C      -8.028890     -5.834584      3.911093
  C      -8.586649     -5.599846      2.504817
  C      -9.316428     -4.242864      2.432311
  C      -8.741153     -3.242735      3.452902
  C      -7.241965     -3.467193      3.664989
  C      -3.609606      3.109228      7.353315
  C      -3.681191      1.656453      6.889108
  C      -2.393993      0.920377      7.195844
  O      -2.530839     -0.446462      6.721892
  C      -1.349854     -1.140275      6.516138
  O      -0.267438     -0.766920      6.936621
  N      -1.619090     -2.269128      5.822795
  C      -0.693936     -3.348159      5.611852
  C      -1.234356     -4.702664      6.112742
  C      -1.602803     -4.607024      7.609010
  C      -0.405173     -4.306657      8.520421
  C       0.806317     -5.230313      8.233793
  C       0.461825     -6.324842      7.220237
  C      -0.055612     -5.718396      5.913844
  H       1.128678      1.988511      2.948503
  H       0.896032      2.128950      1.188977
  H       0.157567      0.778631      2.077179
  H      -1.564485      2.558610      1.528266
  H      -0.592831      3.766952      2.371807
  H      -2.457682      3.016323      3.785759
  H      -0.896256      2.540118      4.528578
  H      -2.526620     -1.232442      3.589370
  H      -4.691905     -0.630696      1.714778
  H      -5.085278     -1.816660      2.960274
  H      -4.799830     -4.098226      0.660103
  H      -5.683611     -2.595740      0.874490
  H      -5.380610     -2.903454     -1.502732
  H      -3.656576     -3.210102     -1.333180
  H      -4.074491     -0.866751     -2.110475
  H      -5.093407     -0.568373     -0.708630
  H      -3.185184      0.197338      0.349816
  H      -2.131479     -0.439450     -0.898924
  H      -1.979995     -2.595470      0.074576
  H      -1.682536     -1.441606      1.368919
  H     -11.044758      0.754255      8.501256
  H     -10.610381      0.139632     10.113524
  H     -12.279311      0.001558      9.525283
  H     -11.544274     -1.609148      7.737340
  H     -11.110481     -2.225514      9.337873
  H      -8.766039     -1.365280      9.035197
  H      -9.214350     -0.723708      7.430404
  H      -8.747285     -4.855128      6.671151
  H      -6.580947     -5.810610      6.200619
  H      -5.914954     -4.170640      6.090722
  H      -7.718183     -6.875299      4.071251
  H      -8.850351     -5.666829      4.625844
  H      -9.263479     -6.419024      2.221603
  H      -7.763973     -5.613541      1.771613
  H      -9.229258     -3.833160      1.414483
  H     -10.391603     -4.381846      2.619912
  H      -9.267381     -3.335824      4.414558
  H      -8.912375     -2.210861      3.111779
  H      -6.820934     -2.665223      4.284511
  H      -6.734684     -3.408589      2.690765
  H      -4.544856      3.640354      7.126426
  H      -2.789392      3.642481      6.848084
  H      -3.440317      3.177380      8.439906
  H      -4.525302      1.146346      7.384057
  H      -3.866453      1.623999      5.804392
  H      -2.188072      0.898085      8.276385
  H      -1.534699      1.381228      6.690934
  H      -2.547934     -2.419331      5.415896
  H       0.234537     -3.108896      6.144353
  H      -0.438315     -3.453739      4.543968
  H      -2.379519     -3.838640      7.732718
  H      -2.066122     -5.560051      7.904931
  H      -0.111668     -3.251597      8.405244
  H      -0.730373     -4.412418      9.566749
  H       1.174713     -5.685538      9.164132
  H       1.642450     -4.634743      7.831274
  H      -0.290124     -7.009609      7.648301
  H       1.349518     -6.940708      7.009520
  H      -0.346850     -6.514393      5.218140
  H       0.778960     -5.191541      5.421623
  N      -4.379859     -2.800722      4.994154
  N      -4.843554     -1.675722      5.672292
  H      -5.015751     -0.899938      5.000718
  H      -5.742507     -1.890637      6.208733
  H      -4.111358     -1.297015      6.322565
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066919865176
  N      -3.086328     -3.618848      2.368161
  C      -2.261541     -4.534964      1.561662
  C      -1.937222     -5.808879      2.314962
  N      -3.101478     -6.246390      3.110601
  C      -4.242972     -6.724668      2.311595
  C      -5.471949     -6.644701      3.190258
  N      -5.545900     -5.306581      3.797781
  Mo     -3.822578     -4.306596      4.094995
  N      -2.452991     -5.100707      5.348295
  C      -2.835948     -6.505333      5.523953
  C      -2.711992     -7.217292      4.172024
  H      -3.875831     -6.592096      5.884387
  H      -2.209830     -7.008023      6.278531
  H      -3.355830     -8.105819      4.122975
  H      -1.680641     -7.547479      3.986476
  H      -6.341747     -6.852030      2.553804
  H      -5.443195     -7.440279      3.961059
  H      -4.366152     -6.055016      1.450662
  H      -4.070258     -7.749178      1.937468
  H      -1.304508     -4.068018      1.280166
  H      -2.778486     -4.771254      0.612454
  H      -1.129065     -5.620809      3.032238
  H      -1.607713     -6.603169      1.620822
  C       0.446562      1.830598      2.111132
  C      -0.800602      2.674499      2.368712
  C      -1.491411      2.362323      3.684730
  O      -1.882742      0.963287      3.769921
  C      -3.055564      0.641676      3.152438
  O      -3.815074      1.442887      2.622950
  N      -3.279924     -0.705884      3.261368
  C      -4.227013     -1.380290      2.389793
  C      -3.594442     -2.483300      1.521679
  C      -4.719287     -2.998762      0.558088
  C      -4.529643     -2.587971     -0.904483
  C      -4.229151     -1.092514     -1.011401
  C      -2.946780     -0.712723     -0.229444
  C      -2.456439     -1.851791      0.681656
  C     -11.244691     -0.090416      9.251757
  C     -10.917096     -1.447210      8.634992
  C      -9.469444     -1.506627      8.196440
  O      -9.238304     -2.820918      7.605405
  C      -8.038089     -3.016837      7.024640
  O      -7.158011     -2.141055      6.980376
  N      -7.947173     -4.267784      6.519978
  C      -6.787399     -4.794513      5.825384
  C      -6.895954     -4.852244      4.275496
  C      -8.037512     -5.830914      3.903444
  C      -8.584170     -5.597112      2.492872
  C      -9.312590     -4.239554      2.415803
  C      -8.747324     -3.242210      3.443800
  C      -7.249102     -3.464008      3.666535
  C      -3.637489      3.107212      7.314995
  C      -3.690584      1.650066      6.854624
  C      -2.411303      0.914509      7.200373
  O      -2.534689     -0.450293      6.718112
  C      -1.353053     -1.139221      6.503991
  O      -0.267668     -0.768438      6.920035
  N      -1.625773     -2.264266      5.802085
  C      -0.701660     -3.345775      5.599389
  C      -1.242098     -4.697493      6.108808
  C      -1.612573     -4.592309      7.603511
  C      -0.418306     -4.267572      8.511107
  C       0.812156     -5.161579      8.217912
  C       0.479344     -6.282741      7.231377
  C      -0.062408     -5.713050      5.917745
  H       1.188295      1.962342      2.913227
  H       0.919597      2.113061      1.160944
  H       0.200101      0.760827      2.055552
  H      -1.527389      2.547359      1.550598
  H      -0.539648      3.745522      2.389018
  H      -2.384009      2.989148      3.824371
  H      -0.814809      2.499167      4.540349
  H      -2.490657     -1.253284      3.596059
  H      -4.659868     -0.617381      1.730931
  H      -5.058366     -1.808029      2.970504
  H      -4.794383     -4.091207      0.646254
  H      -5.686226     -2.599003      0.907113
  H      -5.437206     -2.838668     -1.475791
  H      -3.709804     -3.170580     -1.358443
  H      -4.136488     -0.800145     -2.067995
  H      -5.092823     -0.531677     -0.616220
  H      -3.122598      0.201213      0.356993
  H      -2.128217     -0.470701     -0.924712
  H      -2.005565     -2.620340      0.043392
  H      -1.654059     -1.483289      1.338575
  H     -11.074706      0.727194      8.534401
  H     -10.625407      0.105982     10.138124
  H     -12.297344     -0.045534      9.564861
  H     -11.562143     -1.633889      7.761729
  H     -11.113405     -2.254750      9.359541
  H      -8.780221     -1.378965      9.046667
  H      -9.240453     -0.737423      7.446702
  H      -8.756679     -4.861829      6.669194
  H      -6.589573     -5.811904      6.198704
  H      -5.925715     -4.168446      6.084501
  H      -7.730682     -6.871715      4.068851
  H      -8.863665     -5.659136      4.611913
  H      -9.259457     -6.415409      2.204101
  H      -7.755583     -5.611871      1.766554
  H      -9.214938     -3.826737      1.400310
  H     -10.389566     -4.379409      2.592734
  H      -9.278693     -3.339784      4.402275
  H      -8.918857     -2.209889      3.104545
  H      -6.835812     -2.664683      4.292594
  H      -6.733281     -3.401174      2.698479
  H      -4.567812      3.629508      7.062256
  H      -2.809302      3.644945      6.830988
  H      -3.495089      3.182634      8.401539
  H      -4.548616      1.139900      7.324292
  H      -3.840121      1.613617      5.763504
  H      -2.235818      0.889561      8.286897
  H      -1.538956      1.377780      6.720091
  H      -2.557170     -2.415562      5.398981
  H       0.227575     -3.103534      6.129178
  H      -0.445856     -3.462809      4.531625
  H      -2.400846     -3.834481      7.720917
  H      -2.061567     -5.549277      7.907466
  H      -0.148876     -3.207618      8.397150
  H      -0.737209     -4.383481      9.556857
  H       1.209738     -5.588607      9.149207
  H       1.624671     -4.551089      7.790193
  H      -0.254280     -6.973072      7.681251
  H       1.376985     -6.885116      7.023526
  H      -0.358536     -6.528927      5.247836
  H       0.762420     -5.196072      5.399477
  N      -4.393808     -2.806108      4.997979
  N      -4.853266     -1.680599      5.681139
  H      -5.021038     -0.903497      5.010944
  H      -5.755047     -1.898534      6.213612
  H      -4.121753     -1.304894      6.333486
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.067179332021
  N      -3.091425     -3.630318      2.363647
  C      -2.276249     -4.552547      1.553796
  C      -1.949722     -5.822892      2.312301
  N      -3.111367     -6.257395      3.112768
  C      -4.256919     -6.737653      2.320238
  C      -5.482060     -6.654225      3.203546
  N      -5.554322     -5.312181      3.800299
  Mo     -3.830286     -4.312180      4.091780
  N      -2.453711     -5.100061      5.338275
  C      -2.841177     -6.502703      5.526566
  C      -2.718635     -7.222278      4.178343
  H      -3.881411     -6.585080      5.887696
  H      -2.216062     -7.001484      6.284335
  H      -3.360435     -8.112821      4.135630
  H      -1.687036     -7.550795      3.992967
  H      -6.355434     -6.868029      2.573230
  H      -5.448551     -7.443169      3.979303
  H      -4.383088     -6.070142      1.458557
  H      -4.088358     -7.763243      1.948370
  H      -1.317942     -4.091585      1.262738
  H      -2.801287     -4.790547      0.607788
  H      -1.139700     -5.631705      3.027106
  H      -1.620416     -6.618388      1.619669
  C       0.484374      1.822646      2.124128
  C      -0.758538      2.670739      2.384939
  C      -1.455293      2.347465      3.695217
  O      -1.846891      0.947697      3.767426
  C      -3.025433      0.634042      3.158606
  O      -3.787637      1.441381      2.641679
  N      -3.251120     -0.715182      3.257502
  C      -4.209546     -1.382388      2.392512
  C      -3.591329     -2.488527      1.519769
  C      -4.721455     -2.994791      0.558052
  C      -4.552452     -2.544153     -0.897020
  C      -4.243677     -1.048173     -0.964586
  C      -2.935170     -0.705662     -0.211620
  C      -2.451684     -1.865644      0.678053
  C     -11.249135     -0.097282      9.263265
  C     -10.914504     -1.456018      8.648405
  C      -9.470690     -1.511605      8.197788
  O      -9.243316     -2.826314      7.612185
  C      -8.047698     -3.017754      7.023118
  O      -7.170784     -2.140054      6.971986
  N      -7.955207     -4.270254      6.521474
  C      -6.795108     -4.795685      5.828027
  C      -6.903619     -4.855741      4.277224
  C      -8.045285     -5.834321      3.905803
  C      -8.580067     -5.610822      2.488725
  C      -9.305316     -4.251319      2.395106
  C      -8.751754     -3.249691      3.425327
  C      -7.255540     -3.468450      3.664028
  C      -3.655933      3.098010      7.288127
  C      -3.698914      1.639620      6.833292
  C      -2.427283      0.904507      7.202390
  O      -2.539477     -0.459334      6.715720
  C      -1.355783     -1.140971      6.490967
  O      -0.269917     -0.772578      6.907578
  N      -1.627636     -2.261835      5.781724
  C      -0.703996     -3.344995      5.584167
  C      -1.245546     -4.693096      6.100833
  C      -1.617600     -4.579368      7.594707
  C      -0.427043     -4.233548      8.499098
  C       0.822173     -5.098303      8.191280
  C       0.497535     -6.243967      7.234538
  C      -0.066921     -5.711145      5.916145
  H       1.224495      1.939675      2.930162
  H       0.963081      2.114168      1.178681
  H       0.230709      0.754686      2.056541
  H      -1.483132      2.557868      1.563445
  H      -0.491018      3.739830      2.417004
  H      -2.348055      2.972058      3.836453
  H      -0.781369      2.476527      4.553626
  H      -2.461443     -1.265666      3.588333
  H      -4.641801     -0.614758      1.738251
  H      -5.039720     -1.807000      2.979245
  H      -4.779837     -4.090713      0.616575
  H      -5.689335     -2.618795      0.931244
  H      -5.470182     -2.774489     -1.460776
  H      -3.741828     -3.117922     -1.379153
  H      -4.183687     -0.719612     -2.011893
  H      -5.090236     -0.496835     -0.521238
  H      -3.073849      0.207285      0.385751
  H      -2.128977     -0.479086     -0.925656
  H      -2.027205     -2.636188      0.023987
  H      -1.634023     -1.523891      1.330726
  H     -11.088611      0.718978      8.543389
  H     -10.627358      0.107685     10.147474
  H     -12.301129     -0.059697      9.578860
  H     -11.564557     -1.649214      7.780393
  H     -11.100727     -2.261442      9.374705
  H      -8.774371     -1.378690      9.040511
  H      -9.250140     -0.745367      7.438968
  H      -8.759889     -4.865160      6.678607
  H      -6.596324     -5.811549      6.203605
  H      -5.934748     -4.167283      6.084449
  H      -7.741586     -6.874993      4.082670
  H      -8.876522     -5.653877      4.606848
  H      -9.255072     -6.429760      2.201401
  H      -7.745879     -5.634032      1.768877
  H      -9.194271     -3.843415      1.378489
  H     -10.385204     -4.388089      2.559757
  H      -9.293100     -3.343972      4.378992
  H      -8.921475     -2.218668      3.080268
  H      -6.851662     -2.668278      4.293030
  H      -6.730176     -3.403721      2.701531
  H      -4.576479      3.622610      6.999276
  H      -2.808601      3.629122      6.829106
  H      -3.552502      3.178730      8.380774
  H      -4.563937      1.129327      7.288983
  H      -3.828909      1.599031      5.741419
  H      -2.273045      0.876745      8.290877
  H      -1.546167      1.369240      6.740061
  H      -2.559781     -2.414824      5.384598
  H       0.225196     -3.099861      6.111951
  H      -0.449965     -3.466307      4.517202
  H      -2.415333     -3.830103      7.705336
  H      -2.055400     -5.538795      7.907024
  H      -0.181066     -3.165409      8.394198
  H      -0.739980     -4.368255      9.546456
  H       1.252894     -5.495959      9.120493
  H       1.607747     -4.476497      7.732999
  H      -0.220356     -6.934269      7.707073
  H       1.401906     -6.837071      7.029683
  H      -0.371357     -6.545130      5.274586
  H       0.747981     -5.208131      5.369901
  N      -4.403594     -2.814068      4.997668
  N      -4.857032     -1.686857      5.683362
  H      -5.027522     -0.907066      5.014717
  H      -5.759142     -1.905277      6.219993
  H      -4.122044     -1.312045      6.332840
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063359635422
  N      -3.092778     -3.628635      2.361634
  C      -2.276262     -4.551758      1.555696
  C      -1.958666     -5.825218      2.310233
  N      -3.123607     -6.254607      3.105932
  C      -4.263385     -6.731942      2.307301
  C      -5.491710     -6.643932      3.183263
  N      -5.567907     -5.299807      3.779443
  Mo     -3.842580     -4.305794      4.085418
  N      -2.467603     -5.093537      5.332336
  C      -2.854785     -6.497512      5.522556
  C      -2.737628     -7.218848      4.173095
  H      -3.893704     -6.579177      5.888021
  H      -2.227265     -6.996364      6.278014
  H      -3.384131     -8.104441      4.130599
  H      -1.709298     -7.553389      3.986851
  H      -6.360356     -6.857363      2.549541
  H      -5.461998     -7.433863      3.958793
  H      -4.383045     -6.063471      1.447421
  H      -4.093844     -7.757720      1.934960
  H      -1.319051     -4.091416      1.273180
  H      -2.792223     -4.785823      0.609486
  H      -1.151385     -5.639158      3.026950
  H      -1.631554     -6.621537      1.617106
  C       0.566354      1.743397      2.171964
  C      -0.644786      2.631718      2.439548
  C      -1.355728      2.314222      3.737912
  O      -1.787317      0.916261      3.791209
  C      -2.970160      0.627284      3.174347
  O      -3.715918      1.452531      2.664514
  N      -3.224783     -0.716843      3.267174
  C      -4.197554     -1.375183      2.403331
  C      -3.590822     -2.484143      1.520567
  C      -4.726239     -2.988737      0.567562
  C      -4.566287     -2.540013     -0.877567
  C      -4.246670     -1.050968     -0.946684
  C      -2.928418     -0.720755     -0.222329
  C      -2.449020     -1.873917      0.668992
  C     -11.244493     -0.153206      9.332229
  C     -10.921306     -1.494641      8.699841
  C      -9.481189     -1.540216      8.234523
  O      -9.248340     -2.846176      7.629792
  C      -8.055700     -3.035060      7.030936
  O      -7.187503     -2.145304      6.977405
  N      -7.964950     -4.276190      6.510634
  C      -6.804721     -4.797027      5.812497
  C      -6.917644     -4.853657      4.262672
  C      -8.052305     -5.839046      3.887128
  C      -8.590658     -5.612883      2.474216
  C      -9.327151     -4.263547      2.391161
  C      -8.778349     -3.265210      3.426523
  C      -7.280801     -3.467573      3.657443
  C      -3.695431      3.117709      7.233916
  C      -3.734214      1.671273      6.748287
  C      -2.465802      0.916304      7.190136
  O      -2.576341     -0.443326      6.688188
  C      -1.386485     -1.123191      6.457405
  O      -0.299917     -0.751410      6.856039
  N      -1.645616     -2.239054      5.759186
  C      -0.723717     -3.328080      5.567176
  C      -1.259274     -4.676930      6.093855
  C      -1.626064     -4.552817      7.587756
  C      -0.432858     -4.171459      8.474668
  C       0.845602     -5.009102      8.165479
  C       0.522529     -6.187072      7.242377
  C      -0.078617     -5.695384      5.913793
  H       1.315020      1.829681      2.969886
  H       1.061082      2.023477      1.239384
  H       0.263381      0.686764      2.098014
  H      -1.374770      2.551861      1.622716
  H      -0.334311      3.693327      2.482646
  H      -2.232531      2.966354      3.882823
  H      -0.674058      2.417377      4.597436
  H      -2.443820     -1.279875      3.597839
  H      -4.636764     -0.603741      1.758963
  H      -5.021889     -1.804632      2.993687
  H      -4.791051     -4.080292      0.619580
  H      -5.683909     -2.614206      0.945279
  H      -5.486360     -2.768299     -1.425863
  H      -3.767743     -3.108667     -1.362871
  H      -4.201544     -0.711910     -1.986182
  H      -5.077847     -0.505085     -0.485428
  H      -3.045554      0.193919      0.368639
  H      -2.133509     -0.511666     -0.955538
  H      -2.032965     -2.651852      0.013399
  H      -1.622660     -1.536349      1.315215
  H     -11.087453      0.667010      8.618661
  H     -10.615714      0.038674     10.206686
  H     -12.290784     -0.121474      9.664066
  H     -11.577863     -1.678172      7.841156
  H     -11.100950     -2.305145      9.421634
  H      -8.779922     -1.417471      9.072003
  H      -9.268285     -0.763645      7.490945
  H      -8.763120     -4.882891      6.676359
  H      -6.602485     -5.814335      6.185230
  H      -5.944204     -4.168299      6.067004
  H      -7.741177     -6.876124      4.056923
  H      -8.882572     -5.669868      4.588520
  H      -9.258759     -6.435427      2.181550
  H      -7.757505     -5.622494      1.756214
  H      -9.222225     -3.848208      1.379273
  H     -10.404498     -4.412833      2.555623
  H      -9.314366     -3.374136      4.378222
  H      -8.958349     -2.234998      3.092547
  H      -6.878043     -2.664629      4.289555
  H      -6.763362     -3.392771      2.690523
  H      -4.612467      3.652240      6.897244
  H      -2.796209      3.646001      6.814321
  H      -3.648717      3.180857      8.355054
  H      -4.657038      1.168402      7.158937
  H      -3.800848      1.643148      5.621583
  H      -2.366415      0.883050      8.310578
  H      -1.534498      1.364735      6.763630
  H      -2.586473     -2.409673      5.373931
  H       0.205806     -3.081074      6.082626
  H      -0.479219     -3.459827      4.502769
  H      -2.441171     -3.816290      7.694608
  H      -2.040869     -5.519745      7.915879
  H      -0.213423     -3.099903      8.356220
  H      -0.736639     -4.304236      9.520977
  H       1.315535     -5.379971      9.105072
  H       1.613465     -4.368139      7.668934
  H      -0.177450     -6.882110      7.746999
  H       1.436696     -6.769302      7.038662
  H      -0.398293     -6.553235      5.301432
  H       0.725413     -5.203391      5.328461
  N      -4.417243     -2.816849      5.001871
  N      -4.878681     -1.677522      5.666722
  H      -5.045010     -0.902276      4.990716
  H      -5.785948     -1.891400      6.196759
  H      -4.145945     -1.298508      6.321415
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066028923505
  N      -3.086427     -3.633158      2.355767
  C      -2.273917     -4.559235      1.549169
  C      -1.957182     -5.831948      2.304112
  N      -3.121482     -6.259375      3.102941
  C      -4.263451     -6.739794      2.308428
  C      -5.490349     -6.648266      3.187141
  N      -5.562011     -5.303629      3.779280
  Mo     -3.836199     -4.307884      4.080340
  N      -2.464713     -5.094507      5.329940
  C      -2.852667     -6.497290      5.521052
  C      -2.733694     -7.220353      4.172963
  H      -3.892224     -6.576402      5.884908
  H      -2.226391     -6.995384      6.278007
  H      -3.378484     -8.107330      4.131972
  H      -1.704514     -7.553107      3.986978
  H      -6.361243     -6.862850      2.557043
  H      -5.460070     -7.434699      3.965685
  H      -4.386189     -6.073777      1.446585
  H      -4.094715     -7.766160      1.938561
  H      -1.317586     -4.100845      1.263675
  H      -2.792151     -4.794293      0.605029
  H      -1.149436     -5.644572      3.019399
  H      -1.631191     -6.629755      1.612350
  C       0.546826      1.761640      2.141545
  C      -0.679420      2.637767      2.414594
  C      -1.384587      2.320720      3.727127
  O      -1.801745      0.922473      3.784431
  C      -2.980544      0.625637      3.165273
  O      -3.729532      1.444488      2.654029
  N      -3.223429     -0.717673      3.258339
  C      -4.193111     -1.379777      2.395260
  C      -3.584765     -2.488286      1.513511
  C      -4.721556     -2.994234      0.557849
  C      -4.561036     -2.543672     -0.889434
  C      -4.240977     -1.052461     -0.960891
  C      -2.920845     -0.722057     -0.230730
  C      -2.441292     -1.874373      0.661957
  C     -11.250430     -0.142241      9.317641
  C     -10.927401     -1.487832      8.689122
  C      -9.483774     -1.529998      8.228424
  O      -9.245584     -2.837127      7.625930
  C      -8.045540     -3.038481      7.034173
  O      -7.174217     -2.151664      6.983058
  N      -7.954206     -4.275139      6.512150
  C      -6.796141     -4.797196      5.812247
  C      -6.909749     -4.852471      4.263171
  C      -8.049731     -5.832060      3.890875
  C      -8.590760     -5.602553      2.479984
  C      -9.319615     -4.249486      2.399000
  C      -8.761940     -3.254417      3.431875
  C      -7.265087     -3.464702      3.656129
  C      -3.691665      3.110324      7.283796
  C      -3.725116      1.650379      6.829240
  C      -2.458444      0.917711      7.199307
  O      -2.571904     -0.443653      6.695980
  C      -1.382538     -1.121310      6.455934
  O      -0.298189     -0.740905      6.858209
  N      -1.634196     -2.241901      5.753436
  C      -0.713782     -3.332571      5.559932
  C      -1.255510     -4.677888      6.090208
  C      -1.625639     -4.543665      7.580959
  C      -0.434152     -4.173056      8.479299
  C       0.825918     -5.018884      8.185975
  C       0.503379     -6.196367      7.256239
  C      -0.082834     -5.704460      5.921275
  H       1.295760      1.859673      2.938432
  H       1.036289      2.037779      1.198458
  H       0.261560      0.707241      2.076269
  H      -1.410029      2.549448      1.594959
  H      -0.385275      3.699161      2.453988
  H      -2.271256      2.967382      3.874734
  H      -0.698472      2.430689      4.589153
  H      -2.441260     -1.276821      3.589325
  H      -4.634201     -0.610006      1.751148
  H      -5.014409     -1.812832      2.984222
  H      -4.785685     -4.086973      0.609994
  H      -5.682402     -2.623663      0.936596
  H      -5.482113     -2.774223     -1.438464
  H      -3.761091     -3.110142     -1.372577
  H      -4.191445     -0.709611     -2.003698
  H      -5.077524     -0.506924     -0.501895
  H      -3.041523      0.190127      0.362489
  H      -2.124025     -0.509324     -0.964259
  H      -2.020869     -2.649176      0.007626
  H      -1.617749     -1.536705      1.311711
  H     -11.088965      0.673819      8.599312
  H     -10.624970      0.054482     10.196875
  H     -12.292521     -0.104566      9.646112
  H     -11.584029     -1.674411      7.829559
  H     -11.107111     -2.299137      9.413788
  H      -8.785266     -1.405191      9.065257
  H      -9.271150     -0.753886      7.486160
  H      -8.754066     -4.891025      6.683043
  H      -6.594821     -5.814411      6.183380
  H      -5.934412     -4.170607      6.065471
  H      -7.744297     -6.870807      4.059891
  H      -8.876763     -5.658471      4.594572
  H      -9.264421     -6.421822      2.189992
  H      -7.759895     -5.616071      1.759004
  H      -9.214460     -3.835192      1.386927
  H     -10.397007     -4.392237      2.566221
  H      -9.295104     -3.360932      4.384790
  H      -8.937058     -2.223598      3.098994
  H      -6.852857     -2.659578      4.283940
  H      -6.751377     -3.396219      2.684221
  H      -4.607807      3.627776      6.998360
  H      -2.857438      3.656641      6.834757
  H      -3.588516      3.183986      8.359183
  H      -4.583112      1.130993      7.273166
  H      -3.853050      1.611649      5.750981
  H      -2.315655      0.878349      8.282945
  H      -1.571081      1.390267      6.752482
  H      -2.574451     -2.415376      5.377114
  H       0.217033     -3.086660      6.074553
  H      -0.474417     -3.463271      4.495666
  H      -2.429450     -3.799704      7.677626
  H      -2.054226     -5.502037      7.909404
  H      -0.198840     -3.112125      8.362387
  H      -0.739439     -4.297799      9.520562
  H       1.277253     -5.386116      9.125552
  H       1.598668     -4.387623      7.704398
  H      -0.204702     -6.886948      7.752672
  H       1.412768     -6.784415      7.060193
  H      -0.406988     -6.566261      5.310923
  H       0.726900     -5.219074      5.337257
  N      -4.408463     -2.827359      5.005258
  N      -4.876572     -1.681916      5.658115
  H      -5.046436     -0.912900      4.977468
  H      -5.783421     -1.890979      6.187033
  H      -4.143653     -1.297109      6.309818
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063023467754
  N      -3.078066     -3.641444      2.351575
  C      -2.269382     -4.566430      1.534798
  C      -1.946765     -5.839167      2.296459
  N      -3.110145     -6.270174      3.103750
  C      -4.259528     -6.750590      2.314016
  C      -5.482935     -6.664383      3.201154
  N      -5.549359     -5.321174      3.792274
  Mo     -3.819127     -4.323149      4.080808
  N      -2.446121     -5.110322      5.328760
  C      -2.835823     -6.510664      5.521686
  C      -2.717923     -7.233649      4.175532
  H      -3.874654     -6.589284      5.886493
  H      -2.208878     -7.008232      6.278511
  H      -3.364226     -8.123741      4.137564
  H      -1.685732     -7.566464      3.989106
  H      -6.359041     -6.879584      2.574127
  H      -5.448355     -7.453663      3.980084
  H      -4.388072     -6.081492      1.450528
  H      -4.094294     -7.777028      1.942646
  H      -1.305328     -4.110124      1.238626
  H      -2.801015     -4.801095      0.585045
  H      -1.131149     -5.650494      3.009660
  H      -1.622642     -6.635537      1.601609
  C       0.482277      1.837188      2.139823
  C      -0.759250      2.670777      2.402957
  C      -1.447742      2.321377      3.707069
  O      -1.820783      0.925254      3.779316
  C      -2.995485      0.618422      3.170562
  O      -3.760445      1.431875      2.653977
  N      -3.221828     -0.730737      3.260122
  C      -4.183104     -1.389060      2.394999
  C      -3.580347     -2.493022      1.513439
  C      -4.726023     -2.986624      0.559152
  C      -4.588801     -2.502239     -0.913574
  C      -4.282370     -1.000486     -0.951546
  C      -2.947635     -0.694447     -0.207310
  C      -2.453465     -1.867883      0.667024
  C     -11.258544     -0.098580      9.246769
  C     -10.903141     -1.473808      8.641106
  C      -9.457126     -1.517667      8.188447
  O      -9.224105     -2.833079      7.611261
  C      -8.036107     -3.008957      7.017912
  O      -7.161781     -2.132453      6.959387
  N      -7.943637     -4.268549      6.520559
  C      -6.783128     -4.802161      5.831041
  C      -6.895196     -4.863799      4.279488
  C      -8.044492     -5.838981      3.918763
  C      -8.589561     -5.613607      2.504057
  C      -9.308341     -4.247492      2.414780
  C      -8.742357     -3.246791      3.442036
  C      -7.245239     -3.473128      3.667094
  C      -3.647090      3.108582      7.262538
  C      -3.684872      1.644488      6.815947
  C      -2.420804      0.904726      7.199191
  O      -2.533063     -0.458697      6.711055
  C      -1.342914     -1.133936      6.488792
  O      -0.254892     -0.741059      6.911818
  N      -1.610529     -2.266639      5.757537
  C      -0.688926     -3.356431      5.567762
  C      -1.241040     -4.698184      6.092980
  C      -1.633597     -4.571270      7.582546
  C      -0.461073     -4.211949      8.509563
  C       0.786678     -5.065642      8.214717
  C       0.486883     -6.224059      7.265657
  C      -0.066273     -5.720938      5.936453
  H       1.216734      1.955321      2.953984
  H       0.946803      2.152242      1.191740
  H       0.255014      0.756683      2.063788
  H      -1.475522      2.563302      1.574216
  H      -0.506792      3.747106      2.447617
  H      -2.330581      2.919798      3.844282
  H      -0.792400      2.447630      4.555258
  H      -2.437643     -1.288013      3.597266
  H      -4.617797     -0.615729      1.749638
  H      -5.010028     -1.816978      2.979030
  H      -4.778515     -4.088493      0.601795
  H      -5.701176     -2.619163      0.969020
  H      -5.525819     -2.711983     -1.469996
  H      -3.775189     -3.074587     -1.438177
  H      -4.248015     -0.641767     -2.006105
  H      -5.125427     -0.444188     -0.465970
  H      -3.064582      0.215794      0.409511
  H      -2.157750     -0.473756     -0.933381
  H      -2.038120     -2.629333      0.006439
  H      -1.638773     -1.543915      1.317201
  H     -11.112345      0.720277      8.522372
  H     -10.632648      0.121821     10.133566
  H     -12.315333     -0.076086      9.561096
  H     -11.558058     -1.683811      7.770868
  H     -11.075448     -2.277738      9.374735
  H      -8.749668     -1.370029      9.028933
  H      -9.252905     -0.744820      7.421421
  H      -8.737101     -4.863375      6.686702
  H      -6.586223     -5.818401      6.210060
  H      -5.920845     -4.175676      6.084439
  H      -7.746546     -6.882685      4.095387
  H      -8.868634     -5.652232      4.627590
  H      -9.270403     -6.431487      2.223020
  H      -7.761239     -5.640693      1.776366
  H      -9.201904     -3.840298      1.395343
  H     -10.386778     -4.378170      2.587526
  H      -9.278712     -3.340556      4.401341
  H      -8.910393     -2.211749      3.099258
  H      -6.831446     -2.671771      4.291807
  H      -6.728290     -3.410639      2.696798
  H      -4.569200      3.632062      6.963498
  H      -2.800474      3.634555      6.803065
  H      -3.546288      3.197705      8.361997
  H      -4.550430      1.137364      7.263081
  H      -3.803370      1.593784      5.720343
  H      -2.276251      0.877539      8.282861
  H      -1.541526      1.359710      6.745931
  H      -2.544588     -2.425179      5.376495
  H       0.244874     -3.110538      6.099950
  H      -0.438703     -3.481169      4.495526
  H      -2.435700     -3.827016      7.675467
  H      -2.071547     -5.531846      7.894928
  H      -0.212115     -3.136719      8.418742
  H      -0.792639     -4.356991      9.558150
  H       1.200309     -5.444258      9.138013
  H       1.561508     -4.447890      7.769445
  H      -0.229454     -6.911474      7.733636
  H       1.394832     -6.812737      7.079636
  H      -0.370562     -6.572333      5.322607
  H       0.745837     -5.234651      5.378750
  N      -4.393789     -2.835552      5.003719
  N      -4.858442     -1.700235      5.669349
  H      -5.032819     -0.927617      4.996261
  H      -5.762421     -1.917211      6.204057
  H      -4.131229     -1.312407      6.319977
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063399981665
  N      -3.090032     -3.639264      2.356389
  C      -2.281052     -4.566290      1.544036
  C      -1.960585     -5.836819      2.308185
  N      -3.124655     -6.265113      3.112226
  C      -4.272536     -6.747254      2.322122
  C      -5.495997     -6.657680      3.206906
  N      -5.560756     -5.313434      3.793153
  Mo     -3.834399     -4.314729      4.084121
  N      -2.466480     -5.100431      5.334257
  C      -2.856025     -6.500595      5.528721
  C      -2.733812     -7.225957      4.185798
  H      -3.895650     -6.578967      5.890750
  H      -2.230975     -6.996748      6.287998
  H      -3.378217     -8.117385      4.147809
  H      -1.700842     -7.557373      4.003320
  H      -6.374075     -6.874630      2.581102
  H      -5.462551     -7.442620      3.988036
  H      -4.399094     -6.081093      1.456871
  H      -4.108577     -7.774958      1.954146
  H      -1.315772     -4.111191      1.247439
  H      -2.812491     -4.803169      0.594952
  H      -1.146630     -5.647731      3.022233
  H      -1.635718     -6.634446      1.615789
  C       0.517764      1.810741      2.074992
  C      -0.746868      2.651034      2.372583
  C      -1.428760      2.333790      3.717826
  O      -1.815442      0.931765      3.777745
  C      -3.000382      0.627741      3.160006
  O      -3.759494      1.443810      2.641944
  N      -3.232293     -0.720691      3.252751
  C      -4.190273     -1.383898      2.390013
  C      -3.581760     -2.487162      1.516364
  C      -4.711961     -2.972263      0.549694
  C      -4.545674     -2.509101     -0.901562
  C      -4.205185     -1.014911     -0.941419
  C      -2.903900     -0.695557     -0.195029
  C      -2.438846     -1.870500      0.688928
  C     -11.257645     -0.136284      9.298855
  C     -10.910575     -1.495140      8.675511
  C      -9.469779     -1.540906      8.215497
  O      -9.240424     -2.848904      7.625659
  C      -8.053064     -3.021515      7.029830
  O      -7.179217     -2.141745      6.973676
  N      -7.959088     -4.276201      6.523260
  C      -6.797767     -4.801838      5.830310
  C      -6.908664     -4.858895      4.278839
  C      -8.052600     -5.834748      3.911693
  C      -8.581385     -5.614105      2.490617
  C      -9.302619     -4.248074      2.387459
  C      -8.757463     -3.246264      3.421376
  C      -7.261347     -3.470717      3.667275
  C      -3.651448      3.108230      7.268553
  C      -3.699001      1.652021      6.815995
  C      -2.433080      0.904466      7.202754
  O      -2.548731     -0.454467      6.708355
  C      -1.360484     -1.132841      6.488571
  O      -0.274003     -0.756999      6.902846
  N      -1.631198     -2.255514      5.768952
  C      -0.711311     -3.345389      5.574583
  C      -1.260025     -4.687886      6.097014
  C      -1.639555     -4.565305      7.591043
  C      -0.457968     -4.200639      8.498368
  C       0.813121     -5.048640      8.178251
  C       0.503717     -6.209600      7.240463
  C      -0.078702     -5.705613      5.920740
  H       1.273675      1.934612      2.871353
  H       0.981533      2.093544      1.102320
  H       0.287874      0.753578      2.017396
  H      -1.485997      2.538098      1.553215
  H      -0.493803      3.711566      2.403614
  H      -2.340665      2.972132      3.885514
  H      -0.722722      2.453659      4.585245
  H      -2.451304     -1.276265      3.596940
  H      -4.625193     -0.612881      1.739579
  H      -5.017565     -1.816467      2.976699
  H      -4.782494     -4.068828      0.587503
  H      -5.672638     -2.591455      0.935304
  H      -5.470310     -2.716716     -1.467091
  H      -3.745996     -3.096591     -1.398262
  H      -4.141706     -0.682516     -1.953544
  H      -5.015658     -0.453924     -0.499442
  H      -3.028263      0.223383      0.396474
  H      -2.102024     -0.480521     -0.903238
  H      -2.024701     -2.649731      0.034346
  H      -1.618671     -1.548541      1.351526
  H     -11.110477      0.687649      8.584830
  H     -10.629409      0.068957     10.180631
  H     -12.314475     -0.116641      9.619037
  H     -11.566578     -1.692201      7.808686
  H     -11.085130     -2.302787      9.400337
  H      -8.764756     -1.404171      9.055050
  H      -9.261957     -0.764632      7.455323
  H      -8.752206     -4.873334      6.688213
  H      -6.599646     -5.817141      6.203956
  H      -5.935375     -4.175161      6.086350
  H      -7.752322     -6.877443      4.094416
  H      -8.885667     -5.646190      4.612882
  H      -9.257020     -6.431681      2.204582
  H      -7.742947     -5.644786      1.772422
  H      -9.180062     -3.843818      1.368598
  H     -10.384912     -4.377098      2.544616
  H      -9.309681     -3.339596      4.373280
  H      -8.925242     -2.212348      3.074600
  H      -6.862790     -2.674731      4.296765
  H      -6.731696     -3.402857      2.707383
  H      -4.568668      3.637068      6.969403
  H      -2.796061      3.630737      6.810671
  H      -3.554541      3.189609      8.372806
  H      -4.575952      1.148137      7.263751
  H      -3.814776      1.606836      5.711070
  H      -2.292402      0.869543      8.297860
  H      -1.543321      1.358212      6.751288
  H      -2.565377     -2.416453      5.389831
  H       0.224597     -3.100225      6.101949
  H      -0.466142     -3.466976      4.501515
  H      -2.446293     -3.823251      7.693702
  H      -2.066468     -5.528988      7.909755
  H      -0.227910     -3.115190      8.400962
  H      -0.777567     -4.352633      9.554617
  H       1.262648     -5.432159      9.106438
  H       1.582235     -4.417754      7.701206
  H      -0.200636     -6.902878      7.725310
  H       1.416973     -6.792156      7.037084
  H      -0.384429     -6.553647      5.308892
  H       0.722446     -5.214026      5.352939
  N      -4.409950     -2.828218      5.008081
  N      -4.877448     -1.689625      5.660867
  H      -5.052884     -0.923948      4.979807
  H      -5.779388     -1.903830      6.198796
  H      -4.151917     -1.296528      6.307798
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063775895728
  N      -3.085632     -3.644209      2.355325
  C      -2.275035     -4.575651      1.554441
  C      -1.963812     -5.844791      2.318812
  N      -3.131196     -6.265752      3.113590
  C      -4.271713     -6.745834      2.317617
  C      -5.501196     -6.648337      3.191850
  N      -5.569712     -5.301934      3.778729
  Mo     -3.840765     -4.307868      4.080327
  N      -2.477694     -5.092360      5.336963
  C      -2.873853     -6.494187      5.533012
  C      -2.749806     -7.223232      4.189581
  H      -3.915328     -6.566998      5.891942
  H      -2.254070     -6.992321      6.294646
  H      -3.394916     -8.109473      4.148065
  H      -1.721014     -7.557491      4.011872
  H      -6.372313     -6.862798      2.562256
  H      -5.474921     -7.432427      3.972986
  H      -4.389016     -6.082432      1.453806
  H      -4.105460     -7.774403      1.952371
  H      -1.314535     -4.123857      1.269179
  H      -2.791724     -4.813644      0.609915
  H      -1.159039     -5.656172      3.036590
  H      -1.636151     -6.645691      1.632471
  C       0.525543      1.813492      2.179560
  C      -0.703021      2.666033      2.408834
  C      -1.424442      2.343704      3.695004
  O      -1.839090      0.940666      3.754110
  C      -3.004123      0.626210      3.130687
  O      -3.747018      1.427666      2.603911
  N      -3.232876     -0.718383      3.232627
  C      -4.188650     -1.389334      2.374473
  C      -3.574402     -2.499939      1.507769
  C      -4.700476     -3.002514      0.548902
  C      -4.528682     -2.556922     -0.887256
  C      -4.200217     -1.067113     -0.963596
  C      -2.879002     -0.732195     -0.224801
  C      -2.419547     -1.892101      0.668432
  C     -11.237375     -0.168072      9.358813
  C     -10.919898     -1.501170      8.716591
  C      -9.482353     -1.553947      8.253954
  O      -9.253669     -2.858843      7.642807
  C      -8.055015     -3.051790      7.042621
  O      -7.181068     -2.166355      6.997504
  N      -7.961983     -4.286958      6.515982
  C      -6.805932     -4.801036      5.809335
  C      -6.919118     -4.846940      4.260328
  C      -8.062743     -5.819213      3.882145
  C      -8.594084     -5.587088      2.467429
  C      -9.316331     -4.228642      2.379960
  C      -8.767908     -3.239056      3.420816
  C      -7.272536     -3.457549      3.662185
  C      -3.654853      3.107966      7.287842
  C      -3.708112      1.663404      6.815499
  C      -2.444065      0.911764      7.185924
  O      -2.569239     -0.444519      6.677681
  C      -1.384538     -1.131956      6.446310
  O      -0.304524     -0.777701      6.839518
  N      -1.640445     -2.236112      5.755673
  C      -0.724452     -3.331885      5.565749
  C      -1.268508     -4.673806      6.097647
  C      -1.631822     -4.534793      7.590899
  C      -0.434433     -4.169830      8.477300
  C       0.834054     -5.019156      8.170941
  C       0.505153     -6.196679      7.247963
  C      -0.092149     -5.699536      5.919544
  H       1.248683      1.923531      2.993345
  H       1.024925      2.094081      1.253903
  H       0.250966      0.744020      2.112738
  H      -1.406530      2.565947      1.578454
  H      -0.421528      3.736155      2.448510
  H      -2.311528      2.984140      3.823837
  H      -0.751818      2.461196      4.559235
  H      -2.453869     -1.267417      3.582608
  H      -4.622481     -0.625513      1.719711
  H      -5.016503     -1.822884      2.963022
  H      -4.764237     -4.096342      0.600403
  H      -5.656163     -2.633004      0.915718
  H      -5.442855     -2.785046     -1.439583
  H      -3.737201     -3.130737     -1.356689
  H      -4.143159     -0.736102     -2.017170
  H      -5.041347     -0.508759     -0.513258
  H      -2.998374      0.193477      0.358823
  H      -2.066484     -0.527635     -0.950666
  H      -2.003682     -2.680058      0.019738
  H      -1.592931     -1.561033      1.327933
  H     -11.075270      0.652960      8.650312
  H     -10.611850      0.015377     10.235087
  H     -12.278118     -0.132425      9.685793
  H     -11.572540     -1.675556      7.858652
  H     -11.105809     -2.314626      9.433158
  H      -8.790828     -1.438472      9.094110
  H      -9.258047     -0.781471      7.517078
  H      -8.769123     -4.899696      6.679672
  H      -6.606740     -5.819993      6.170064
  H      -5.941371     -4.175412      6.066348
  H      -7.762686     -6.859623      4.054336
  H      -8.894042     -5.639233      4.581373
  H      -9.269946     -6.402139      2.174501
  H      -7.759163     -5.607660      1.750106
  H      -9.198597     -3.814148      1.369611
  H     -10.397313     -4.364099      2.536989
  H      -9.314010     -3.344134      4.367295
  H      -8.937511     -2.207317      3.087234
  H      -6.871852     -2.664401      4.300208
  H      -6.747094     -3.378364      2.703262
  H      -4.567445      3.637920      7.006574
  H      -2.804451      3.648156      6.841168
  H      -3.552615      3.161705      8.370944
  H      -4.583007      1.151693      7.257400
  H      -3.832540      1.639426      5.727165
  H      -2.301113      0.861743      8.280860
  H      -1.544417      1.375608      6.738483
  H      -2.581963     -2.411045      5.384206
  H       0.206330     -3.086277      6.078227
  H      -0.488205     -3.459179      4.500337
  H      -2.432324     -3.786329      7.688789
  H      -2.060782     -5.488723      7.927362
  H      -0.205705     -3.110299      8.355827
  H      -0.731376     -4.296977      9.519223
  H       1.303173     -5.390165      9.116957
  H       1.607170     -4.386121      7.670614
  H      -0.200142     -6.887246      7.751874
  H       1.415355     -6.784802      7.041335
  H      -0.414208     -6.557005      5.308170
  H       0.712004     -5.211462      5.335266
  N      -4.413762     -2.821553      4.997738
  N      -4.879902     -1.669217      5.628610
  H      -5.047290     -0.908916      4.934698
  H      -5.786288     -1.865688      6.164469
  H      -4.148132     -1.279547      6.275283
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.064125543703
  N      -3.078125     -3.638159      2.343744
  C      -2.270906     -4.564369      1.532335
  C      -1.949006     -5.834935      2.292930
  N      -3.112670     -6.262544      3.096724
  C      -4.259843     -6.744770      2.306858
  C      -5.485759     -6.656011      3.191245
  N      -5.555723     -5.313041      3.783537
  Mo     -3.823200     -4.314345      4.072866
  N      -2.448376     -5.100031      5.323869
  C      -2.841087     -6.500687      5.517504
  C      -2.718327     -7.223655      4.171142
  H      -3.880727     -6.577028      5.879643
  H      -2.216611     -6.998558      6.275929
  H      -3.359231     -8.115949      4.131427
  H      -1.683625     -7.550870      3.986602
  H      -6.359669     -6.871171      2.565805
  H      -5.451972     -7.444386      3.969954
  H      -4.387851     -6.078582      1.444330
  H      -4.091274     -7.770826      1.937147
  H      -1.315451     -4.109449      1.240110
  H      -2.793933     -4.800639      0.591223
  H      -1.139425     -5.644473      3.006396
  H      -1.622046     -6.633651      1.602341
  C       0.528846      1.763208      2.102817
  C      -0.699591      2.633216      2.415610
  C      -1.374237      2.303125      3.739519
  O      -1.789190      0.910779      3.792186
  C      -2.981248      0.618837      3.182654
  O      -3.750687      1.438906      2.683222
  N      -3.207911     -0.724909      3.263465
  C      -4.182067     -1.382522      2.393435
  C      -3.577178     -2.492003      1.504902
  C      -4.723288     -2.995757      0.553309
  C      -4.579557     -2.526018     -0.913053
  C      -4.267046     -1.034597     -0.983011
  C      -2.937220     -0.716899     -0.238868
  C      -2.439000     -1.870251      0.645542
  C     -11.246348     -0.110186      9.283457
  C     -10.913652     -1.468510      8.672451
  C      -9.469046     -1.509974      8.208361
  O      -9.233831     -2.829787      7.625200
  C      -8.035931     -3.036161      7.030284
  O      -7.166011     -2.147370      6.969220
  N      -7.940672     -4.282905      6.522611
  C      -6.784924     -4.806739      5.819794
  C      -6.901760     -4.859103      4.269217
  C      -8.047187     -5.837257      3.899068
  C      -8.595160     -5.610705      2.486277
  C      -9.319022     -4.253462      2.403830
  C      -8.755573     -3.256592      3.436507
  C      -7.259180     -3.468205      3.664093
  C      -3.717131      3.118987      7.340829
  C      -3.730817      1.651309      6.854918
  C      -2.447880      0.925694      7.222811
  O      -2.558074     -0.438905      6.707434
  C      -1.368195     -1.113769      6.472593
  O      -0.285725     -0.713636      6.893543
  N      -1.618642     -2.247043      5.738918
  C      -0.693747     -3.337577      5.548014
  C      -1.240534     -4.680848      6.083138
  C      -1.621711     -4.537031      7.571151
  C      -0.438295     -4.173807      8.486496
  C       0.802346     -5.024872      8.207971
  C       0.486375     -6.200264      7.273559
  C      -0.073394     -5.712729      5.932050
  H       1.298292      1.850971      2.891370
  H       0.992919      2.038080      1.152456
  H       0.238194      0.702527      2.026178
  H      -1.446602      2.557307      1.604300
  H      -0.409573      3.697908      2.470221
  H      -2.253483      2.939203      3.913315
  H      -0.674064      2.399474      4.580381
  H      -2.423890     -1.287819      3.597762
  H      -4.620510     -0.605348      1.754866
  H      -5.008168     -1.818451      2.973146
  H      -4.775031     -4.092924      0.606656
  H      -5.697590     -2.635180      0.951852
  H      -5.514457     -2.742840     -1.459794
  H      -3.775657     -3.096301     -1.421070
  H      -4.218441     -0.680698     -2.060433
  H      -5.125429     -0.476572     -0.513982
  H      -3.063657      0.175840      0.366132
  H      -2.151220     -0.489989     -0.977462
  H      -2.013767     -2.634250     -0.014852
  H      -1.620168     -1.537270      1.296630
  H     -11.098532      0.705139      8.551420
  H     -10.613500      0.102330     10.159958
  H     -12.288797     -0.081098      9.612472
  H     -11.575586     -1.673530      7.812844
  H     -11.084542     -2.275885      9.412931
  H      -8.767543     -1.368538      9.043670
  H      -9.260658     -0.741668      7.446424
  H      -8.745711     -4.890894      6.691956
  H      -6.583373     -5.827313      6.188001
  H      -5.921614     -4.180447      6.073511
  H      -7.745430     -6.877911      4.071637
  H      -8.870820     -5.656633      4.603241
  H      -9.274342     -6.430956      2.202852
  H      -7.771455     -5.630047      1.758922
  H      -9.216812     -3.840618      1.390718
  H     -10.395737     -4.392440      2.573207
  H      -9.286473     -3.359928      4.389856
  H      -8.930797     -2.225259      3.101489
  H      -6.850443     -2.662551      4.298582
  H      -6.743320     -3.393218      2.693863
  H      -4.652652      3.629258      7.050645
  H      -2.870686      3.674302      6.899473
  H      -3.621381      3.193921      8.433737
  H      -4.598721      1.123783      7.290375
  H      -3.850277      1.609546      5.762678
  H      -2.304905      0.888255      8.308998
  H      -1.556213      1.399847      6.778279
  H      -2.559625     -2.419020      5.371646
  H       0.233940     -3.084525      6.067292
  H      -0.450538     -3.467348      4.480761
  H      -2.418923     -3.788283      7.655454
  H      -2.062960     -5.489472      7.899749
  H      -0.188209     -3.120144      8.379867
  H      -0.753634     -4.301315      9.522048
  H       1.225285     -5.385564      9.145825
  H       1.579749     -4.409781      7.745716
  H      -0.234644     -6.878527      7.757220
  H       1.387537     -6.796458      7.091655
  H      -0.395049     -6.579045      5.326286
  H       0.742472     -5.235440      5.355390
  N      -4.408173     -2.841246      5.006871
  N      -4.883192     -1.699357      5.658923
  H      -5.065853     -0.926916      4.981216
  H      -5.786877     -1.915204      6.198134
  H      -4.153262     -1.307813      6.308696
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063591699648
  N      -3.080446     -3.647747      2.346780
  C      -2.273429     -4.578094      1.537526
  C      -1.958243     -5.848981      2.303062
  N      -3.125288     -6.272520      3.105546
  C      -4.271271     -6.751916      2.313328
  C      -5.496270     -6.659427      3.194158
  N      -5.562608     -5.315420      3.783594
  Mo     -3.832705     -4.319186      4.075064
  N      -2.466975     -5.108182      5.330203
  C      -2.860062     -6.506418      5.525053
  C      -2.737471     -7.233162      4.181833
  H      -3.900286     -6.580180      5.885153
  H      -2.238143     -7.003690      6.286297
  H      -3.382587     -8.123951      4.142961
  H      -1.703398     -7.565361      4.001007
  H      -6.369511     -6.873222      2.565869
  H      -5.466070     -7.448699      3.972695
  H      -4.394130     -6.084746      1.449213
  H      -4.107342     -7.779812      1.944962
  H      -1.307702     -4.126656      1.243908
  H      -2.801222     -4.814264      0.588565
  H      -1.146398     -5.660028      3.019448
  H      -1.632818     -6.649111      1.612949
  C       0.487395      1.844567      2.140289
  C      -0.752201      2.672144      2.408183
  C      -1.438086      2.323217      3.708867
  O      -1.818874      0.929559      3.782814
  C      -2.986655      0.618825      3.168337
  O      -3.750308      1.431980      2.647956
  N      -3.212271     -0.731808      3.253866
  C      -4.173696     -1.391863      2.386398
  C      -3.570502     -2.499016      1.505125
  C      -4.711377     -2.989765      0.546893
  C      -4.554856     -2.524486     -0.910071
  C      -4.210768     -1.038980     -0.958238
  C      -2.902509     -0.724151     -0.223270
  C      -2.429822     -1.888397      0.661421
  C     -11.260713     -0.146329      9.308256
  C     -10.907548     -1.510718      8.683282
  C      -9.463024     -1.549177      8.223081
  O      -9.229834     -2.855758      7.630826
  C      -8.046012     -3.024781      7.029151
  O      -7.174299     -2.147466      6.973076
  N      -7.954992     -4.279475      6.519860
  C      -6.795149     -4.808423      5.824459
  C      -6.907556     -4.857855      4.272983
  C      -8.059225     -5.825611      3.904673
  C      -8.596655     -5.592528      2.490719
  C      -9.308814     -4.225076      2.404364
  C      -8.746364     -3.232947      3.439017
  C      -7.251073     -3.463069      3.669955
  C      -3.617690      3.116626      7.275557
  C      -3.672988      1.664727      6.820832
  C      -2.419597      0.910980      7.191060
  O      -2.548637     -0.443360      6.691177
  C      -1.365329     -1.123289      6.471205
  O      -0.271254     -0.730929      6.893948
  N      -1.632163     -2.254683      5.746169
  C      -0.714713     -3.348752      5.559155
  C      -1.261415     -4.689577      6.091601
  C      -1.649208     -4.558108      7.582516
  C      -0.472976     -4.182053      8.496410
  C       0.797829     -5.021703      8.193077
  C       0.499096     -6.191852      7.260781
  C      -0.077785     -5.704054      5.931935
  H       1.225660      1.966573      2.943055
  H       0.948761      2.152373      1.192115
  H       0.252725      0.767077      2.071397
  H      -1.471933      2.564848      1.587292
  H      -0.495261      3.747550      2.452318
  H      -2.315465      2.921379      3.851175
  H      -0.777664      2.446841      4.545759
  H      -2.432493     -1.288533      3.601053
  H      -4.609802     -0.618217      1.743442
  H      -5.000023     -1.827889      2.965515
  H      -4.780948     -4.084355      0.588343
  H      -5.675392     -2.614969      0.943116
  H      -5.484752     -2.730472     -1.464833
  H      -3.758092     -3.106539     -1.416494
  H      -4.150867     -0.705831     -1.968748
  H      -5.012898     -0.484329     -0.513549
  H      -3.019005      0.191238      0.377464
  H      -2.110696     -0.509939     -0.945474
  H      -2.016614     -2.661646      0.008902
  H      -1.613048     -1.564192      1.314213
  H     -11.116544      0.678105      8.592473
  H     -10.632157      0.063534     10.195262
  H     -12.316748     -0.127591      9.628595
  H     -11.564533     -1.709412      7.816327
  H     -11.077045     -2.319374      9.404457
  H      -8.752135     -1.409443      9.060746
  H      -9.261964     -0.769747      7.466032
  H      -8.746638     -4.871863      6.683665
  H      -6.600410     -5.827937      6.194293
  H      -5.930408     -4.186864      6.081291
  H      -7.766770     -6.869179      4.077993
  H      -8.885828     -5.637533      4.610028
  H      -9.280131     -6.404817      2.204779
  H      -7.765606     -5.620971      1.766008
  H      -9.193118     -3.814019      1.388707
  H     -10.389331     -4.351602      2.569379
  H      -9.288947     -3.330202      4.394820
  H      -8.909855     -2.196818      3.101395
  H      -6.841447     -2.665882      4.303278
  H      -6.726247     -3.393269      2.702204
  H      -4.528519      3.650231      6.983561
  H      -2.770399      3.640917      6.821116
  H      -3.516903      3.187460      8.367795
  H      -4.539466      1.159459      7.266870
  H      -3.797645      1.628720      5.730838
  H      -2.271504      0.867513      8.274490
  H      -1.535299      1.361802      6.738129
  H      -2.570772     -2.419548      5.378769
  H       0.220032     -3.098760      6.082057
  H      -0.473317     -3.480551      4.487741
  H      -2.459575     -3.818184      7.676173
  H      -2.076938     -5.523106      7.904388
  H      -0.242824     -3.096163      8.398256
  H      -0.797795     -4.331720      9.548994
  H       1.234734     -5.390865      9.122259
  H       1.565284     -4.390950      7.722712
  H      -0.206677     -6.884438      7.746779
  H       1.414293     -6.772007      7.068129
  H      -0.379306     -6.562161      5.330010
  H       0.723541     -5.213947      5.359290
  N      -4.416033     -2.840495      5.006260
  N      -4.889538     -1.693189      5.645438
  H      -5.066675     -0.933986      4.959896
  H      -5.792371     -1.904243      6.183707
  H      -4.168177     -1.292489      6.293028
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063004329731
  N      -3.080428     -3.645021      2.359695
  C      -2.275551     -4.578071      1.554144
  C      -1.963087     -5.847687      2.318730
  N      -3.129836     -6.265550      3.119670
  C      -4.272260     -6.748449      2.326428
  C      -5.500394     -6.647562      3.201973
  N      -5.564018     -5.301429      3.784458
  Mo     -3.834781     -4.307781      4.083907
  N      -2.473665     -5.090143      5.338459
  C      -2.868928     -6.490509      5.535724
  C      -2.746815     -7.221858      4.195718
  H      -3.910581     -6.559839      5.894995
  H      -2.249101     -6.988426      6.298230
  H      -3.392408     -8.109067      4.155795
  H      -1.718239     -7.556330      4.017361
  H      -6.378179     -6.862635      2.574036
  H      -5.474903     -7.429216      3.985522
  H      -4.391505     -6.086457      1.458792
  H      -4.106244     -7.778042      1.963763
  H      -1.311190     -4.126312      1.259481
  H      -2.805851     -4.815269      0.607507
  H      -1.152423     -5.657737      3.033284
  H      -1.640765     -6.651565      1.633453
  C       0.527842      1.821423      2.143274
  C      -0.730718      2.675164      2.379222
  C      -1.451860      2.356855      3.696528
  O      -1.839065      0.950194      3.764199
  C      -2.996038      0.630639      3.130230
  O      -3.742097      1.441689      2.602488
  N      -3.230240     -0.722180      3.226892
  C      -4.179588     -1.390746      2.372411
  C      -3.570988     -2.499242      1.512043
  C      -4.704502     -2.994141      0.557438
  C      -4.547458     -2.535915     -0.894739
  C      -4.221380     -1.036470     -0.958542
  C      -2.883681     -0.715609     -0.209292
  C      -2.425699     -1.889082      0.679184
  C     -11.244129     -0.166450      9.330275
  C     -10.905430     -1.513116      8.691685
  C      -9.467461     -1.560515      8.231944
  O      -9.239240     -2.859340      7.626344
  C      -8.051378     -3.027131      7.033056
  O      -7.180178     -2.143872      6.984004
  N      -7.960262     -4.272986      6.516771
  C      -6.803778     -4.794107      5.816694
  C      -6.914448     -4.846748      4.266928
  C      -8.054660     -5.822893      3.897469
  C      -8.587576     -5.597559      2.484417
  C      -9.313074     -4.238310      2.390775
  C      -8.765166     -3.240035      3.422876
  C      -7.268039     -3.460695      3.659670
  C      -3.622965      3.090011      7.274233
  C      -3.694550      1.655014      6.813511
  C      -2.437529      0.889271      7.189256
  O      -2.567780     -0.460427      6.689991
  C      -1.378816     -1.144305      6.472017
  O      -0.297867     -0.798209      6.876459
  N      -1.634698     -2.237065      5.766190
  C      -0.719131     -3.330343      5.577588
  C      -1.267111     -4.673032      6.101147
  C      -1.646676     -4.549868      7.594755
  C      -0.462727     -4.189739      8.499387
  C       0.816376     -5.038840      8.175972
  C       0.507929     -6.201456      7.237880
  C      -0.083449     -5.690738      5.921826
  H       1.254535      1.946034      2.962202
  H       1.027051      2.105365      1.186527
  H       0.287933      0.760193      2.086013
  H      -1.442403      2.565328      1.537805
  H      -0.467275      3.741752      2.414648
  H      -2.364845      2.999222      3.828506
  H      -0.768147      2.487104      4.578829
  H      -2.455695     -1.271448      3.583184
  H      -4.609439     -0.628221      1.711970
  H      -5.007990     -1.820303      2.962273
  H      -4.766184     -4.094259      0.608124
  H      -5.667676     -2.624443      0.941203
  H      -5.474935     -2.752259     -1.450397
  H      -3.747375     -3.119963     -1.388536
  H      -4.168373     -0.707715     -2.006142
  H      -5.064222     -0.466266     -0.497323
  H      -2.997389      0.229578      0.400882
  H      -2.067890     -0.515532     -0.928466
  H      -2.007016     -2.670309      0.038118
  H      -1.610650     -1.560159      1.341110
  H     -11.090754      0.657474      8.629448
  H     -10.619717      0.024391     10.209460
  H     -12.298528     -0.142378      9.653427
  H     -11.558129     -1.697272      7.828155
  H     -11.084218     -2.322936      9.405263
  H      -8.767591     -1.437315      9.071101
  H      -9.253659     -0.782226      7.487399
  H      -8.753846     -4.874664      6.677543
  H      -6.605968     -5.809366      6.183456
  H      -5.940269     -4.172099      6.075312
  H      -7.752635     -6.862970      4.073839
  H      -8.886505     -5.640735      4.600323
  H      -9.261237     -6.413890      2.197668
  H      -7.750412     -5.621092      1.764768
  H      -9.196981     -3.831312      1.374676
  H     -10.394893     -4.372063      2.551497
  H      -9.314291     -3.337879      4.375141
  H      -8.934557     -2.207399      3.081718
  H      -6.867746     -2.666791      4.286954
  H      -6.744415     -3.389772      2.697280
  H      -4.528016      3.632336      6.993055
  H      -2.769446      3.609085      6.815194
  H      -3.515446      3.143782      8.371950
  H      -4.573741      1.154372      7.263223
  H      -3.823300      1.630957      5.711392
  H      -2.289953      0.839497      8.288673
  H      -1.546443      1.337090      6.737344
  H      -2.575755     -2.416827      5.401016
  H       0.217739     -3.087079      6.102548
  H      -0.478027     -3.448642      4.505493
  H      -2.452133     -3.804122      7.699458
  H      -2.076429     -5.513026      7.912588
  H      -0.235198     -3.102610      8.402653
  H      -0.778006     -4.342131      9.555604
  H       1.275408     -5.425629      9.103702
  H       1.582974     -4.398664      7.696383
  H      -0.192615     -6.902691      7.724865
  H       1.426089     -6.782224      7.027873
  H      -0.391175     -6.537076      5.309352
  H       0.713367     -5.195143      5.351823
  N      -4.409328     -2.825356      5.006770
  N      -4.874173     -1.669459      5.619708
  H      -5.040691     -0.920511      4.918114
  H      -5.777326     -1.859868      6.159550
  H      -4.146123     -1.272416      6.262473
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065251286976
  N      -3.082011     -3.641773      2.343616
  C      -2.273720     -4.571875      1.536441
  C      -1.959292     -5.841718      2.303905
  N      -3.126991     -6.263604      3.104391
  C      -4.272278     -6.744273      2.312065
  C      -5.500483     -6.649882      3.191937
  N      -5.569414     -5.305473      3.779473
  Mo     -3.835984     -4.308480      4.071426
  N      -2.466784     -5.092103      5.325702
  C      -2.861952     -6.492131      5.525046
  C      -2.739298     -7.221020      4.181781
  H      -3.902898     -6.564541      5.886252
  H      -2.239901     -6.988153      6.286996
  H      -3.381981     -8.110785      4.143369
  H      -1.707259     -7.551287      4.001478
  H      -6.374226     -6.863335      2.564807
  H      -5.471274     -7.435683      3.971459
  H      -4.395633     -6.078946      1.447932
  H      -4.106047     -7.771974      1.945348
  H      -1.311674     -4.119490      1.245130
  H      -2.796268     -4.808777      0.591190
  H      -1.151077     -5.650751      3.020113
  H      -1.632189     -6.643254      1.617384
  C       0.557075      1.753864      2.146971
  C      -0.658368      2.629995      2.422326
  C      -1.364417      2.305583      3.725608
  O      -1.794779      0.907944      3.773239
  C      -2.987590      0.613475      3.159054
  O      -3.739860      1.422789      2.646692
  N      -3.209910     -0.728993      3.243936
  C      -4.175187     -1.387207      2.381285
  C      -3.572362     -2.496851      1.501758
  C      -4.707156     -2.989638      0.546732
  C      -4.547017     -2.531130     -0.892126
  C      -4.207171     -1.041056     -0.959513
  C      -2.893707     -0.728954     -0.227349
  C      -2.423161     -1.892607      0.657391
  C     -11.241453     -0.149428      9.343444
  C     -10.918328     -1.491731      8.714409
  C      -9.480568     -1.536063      8.243269
  O      -9.245987     -2.852370      7.647644
  C      -8.047005     -3.053452      7.044723
  O      -7.175334     -2.163062      6.985408
  N      -7.952646     -4.293548      6.526538
  C      -6.797910     -4.809384      5.816928
  C      -6.915890     -4.855471      4.265019
  C      -8.057940     -5.833305      3.887476
  C      -8.597390     -5.602741      2.472148
  C      -9.324168     -4.244056      2.386442
  C      -8.772512     -3.250158      3.427632
  C      -7.276121     -3.463823      3.664555
  C      -3.723863      3.127328      7.312566
  C      -3.745764      1.664498      6.831079
  C      -2.467092      0.928480      7.201210
  O      -2.575068     -0.436529      6.684827
  C      -1.381953     -1.114185      6.456284
  O      -0.304204     -0.734669      6.856579
  N      -1.637635     -2.233644      5.734922
  C      -0.717254     -3.327599      5.542126
  C      -1.258582     -4.669386      6.081818
  C      -1.623029     -4.518718      7.573760
  C      -0.428413     -4.149930      8.463522
  C       0.825213     -4.994907      8.170017
  C       0.500824     -6.179136      7.253992
  C      -0.086974     -5.700819      5.917919
  H       1.303571      1.838722      2.943473
  H       1.047062      2.031863      1.213744
  H       0.259511      0.699077      2.071676
  H      -1.382627      2.553941      1.606495
  H      -0.356391      3.687395      2.472885
  H      -2.249454      2.961549      3.883178
  H      -0.666863      2.403398      4.585208
  H      -2.430143     -1.285016      3.585966
  H      -4.610689     -0.612196      1.737064
  H      -5.002871     -1.823332      2.965296
  H      -4.772429     -4.082779      0.587407
  H      -5.661877     -2.622184      0.929766
  H      -5.472361     -2.742569     -1.437520
  H      -3.761729     -3.110253     -1.379662
  H      -4.151095     -0.694790     -2.017008
  H      -5.045985     -0.474663     -0.498166
  H      -3.012586      0.166970      0.356407
  H      -2.107494     -0.514808     -0.954163
  H      -2.009123     -2.678198     -0.003833
  H      -1.592251     -1.570736      1.317402
  H     -11.093610      0.670692      8.620018
  H     -10.608523      0.047493     10.214406
  H     -12.281578     -0.122769      9.679826
  H     -11.582595     -1.685023      7.858305
  H     -11.088214     -2.306098      9.449907
  H      -8.782033     -1.404664      9.080069
  H      -9.267967     -0.766171      7.491989
  H      -8.760277     -4.909637      6.698988
  H      -6.594408     -5.831113      6.179055
  H      -5.933428     -4.182218      6.072432
  H      -7.754058     -6.874790      4.059007
  H      -8.886287     -5.655868      4.589351
  H      -9.272675     -6.422040      2.181431
  H      -7.766589     -5.620358      1.751579
  H      -9.212308     -3.827955      1.373733
  H     -10.403506     -4.383836      2.546249
  H      -9.312453     -3.356846      4.377696
  H      -8.946565     -2.216535      3.093703
  H      -6.874876     -2.665509      4.301779
  H      -6.757184     -3.382918      2.700895
  H      -4.657670      3.644013      7.019084
  H      -2.871450      3.675572      6.868816
  H      -3.627586      3.198694      8.410858
  H      -4.615575      1.142312      7.266080
  H      -3.864109      1.627428      5.738350
  H      -2.324333      0.886051      8.288905
  H      -1.575219      1.401971      6.760426
  H      -2.581443     -2.413558      5.377282
  H       0.214874     -3.074467      6.051992
  H      -0.484169     -3.455956      4.474145
  H      -2.420563     -3.770121      7.663190
  H      -2.054393     -5.467679      7.915661
  H      -0.196467     -3.102126      8.340039
  H      -0.720722     -4.272524      9.501663
  H       1.280236     -5.345873      9.114417
  H       1.591076     -4.375828      7.677158
  H      -0.206370     -6.858750      7.758651
  H       1.405908     -6.770840      7.057478
  H      -0.413028     -6.569577      5.320506
  H       0.717939     -5.224971      5.326640
  N      -4.420931     -2.839015      5.011701
  N      -4.896684     -1.687497      5.641436
  H      -5.077568     -0.925805      4.951296
  H      -5.800718     -1.896026      6.182660
  H      -4.169296     -1.289556      6.287380
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.063723254101
  N      -3.078763     -3.659555      2.337604
  C      -2.274721     -4.593180      1.534431
  C      -1.958433     -5.859255      2.301053
  N      -3.122793     -6.277697      3.107703
  C      -4.266154     -6.765828      2.317638
  C      -5.492892     -6.665626      3.191520
  N      -5.561788     -5.317579      3.775330
  Mo     -3.830390     -4.320286      4.070000
  N      -2.458349     -5.097415      5.327567
  C      -2.847154     -6.496742      5.530400
  C      -2.729668     -7.231238      4.189737
  H      -3.886054     -6.570767      5.895466
  H      -2.221850     -6.987943      6.293278
  H      -3.374195     -8.122679      4.157534
  H      -1.695734     -7.562486      4.006736
  H      -6.359605     -6.883649      2.562027
  H      -5.467430     -7.450411      3.973738
  H      -4.386071     -6.108319      1.449791
  H      -4.099864     -7.795725      1.958285
  H      -1.319210     -4.143971      1.243276
  H      -2.796688     -4.833780      0.595613
  H      -1.148099     -5.667098      3.014016
  H      -1.635110     -6.663508      1.615396
  C       0.515636      1.795828      2.126547
  C      -0.721760      2.645553      2.423944
  C      -1.396637      2.290381      3.735604
  O      -1.786258      0.897980      3.789070
  C      -2.961087      0.599379      3.170244
  O      -3.731763      1.419795      2.665506
  N      -3.193537     -0.745620      3.247577
  C      -4.177760     -1.402502      2.381690
  C      -3.575042     -2.512772      1.492127
  C      -4.721690     -3.011547      0.536989
  C      -4.575988     -2.535397     -0.928840
  C      -4.255852     -1.046438     -0.980150
  C      -2.915110     -0.725719     -0.243276
  C      -2.437025     -1.891696      0.637224
  C     -11.261923     -0.134506      9.305060
  C     -10.915538     -1.492686      8.682822
  C      -9.469503     -1.527911      8.217054
  O      -9.237094     -2.834797      7.621911
  C      -8.046023     -3.020717      7.017802
  O      -7.172701     -2.143926      6.959436
  N      -7.953808     -4.272876      6.509104
  C      -6.796683     -4.804262      5.812715
  C      -6.908072     -4.855908      4.263153
  C      -8.064729     -5.819041      3.898024
  C      -8.604196     -5.585757      2.484316
  C      -9.311946     -4.218590      2.399974
  C      -8.742254     -3.229955      3.432056
  C      -7.247407     -3.461874      3.659792
  C      -3.675336      3.118250      7.366384
  C      -3.710787      1.663593      6.876323
  C      -2.438271      0.922589      7.234630
  O      -2.564715     -0.429214      6.705860
  C      -1.380025     -1.107059      6.475159
  O      -0.290262     -0.706466      6.920394
  N      -1.627958     -2.242235      5.727030
  C      -0.705374     -3.334157      5.544787
  C      -1.250263     -4.674173      6.082162
  C      -1.629485     -4.535843      7.571742
  C      -0.446244     -4.156893      8.482145
  C       0.829778     -4.991791      8.185490
  C       0.513633     -6.172510      7.258354
  C      -0.072017     -5.691223      5.920327
  H       1.271316      1.893233      2.936557
  H       0.972084      2.102558      1.177165
  H       0.262374      0.715920      2.040322
  H      -1.457708      2.561187      1.598422
  H      -0.455585      3.719836      2.486016
  H      -2.270418      2.898908      3.896687
  H      -0.723312      2.394709      4.572252
  H      -2.411116     -1.314661      3.585112
  H      -4.619271     -0.626428      1.745759
  H      -5.002095     -1.839643      2.962245
  H      -4.777027     -4.110245      0.580461
  H      -5.695758     -2.648704      0.944414
  H      -5.504494     -2.750443     -1.482902
  H      -3.774101     -3.103379     -1.438331
  H      -4.209233     -0.704179     -2.028024
  H      -5.082691     -0.495894     -0.518517
  H      -3.022836      0.198352      0.363194
  H      -2.103587     -0.517531     -0.982253
  H      -2.018962     -2.659764     -0.018427
  H      -1.617117     -1.562192      1.290690
  H     -11.115601      0.685688      8.581536
  H     -10.631328      0.079622     10.192201
  H     -12.306332     -0.105886      9.626182
  H     -11.571679     -1.688860      7.823878
  H     -11.086874     -2.300091      9.405796
  H      -8.761734     -1.390200      9.050600
  H      -9.267511     -0.750105      7.458209
  H      -8.754518     -4.868649      6.671370
  H      -6.602260     -5.823505      6.182347
  H      -5.930469     -4.185089      6.067895
  H      -7.776672     -6.863182      4.072758
  H      -8.888557     -5.626712      4.603344
  H      -9.292115     -6.396396      2.200450
  H      -7.775644     -5.616502      1.758287
  H      -9.198665     -3.808177      1.386335
  H     -10.391508     -4.342165      2.568370
  H      -9.280478     -3.326322      4.385089
  H      -8.903585     -2.196529      3.096267
  H      -6.832582     -2.662200      4.294021
  H      -6.723897     -3.392798      2.691516
  H      -4.589109      3.642600      7.087803
  H      -2.837306      3.672856      6.932615
  H      -3.582412      3.173814      8.439927
  H      -4.582025      1.139536      7.313310
  H      -3.834838      1.641324      5.785628
  H      -2.295400      0.864905      8.326852
  H      -1.535028      1.392880      6.788414
  H      -2.570723     -2.421637      5.373317
  H       0.222736     -3.082915      6.064587
  H      -0.463073     -3.468633      4.479578
  H      -2.437661     -3.794253      7.661254
  H      -2.059527     -5.497257      7.901340
  H      -0.217777     -3.077839      8.381255
  H      -0.768569     -4.302782      9.525080
  H       1.283026     -5.359970      9.127516
  H       1.603609     -4.350706      7.698195
  H      -0.196150     -6.863567      7.755034
  H       1.424623     -6.755444      7.066227
  H      -0.388961     -6.558186      5.317618
  H       0.733656     -5.202347      5.333465
  N      -4.421978     -2.851483      5.004248
  N      -4.901524     -1.694645      5.629207
  H      -5.080246     -0.935191      4.936704
  H      -5.804770     -1.904242      6.168658
  H      -4.177441     -1.291757      6.279818
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.064943178651
  N      -3.068544     -3.648953      2.349598
  C      -2.265908     -4.586085      1.545232
  C      -1.959317     -5.855715      2.313502
  N      -3.128624     -6.269656      3.113448
  C      -4.270998     -6.749019      2.318476
  C      -5.498883     -6.647486      3.195725
  N      -5.563996     -5.300266      3.776730
  Mo     -3.833268     -4.308963      4.075938
  N      -2.476097     -5.093808      5.332184
  C      -2.871786     -6.492222      5.531713
  C      -2.748996     -7.225852      4.192275
  H      -3.912979     -6.560839      5.889758
  H      -2.253511     -6.988183      6.296244
  H      -3.396588     -8.111626      4.153292
  H      -1.719333     -7.563402      4.015047
  H      -6.377004     -6.863696      2.568680
  H      -5.470682     -7.430762      3.981253
  H      -4.388747     -6.085400      1.451340
  H      -4.107891     -7.779251      1.955389
  H      -1.298684     -4.140118      1.251935
  H      -2.794806     -4.822351      0.597769
  H      -1.149572     -5.667968      3.029874
  H      -1.637573     -6.660917      1.628409
  C       0.515968      1.831423      2.144125
  C      -0.732628      2.669494      2.392008
  C      -1.438010      2.344048      3.700334
  O      -1.816609      0.945754      3.774272
  C      -2.971955      0.626717      3.150002
  O      -3.730866      1.439166      2.626543
  N      -3.193500     -0.727797      3.235993
  C      -4.153455     -1.391995      2.379455
  C      -3.553347     -2.499589      1.503320
  C      -4.695329     -2.987921      0.548545
  C      -4.549931     -2.506506     -0.909282
  C      -4.209904     -1.016358     -0.954781
  C      -2.884436     -0.720612     -0.225184
  C      -2.414291     -1.888939      0.659329
  C     -11.237821     -0.184653      9.365457
  C     -10.893725     -1.534179      8.724534
  C      -9.455187     -1.571458      8.254810
  O      -9.224588     -2.870951      7.648877
  C      -8.043299     -3.039461      7.040420
  O      -7.177444     -2.154389      6.982655
  N      -7.954066     -4.284121      6.519143
  C      -6.796201     -4.805858      5.818057
  C      -6.911008     -4.852157      4.267082
  C      -8.050482     -5.830504      3.891077
  C      -8.583134     -5.601071      2.475618
  C      -9.311746     -4.243879      2.388527
  C      -8.766628     -3.250112      3.429762
  C      -7.269666     -3.462489      3.668181
  C      -3.611872      3.117686      7.248537
  C      -3.678437      1.676753      6.787024
  C      -2.432759      0.908368      7.170788
  O      -2.564133     -0.440725      6.667795
  C      -1.381592     -1.125255      6.448407
  O      -0.288738     -0.756054      6.857639
  N      -1.638548     -2.232516      5.742834
  C      -0.724550     -3.331174      5.557890
  C      -1.272178     -4.672752      6.095030
  C      -1.658550     -4.537134      7.585147
  C      -0.484313     -4.181313      8.509090
  C       0.755928     -5.030707      8.206907
  C       0.463067     -6.192760      7.264627
  C      -0.095701     -5.696994      5.939353
  H       1.249866      1.963096      2.947352
  H       0.999863      2.113337      1.195269
  H       0.272087      0.766637      2.095084
  H      -1.449634      2.553598      1.566542
  H      -0.470103      3.737993      2.422581
  H      -2.330853      2.957812      3.833892
  H      -0.769967      2.475920      4.555503
  H      -2.413517     -1.277744      3.587054
  H      -4.591792     -0.626803      1.733105
  H      -4.973106     -1.827795      2.966968
  H      -4.758551     -4.086626      0.584708
  H      -5.660604     -2.621274      0.952205
  H      -5.488492     -2.705133     -1.457441
  H      -3.754576     -3.087430     -1.428772
  H      -4.160728     -0.668361     -1.978856
  H      -5.020595     -0.456979     -0.488784
  H      -2.986770      0.197048      0.380186
  H      -2.095841     -0.516921     -0.956964
  H      -2.001134     -2.655724      0.013607
  H      -1.605440     -1.568323      1.310638
  H     -11.095281      0.643428      8.662457
  H     -10.605041      0.012127     10.243535
  H     -12.291428     -0.170476      9.694834
  H     -11.555249     -1.724342      7.863190
  H     -11.060819     -2.346608      9.438822
  H      -8.745665     -1.442335      9.088099
  H      -9.253833     -0.789095      7.507416
  H      -8.742979     -4.886761      6.687951
  H      -6.598928     -5.825408      6.182799
  H      -5.931035     -4.185575      6.077562
  H      -7.745936     -6.870132      4.062922
  H      -8.882069     -5.652948      4.592190
  H      -9.255390     -6.419063      2.182628
  H      -7.746976     -5.618505      1.758441
  H      -9.195726     -3.828907      1.376438
  H     -10.392089     -4.383264      2.545169
  H      -9.312175     -3.357400      4.380083
  H      -8.941273     -2.216518      3.096025
  H      -6.873079     -2.666241      4.305517
  H      -6.745187     -3.381783      2.705064
  H      -4.517890      3.659061      6.951022
  H      -2.751189      3.638848      6.798342
  H      -3.518003      3.175643      8.351348
  H      -4.557454      1.176488      7.226349
  H      -3.792702      1.653131      5.689614
  H      -2.293744      0.855539      8.260853
  H      -1.542539      1.354750      6.725996
  H      -2.583260     -2.414766      5.392093
  H       0.213241     -3.084171      6.072921
  H      -0.493460     -3.462373      4.484855
  H      -2.455680     -3.788259      7.676359
  H      -2.098548     -5.495023      7.903353
  H      -0.240327     -3.105738      8.420898
  H      -0.803754     -4.332699      9.561239
  H       1.166637     -5.393354      9.119627
  H       1.514698     -4.421251      7.761093
  H      -0.247742     -6.876915      7.736951
  H       1.371513     -6.780441      7.075709
  H      -0.396609     -6.552729      5.336384
  H       0.707498     -5.214569      5.376645
  N      -4.415250     -2.838388      5.015796
  N      -4.888905     -1.674459      5.618981
  H      -5.063672     -0.932413      4.914701
  H      -5.790078     -1.870339      6.161840
  H      -4.165792     -1.265391      6.259598
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065138904652
  N      -3.084143     -3.645687      2.349687
  C      -2.280559     -4.577437      1.537707
  C      -1.966609     -5.848608      2.305858
  N      -3.134928     -6.265784      3.110938
  C      -4.281427     -6.747538      2.319666
  C      -5.510597     -6.648840      3.200239
  N      -5.575698     -5.303705      3.781428
  Mo     -3.840979     -4.309541      4.075356
  N      -2.470549     -5.093694      5.328515
  C      -2.865230     -6.493088      5.528789
  C      -2.747741     -7.223579      4.187769
  H      -3.905728     -6.562868      5.892321
  H      -2.242559     -6.989268      6.289904
  H      -3.394057     -8.111046      4.151274
  H      -1.717530     -7.558011      4.005122
  H      -6.389794     -6.863294      2.573939
  H      -5.483357     -7.431416      3.983807
  H      -4.404794     -6.083698      1.451031
  H      -4.116086     -7.776743      1.956385
  H      -1.313158     -4.125343      1.238820
  H      -2.813954     -4.812264      0.589539
  H      -1.153253     -5.659014      3.019323
  H      -1.645617     -6.652589      1.619255
  C       0.571935      1.743218      2.175209
  C      -0.649645      2.623511      2.428019
  C      -1.373202      2.310520      3.729552
  O      -1.804514      0.911465      3.783943
  C      -2.987492      0.615556      3.158973
  O      -3.732539      1.432246      2.642048
  N      -3.216223     -0.732953      3.239071
  C      -4.170014     -1.390134      2.380479
  C      -3.570583     -2.500045      1.508522
  C      -4.707671     -2.985468      0.557255
  C      -4.553078     -2.521573     -0.882568
  C      -4.207151     -1.028344     -0.941725
  C      -2.879889     -0.730173     -0.209724
  C      -2.419181     -1.903393      0.671735
  C     -11.255461     -0.147267      9.319632
  C     -10.918495     -1.501208      8.695476
  C      -9.483316     -1.543502      8.227340
  O      -9.246101     -2.860604      7.638340
  C      -8.054743     -3.041847      7.039707
  O      -7.187423     -2.149047      6.977141
  N      -7.961007     -4.287793      6.527384
  C      -6.805380     -4.807067      5.821520
  C      -6.922256     -4.854351      4.269727
  C      -8.063534     -5.832095      3.895744
  C      -8.601147     -5.603242      2.480750
  C      -9.328402     -4.242927      2.391973
  C      -8.778766     -3.246056      3.430589
  C      -7.281922     -3.463503      3.667032
  C      -3.702330      3.113637      7.292737
  C      -3.740005      1.656991      6.825180
  C      -2.474926      0.911192      7.192505
  O      -2.586371     -0.450381      6.685673
  C      -1.390959     -1.125356      6.464464
  O      -0.316385     -0.756688      6.862079
  N      -1.646727     -2.232078      5.741057
  C      -0.726515     -3.323902      5.548613
  C      -1.261792     -4.667647      6.082817
  C      -1.627898     -4.530448      7.578956
  C      -0.434826     -4.145811      8.458030
  C       0.861704     -4.974240      8.132826
  C       0.548595     -6.160483      7.224326
  C      -0.071219     -5.680179      5.902526
  H       1.307422      1.839086      2.977193
  H       1.075123      2.017661      1.237269
  H       0.283615      0.691188      2.108962
  H      -1.366602      2.540461      1.604431
  H      -0.346093      3.681483      2.472595
  H      -2.263694      2.972402      3.872480
  H      -0.681064      2.416406      4.598629
  H      -2.443775     -1.287257      3.589415
  H      -4.600900     -0.616077      1.729517
  H      -4.998923     -1.824642      2.967505
  H      -4.775998     -4.080344      0.594433
  H      -5.659573     -2.617110      0.946239
  H      -5.485442     -2.724440     -1.428839
  H      -3.766981     -3.108300     -1.381932
  H      -4.156437     -0.684853     -1.987582
  H      -5.041215     -0.453305     -0.468088
  H      -2.985453      0.185317      0.386025
  H      -2.090223     -0.529872     -0.931965
  H      -2.007253     -2.694003      0.013133
  H      -1.588588     -1.586071      1.335179
  H     -11.114511      0.675204      8.599356
  H     -10.622753      0.055585     10.190096
  H     -12.305056     -0.130069      9.654733
  H     -11.583600     -1.705041      7.833923
  H     -11.082595     -2.313748      9.433056
  H      -8.780925     -1.402472      9.066621
  H      -9.278221     -0.773164      7.471806
  H      -8.759700     -4.896562      6.697638
  H      -6.603893     -5.826875      6.185267
  H      -5.940714     -4.182693      6.079108
  H      -7.760336     -6.874128      4.068560
  H      -8.892730     -5.652467      4.599635
  H      -9.275086     -6.421981      2.191624
  H      -7.767748     -5.622678      1.760089
  H      -9.214870     -3.830213      1.376614
  H     -10.408652     -4.380287      2.551872
  H      -9.322920     -3.349260      4.383565
  H      -8.951691     -2.210753      3.093378
  H      -6.882788     -2.667913      4.299891
  H      -6.761973     -3.385498      2.702780
  H      -4.630643      3.638921      6.998518
  H      -2.849982      3.646464      6.839101
  H      -3.600777      3.186935      8.402819
  H      -4.603471      1.144460      7.267020
  H      -3.865510      1.620328      5.732327
  H      -2.324857      0.868471      8.272460
  H      -1.600754      1.373433      6.748326
  H      -2.591530     -2.419391      5.391832
  H       0.211709     -3.068377      6.064058
  H      -0.492265     -3.448724      4.475563
  H      -2.439842     -3.789674      7.680810
  H      -2.044485     -5.490913      7.917236
  H      -0.230445     -3.067552      8.338996
  H      -0.728669     -4.287966      9.511024
  H       1.357672     -5.336281      9.076364
  H       1.616207     -4.322628      7.611628
  H      -0.137973     -6.861199      7.740626
  H       1.471355     -6.733865      7.009418
  H      -0.383792     -6.541876      5.306865
  H       0.716480     -5.187022      5.307776
  N      -4.428338     -2.843608      5.022736
  N      -4.899901     -1.684955      5.633366
  H      -5.078488     -0.934995      4.935017
  H      -5.802083     -1.885051      6.177916
  H      -4.174119     -1.281930      6.273726
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065362189954
  N      -3.073361     -3.662860      2.334173
  C      -2.269707     -4.600789      1.535740
  C      -1.960777     -5.866454      2.305966
  N      -3.128818     -6.278368      3.109168
  C      -4.270958     -6.763793      2.317804
  C      -5.500895     -6.656567      3.187103
  N      -5.570042     -5.306289      3.765554
  Mo     -3.835020     -4.313619      4.063275
  N      -2.468529     -5.087753      5.322373
  C      -2.858598     -6.487616      5.531027
  C      -2.740533     -7.227867      4.194222
  H      -3.898439     -6.559010      5.895478
  H      -2.234874     -6.975925      6.296947
  H      -3.385698     -8.117698      4.164101
  H      -1.709077     -7.561079      4.014840
  H      -6.364693     -6.874128      2.556375
  H      -5.480599     -7.436623      3.970732
  H      -4.386873     -6.107245      1.449591
  H      -4.105504     -7.794227      1.959929
  H      -1.311752     -4.153809      1.246350
  H      -2.788679     -4.841594      0.596716
  H      -1.152661     -5.674146      3.019893
  H      -1.637855     -6.674310      1.625496
  C       0.537248      1.791575      2.133505
  C      -0.698977      2.653667      2.416331
  C      -1.394688      2.295788      3.728002
  O      -1.790160      0.897231      3.770897
  C      -2.962055      0.593354      3.143309
  O      -3.715960      1.398206      2.631156
  N      -3.185125     -0.746910      3.226640
  C      -4.162567     -1.405581      2.366949
  C      -3.559983     -2.518063      1.484424
  C      -4.699329     -3.017314      0.526578
  C      -4.544855     -2.548865     -0.918410
  C      -4.209621     -1.059221     -0.974664
  C      -2.876468     -0.740409     -0.248216
  C      -2.410774     -1.906253      0.635686
  C     -11.235621     -0.179566      9.376327
  C     -10.904310     -1.515505      8.735275
  C      -9.464022     -1.547755      8.257929
  O      -9.233106     -2.848202      7.647365
  C      -8.041502     -3.034049      7.032352
  O      -7.169121     -2.149274      6.974192
  N      -7.952045     -4.275555      6.509806
  C      -6.800580     -4.800694      5.804307
  C      -6.916297     -4.846180      4.256277
  C      -8.072899     -5.808156      3.890410
  C      -8.610442     -5.575436      2.477233
  C      -9.318092     -4.208451      2.389752
  C      -8.753298     -3.220809      3.424677
  C      -7.258826     -3.451070      3.655911
  C      -3.705639      3.116138      7.365201
  C      -3.737605      1.671585      6.854497
  C      -2.459687      0.923645      7.229597
  O      -2.579487     -0.426759      6.685915
  C      -1.387554     -1.105028      6.453421
  O      -0.308190     -0.725851      6.869512
  N      -1.635189     -2.226982      5.717279
  C      -0.717439     -3.321421      5.532012
  C      -1.263054     -4.656653      6.078250
  C      -1.640358     -4.499163      7.564085
  C      -0.450058     -4.136855      8.471440
  C       0.800183     -4.983756      8.191279
  C       0.484203     -6.168067      7.264778
  C      -0.092271     -5.683356      5.926386
  H       1.278227      1.876509      2.957412
  H       1.013131      2.100042      1.184777
  H       0.280373      0.718299      2.040460
  H      -1.419493      2.582214      1.576584
  H      -0.428426      3.721745      2.486310
  H      -2.285468      2.924852      3.885639
  H      -0.714992      2.395180      4.590545
  H      -2.405244     -1.306344      3.569875
  H      -4.605716     -0.630350      1.726348
  H      -4.986645     -1.845477      2.953364
  H      -4.755567     -4.113820      0.564925
  H      -5.662791     -2.663625      0.918189
  H      -5.470675     -2.764347     -1.468018
  H      -3.757759     -3.118137     -1.411209
  H      -4.160041     -0.710655     -2.023007
  H      -5.039854     -0.505831     -0.509275
  H      -2.982453      0.171682      0.343237
  H      -2.072305     -0.533776     -0.990443
  H      -1.994175     -2.687400     -0.024770
  H      -1.578769     -1.579199      1.297627
  H     -11.086788      0.641805      8.660301
  H     -10.605818      0.017472     10.256463
  H     -12.270855     -0.146966      9.706965
  H     -11.562661     -1.697033      7.885630
  H     -11.074549     -2.330615      9.453106
  H      -8.759645     -1.423487      9.087887
  H      -9.258308     -0.769134      7.512365
  H      -8.755635     -4.883950      6.681036
  H      -6.606894     -5.820375      6.167235
  H      -5.932619     -4.183566      6.058678
  H      -7.786054     -6.852791      4.066471
  H      -8.896950     -5.614445      4.594827
  H      -9.297537     -6.385923      2.192961
  H      -7.780190     -5.606384      1.752979
  H      -9.200108     -3.797404      1.376181
  H     -10.398990     -4.332266      2.552985
  H      -9.293912     -3.319934      4.376042
  H      -8.915169     -2.186945      3.090248
  H      -6.848223     -2.653385      4.291539
  H      -6.735592     -3.378091      2.689457
  H      -4.617329      3.644293      7.077529
  H      -2.854309      3.673405      6.948998
  H      -3.629335      3.157428      8.443342
  H      -4.626741      1.146540      7.274398
  H      -3.844992      1.661539      5.754404
  H      -2.335737      0.857000      8.338024
  H      -1.534163      1.395404      6.801199
  H      -2.583880     -2.417336      5.375502
  H       0.215255     -3.073158      6.041551
  H      -0.486783     -3.455129      4.467468
  H      -2.430670     -3.745171      7.643408
  H      -2.087583     -5.443152      7.900042
  H      -0.206039     -3.091285      8.357067
  H      -0.752164     -4.257534      9.502865
  H       1.247637     -5.342084      9.139989
  H       1.575530     -4.353358      7.711373
  H      -0.227489     -6.855536      7.758434
  H       1.390707     -6.757075      7.073295
  H      -0.413312     -6.551919      5.321906
  H       0.717600     -5.200382      5.345291
  N      -4.426339     -2.853303      5.006150
  N      -4.904899     -1.683849      5.603762
  H      -5.087436     -0.935706      4.896441
  H      -5.807124     -1.884719      6.149613
  H      -4.178206     -1.274072      6.246857
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065453912639
  N      -3.077099     -3.651224      2.338675
  C      -2.272876     -4.586162      1.536025
  C      -1.961035     -5.852777      2.308287
  N      -3.128811     -6.269082      3.110851
  C      -4.271705     -6.752153      2.317760
  C      -5.499863     -6.653460      3.193872
  N      -5.570237     -5.305884      3.774592
  Mo     -3.837622     -4.311176      4.069820
  N      -2.469430     -5.089949      5.326238
  C      -2.861470     -6.487161      5.531854
  C      -2.741825     -7.223573      4.193001
  H      -3.901240     -6.558040      5.894778
  H      -2.238207     -6.977788      6.296872
  H      -3.388295     -8.112723      4.159536
  H      -1.708701     -7.558488      4.013101
  H      -6.373560     -6.872369      2.566028
  H      -5.470058     -7.438352      3.979919
  H      -4.390523     -6.090031      1.450582
  H      -4.106429     -7.782388      1.956070
  H      -1.310797     -4.139175      1.242866
  H      -2.798901     -4.825851      0.592831
  H      -1.151322     -5.660949      3.023763
  H      -1.637062     -6.658665      1.624767
  C       0.561017      1.760705      2.153607
  C      -0.664412      2.618286      2.426868
  C      -1.359615      2.297971      3.726256
  O      -1.769911      0.906373      3.786376
  C      -2.957085      0.610186      3.169234
  O      -3.731897      1.439320      2.664750
  N      -3.186202     -0.740408      3.240892
  C      -4.165688     -1.396761      2.381256
  C      -3.566967     -2.502056      1.495498
  C      -4.707966     -2.989661      0.541370
  C      -4.567059     -2.496302     -0.917061
  C      -4.238764     -1.008097     -0.956426
  C      -2.902732     -0.714820     -0.225671
  C      -2.432077     -1.887067      0.652101
  C     -11.250170     -0.167710      9.356926
  C     -10.905679     -1.517499      8.721282
  C      -9.465672     -1.553570      8.246638
  O      -9.235592     -2.857445      7.646513
  C      -8.050607     -3.038409      7.034046
  O      -7.181429     -2.158193      6.969155
  N      -7.960457     -4.286722      6.519599
  C      -6.801870     -4.812082      5.819568
  C      -6.916186     -4.860162      4.267028
  C      -8.055638     -5.840900      3.888828
  C      -8.586789     -5.613800      2.469310
  C      -9.316750     -4.257315      2.379250
  C      -8.774260     -3.263004      3.423576
  C      -7.277457     -3.470818      3.667756
  C      -3.660186      3.132771      7.292060
  C      -3.707763      1.682280      6.818892
  C      -2.448158      0.927827      7.186531
  O      -2.576851     -0.422713      6.672304
  C      -1.396278     -1.102823      6.451678
  O      -0.299640     -0.707877      6.890717
  N      -1.645969     -2.225620      5.721787
  C      -0.724816     -3.321119      5.539409
  C      -1.264243     -4.663943      6.081201
  C      -1.642857     -4.527055      7.573463
  C      -0.465021     -4.148212      8.487020
  C       0.802116     -4.980572      8.179647
  C       0.495587     -6.156665      7.254514
  C      -0.085243     -5.683485      5.920349
  H       1.319237      1.872662      2.942527
  H       1.038649      2.032552      1.218981
  H       0.277070      0.697616      2.096511
  H      -1.399284      2.518358      1.618172
  H      -0.373793      3.681928      2.464353
  H      -2.232343      2.921702      3.875712
  H      -0.679847      2.410477      4.564276
  H      -2.404319     -1.305390      3.583210
  H      -4.607352     -0.626685      1.744783
  H      -4.984588     -1.834055      2.966632
  H      -4.760749     -4.090000      0.572191
  H      -5.680248     -2.628483      0.954811
  H      -5.497674     -2.695077     -1.464272
  H      -3.771553     -3.068503     -1.439000
  H      -4.196150     -0.653960     -1.999882
  H      -5.056433     -0.449995     -0.483108
  H      -2.999249      0.206211      0.381169
  H      -2.107498     -0.513729     -0.961472
  H      -2.018612     -2.649588      0.007316
  H      -1.628381     -1.567591      1.302414
  H     -11.113515      0.660368      8.646726
  H     -10.610977      0.034872     10.232760
  H     -12.301698     -0.155840      9.690752
  H     -11.570960     -1.713544      7.861882
  H     -11.068603     -2.327930      9.441561
  H      -8.754576     -1.418970      9.077205
  H      -9.268205     -0.772481      7.489735
  H      -8.752923     -4.888298      6.691435
  H      -6.604228     -5.833936      6.185986
  H      -5.935471     -4.190585      6.079595
  H      -7.750046     -6.880407      4.062645
  H      -8.888180     -5.662987      4.587414
  H      -9.258604     -6.433903      2.174607
  H      -7.749951     -5.630924      1.754106
  H      -9.199358     -3.841699      1.367621
  H     -10.397571     -4.398493      2.532751
  H      -9.319802     -3.372024      4.370966
  H      -8.950682     -2.230739      3.090289
  H      -6.884991     -2.673000      4.309516
  H      -6.750820     -3.386252      2.707625
  H      -4.572166      3.664856      7.006029
  H      -2.814297      3.671492      6.848252
  H      -3.562889      3.191208      8.376793
  H      -4.577108      1.167721      7.258123
  H      -3.830114      1.658177      5.729754
  H      -2.304276      0.872025      8.274373
  H      -1.553457      1.388506      6.740059
  H      -2.589350     -2.413188      5.383245
  H       0.207427     -3.067460      6.050913
  H      -0.492511     -3.455982      4.469135
  H      -2.452711     -3.786406      7.666288
  H      -2.068796     -5.492059      7.901283
  H      -0.241033     -3.060798      8.395162
  H      -0.786767     -4.308424      9.540434
  H       1.240429     -5.337696      9.106375
  H       1.561791     -4.356692      7.704828
  H      -0.211284     -6.838554      7.748284
  H       1.403519     -6.740891      7.065042
  H      -0.398673     -6.552023      5.327224
  H       0.716777     -5.203375      5.332629
  N      -4.432349     -2.851184      5.018701
  N      -4.915841     -1.684782      5.618709
  H      -5.101037     -0.941901      4.912745
  H      -5.815082     -1.891398      6.166404
  H      -4.194128     -1.267069      6.259872
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065625151872
  N      -3.059269     -3.670856      2.347856
  C      -2.263929     -4.614148      1.542843
  C      -1.963213     -5.882448      2.313345
  N      -3.132984     -6.286563      3.118376
  C      -4.279572     -6.767905      2.327932
  C      -5.506651     -6.653643      3.203271
  N      -5.564464     -5.303278      3.774406
  Mo     -3.828790     -4.318811      4.074058
  N      -2.469651     -5.101065      5.330314
  C      -2.869122     -6.499152      5.536877
  C      -2.755229     -7.238803      4.199454
  H      -3.910005     -6.562243      5.900221
  H      -2.249660     -6.993434      6.301001
  H      -3.407116     -8.120056      4.165796
  H      -1.729776     -7.581805      4.019661
  H      -6.384711     -6.868639      2.576741
  H      -5.486881     -7.428954      3.990589
  H      -4.395265     -6.112198      1.455137
  H      -4.122969     -7.800945      1.972644
  H      -1.295435     -4.173785      1.247897
  H      -2.794524     -4.850064      0.596093
  H      -1.150537     -5.697016      3.026655
  H      -1.648366     -6.690842      1.628915
  C       0.491648      1.867481      2.150077
  C      -0.768760      2.691531      2.402074
  C      -1.468513      2.335974      3.718356
  O      -1.819287      0.934713      3.784049
  C      -2.960612      0.612550      3.159545
  O      -3.713091      1.420183      2.634919
  N      -3.172116     -0.745381      3.233281
  C      -4.130810     -1.405205      2.377442
  C      -3.538887     -2.522042      1.499758
  C      -4.691982     -3.003682      0.547682
  C      -4.551932     -2.525506     -0.907375
  C      -4.192948     -1.034902     -0.950642
  C      -2.855699     -0.750961     -0.228092
  C      -2.384210     -1.929896      0.647251
  C     -11.251740     -0.147893      9.322259
  C     -10.909945     -1.509719      8.696212
  C      -9.473845     -1.547422      8.227640
  O      -9.234711     -2.863602      7.636711
  C      -8.047805     -3.040664      7.034579
  O      -7.183273     -2.151763      6.974767
  N      -7.954934     -4.286540      6.518020
  C      -6.797493     -4.808097      5.815226
  C      -6.910347     -4.844145      4.264694
  C      -8.064081     -5.803565      3.888342
  C      -8.605157     -5.554619      2.481594
  C      -9.315963     -4.187797      2.412956
  C      -8.748736     -3.209965      3.453938
  C      -7.252851     -3.445762      3.675542
  C      -3.663413      3.102292      7.304337
  C      -3.709123      1.650722      6.825975
  C      -2.457155      0.897352      7.192362
  O      -2.573095     -0.456870      6.680244
  C      -1.383251     -1.134620      6.459407
  O      -0.299460     -0.761694      6.863575
  N      -1.637449     -2.239132      5.739323
  C      -0.720550     -3.335833      5.553101
  C      -1.262822     -4.679640      6.089991
  C      -1.635070     -4.543421      7.585351
  C      -0.450170     -4.173417      8.482978
  C       0.825428     -5.007762      8.161871
  C       0.517141     -6.182703      7.242366
  C      -0.079721     -5.700591      5.918466
  H       1.205357      1.990485      2.972445
  H       0.969454      2.181340      1.192998
  H       0.282101      0.795341      2.081647
  H      -1.472753      2.585949      1.561270
  H      -0.529555      3.764742      2.449965
  H      -2.370348      2.938462      3.856259
  H      -0.808529      2.463694      4.581565
  H      -2.393574     -1.296408      3.586243
  H      -4.565378     -0.631993      1.731170
  H      -4.957925     -1.840803      2.965343
  H      -4.766046     -4.098512      0.576619
  H      -5.646581     -2.634318      0.957039
  H      -5.501102     -2.716112     -1.452577
  H      -3.765521     -3.115692     -1.433160
  H      -4.152156     -0.681918     -1.980188
  H      -5.004045     -0.468524     -0.467792
  H      -2.950168      0.155250      0.381581
  H      -2.075213     -0.546385     -0.963483
  H      -1.987704     -2.718493     -0.024626
  H      -1.538093     -1.622886      1.303710
  H     -11.111660      0.674412      8.601820
  H     -10.620195      0.061557     10.199941
  H     -12.299535     -0.130919      9.654643
  H     -11.574425     -1.714982      7.833683
  H     -11.070793     -2.321020      9.428666
  H      -8.765709     -1.403951      9.066758
  H      -9.274905     -0.772559      7.472928
  H      -8.748961     -4.892946      6.686725
  H      -6.604956     -5.828909      6.173944
  H      -5.930252     -4.192119      6.077381
  H      -7.774968     -6.848094      4.050451
  H      -8.887765     -5.620666      4.596907
  H      -9.290249     -6.361856      2.189978
  H      -7.776822     -5.576022      1.755746
  H      -9.203139     -3.765926      1.404881
  H     -10.395238     -4.314780      2.578985
  H      -9.287332     -3.316607      4.408518
  H      -8.911541     -2.171724      3.128500
  H      -6.840437     -2.656810      4.312235
  H      -6.733789     -3.368095      2.708110
  H      -4.587878      3.631033      7.006119
  H      -2.799152      3.634039      6.857163
  H      -3.569802      3.168574      8.425007
  H      -4.577525      1.138501      7.261207
  H      -3.826906      1.622256      5.730758
  H      -2.307531      0.847565      8.264481
  H      -1.589758      1.357364      6.751762
  H      -2.585080     -2.430289      5.398517
  H       0.219785     -3.082277      6.068012
  H      -0.489333     -3.464470      4.477052
  H      -2.439103     -3.796848      7.683389
  H      -2.062699     -5.502770      7.916019
  H      -0.233303     -3.091242      8.378948
  H      -0.753661     -4.325006      9.538523
  H       1.287915     -5.366145      9.089462
  H       1.577744     -4.377345      7.666924
  H      -0.178759     -6.873515      7.744197
  H       1.433740     -6.761847      7.036912
  H      -0.391190     -6.560589      5.323856
  H       0.713990     -5.217140      5.331877
  N      -4.418286     -2.857241      5.024671
  N      -4.890889     -1.685478      5.612053
  H      -5.063758     -0.951378      4.903361
  H      -5.793443     -1.874251      6.152809
  H      -4.172270     -1.272840      6.251204
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066180242497
  N      -3.083361     -3.646513      2.337338
  C      -2.279407     -4.582403      1.531081
  C      -1.967508     -5.851048      2.303822
  N      -3.136974     -6.264604      3.110003
  C      -4.281521     -6.749799      2.318784
  C      -5.512540     -6.645654      3.193068
  N      -5.582229     -5.296250      3.769993
  Mo     -3.843994     -4.302276      4.064505
  N      -2.470540     -5.076644      5.319332
  C      -2.862834     -6.475235      5.530392
  C      -2.747752     -7.215760      4.194251
  H      -3.902278     -6.544089      5.897616
  H      -2.237277     -6.964172      6.294611
  H      -3.394526     -8.104839      4.166041
  H      -1.716242     -7.550634      4.012981
  H      -6.384448     -6.862403      2.562742
  H      -5.488518     -7.427413      3.978832
  H      -4.401278     -6.090590      1.447454
  H      -4.115164     -7.780583      1.960754
  H      -1.313822     -4.132021      1.234084
  H      -2.808108     -4.820385      0.585650
  H      -1.155173     -5.658391      3.016734
  H      -1.645940     -6.658861      1.622220
  C       0.602871      1.693526      2.181859
  C      -0.605876      2.598858      2.447586
  C      -1.336088      2.284380      3.742516
  O      -1.789441      0.886692      3.779174
  C      -2.977433      0.598588      3.146482
  O      -3.720330      1.414662      2.635163
  N      -3.207911     -0.742714      3.223706
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  C      -4.703784     -2.996059      0.544345
  C      -4.551535     -2.525109     -0.890756
  C      -4.209740     -1.035633     -0.948085
  C      -2.876038     -0.732849     -0.229333
  C      -2.422746     -1.902768      0.652666
  C     -11.243536     -0.193958      9.377564
  C     -10.906371     -1.533492      8.736044
  C      -9.470802     -1.561671      8.255236
  O      -9.237043     -2.863118      7.649790
  C      -8.049583     -3.036555      7.039336
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  N      -7.959082     -4.281418      6.521799
  C      -6.808006     -4.800216      5.812066
  C      -6.927794     -4.847580      4.262233
  C      -8.070688     -5.826258      3.895922
  C      -8.606857     -5.608257      2.478695
  C      -9.332049     -4.247842      2.379964
  C      -8.783647     -3.242961      3.414304
  C      -7.287300     -3.457111      3.653074
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  C      -3.755816      1.674164      6.827888
  C      -2.485670      0.920946      7.205425
  O      -2.599764     -0.432358      6.673447
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  O      -0.329908     -0.743392      6.849253
  N      -1.648582     -2.211823      5.714208
  C      -0.728993     -3.304289      5.526830
  C      -1.264280     -4.642825      6.070898
  C      -1.636290     -4.489850      7.559678
  C      -0.445133     -4.110454      8.451712
  C       0.827489     -4.942319      8.151675
  C       0.519956     -6.135445      7.239682
  C      -0.081446     -5.660314      5.909030
  H       1.348233      1.764996      2.988726
  H       1.110235      1.967029      1.248880
  H       0.289604      0.643526      2.098910
  H      -1.329993      2.538884      1.619268
  H      -0.281276      3.653979      2.508929
  H      -2.219985      2.959489      3.889676
  H      -0.641249      2.375615      4.615088
  H      -2.440189     -1.297021      3.574609
  H      -4.602605     -0.621790      1.719979
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  H      -5.661723     -2.643643      0.934164
  H      -5.478657     -2.732783     -1.434825
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  H      -4.163622     -0.691452     -1.985248
  H      -5.035108     -0.471059     -0.474024
  H      -2.971377      0.192171      0.363146
  H      -2.078565     -0.541275     -0.962341
  H      -2.011425     -2.688175      0.000225
  H      -1.597569     -1.581664      1.311385
  H     -11.105606      0.631905      8.664498
  H     -10.610493      0.002992     10.251104
  H     -12.287228     -0.173915      9.714442
  H     -11.572524     -1.723279      7.884974
  H     -11.065322     -2.351942      9.458610
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  H      -9.271566     -0.784223      7.508638
  H      -8.756538     -4.887377      6.694062
  H      -6.607164     -5.820179      6.175202
  H      -5.942004     -4.178287      6.066302
  H      -7.770500     -6.868780      4.078044
  H      -8.899145     -5.639092      4.598744
  H      -9.281908     -6.429365      2.196049
  H      -7.772588     -5.633512      1.757227
  H      -9.215492     -3.841582      1.360343
  H     -10.413035     -4.384194      2.539011
  H      -9.328783     -3.341197      4.368623
  H      -8.955872     -2.208704      3.070596
  H      -6.889449     -2.653988      4.283387
  H      -6.765474     -3.383318      2.685632
  H      -4.624077      3.648455      7.026568
  H      -2.858070      3.654640      6.889906
  H      -3.630927      3.162301      8.409553
  H      -4.638581      1.158914      7.254363
  H      -3.869524      1.657247      5.728906
  H      -2.356455      0.860233      8.309975
  H      -1.575123      1.387408      6.777015
  H      -2.598792     -2.412366      5.382659
  H       0.208868     -3.048753      6.037114
  H      -0.500583     -3.434273      4.457325
  H      -2.437766     -3.743455      7.646603
  H      -2.067968     -5.440214      7.899464
  H      -0.221979     -3.051517      8.334537
  H      -0.740776     -4.239121      9.491418
  H       1.300524     -5.293093      9.093125
  H       1.583572     -4.298535      7.650906
  H      -0.174695     -6.833054      7.746489
  H       1.438890     -6.713620      7.038138
  H      -0.396369     -6.529116      5.317008
  H       0.711837     -5.173238      5.317742
  N      -4.438956     -2.849243      5.020338
  N      -4.914734     -1.675871      5.603476
  H      -5.098545     -0.935305      4.889093
  H      -5.815610     -1.874360      6.154724
  H      -4.187319     -1.262491      6.240509
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.067653836481
  N      -3.068589     -3.674525      2.335984
  C      -2.270543     -4.618597      1.537202
  C      -1.967842     -5.882538      2.312783
  N      -3.137336     -6.288056      3.116607
  C      -4.282142     -6.770597      2.327061
  C      -5.509391     -6.658582      3.202115
  N      -5.574803     -5.304282      3.769913
  Mo     -3.839317     -4.318139      4.066182
  N      -2.474604     -5.093040      5.324743
  C      -2.870457     -6.490154      5.538690
  C      -2.755299     -7.235525      4.203538
  H      -3.910183     -6.557123      5.904507
  H      -2.246410     -6.977210      6.305365
  H      -3.405080     -8.120577      4.175766
  H      -1.726281     -7.575993      4.024802
  H      -6.381498     -6.881395      2.576180
  H      -5.483520     -7.433563      3.994617
  H      -4.397790     -6.115473      1.456726
  H      -4.122885     -7.803231      1.971460
  H      -1.307214     -4.178753      1.244412
  H      -2.793963     -4.859940      0.596163
  H      -1.158758     -5.692689      3.027352
  H      -1.648051     -6.691934      1.631933
  C       0.536272      1.827362      2.123244
  C      -0.705909      2.656045      2.409264
  C      -1.385169      2.298366      3.722950
  O      -1.763207      0.898992      3.771418
  C      -2.943870      0.589683      3.151556
  O      -3.716473      1.396359      2.641670
  N      -3.153221     -0.756229      3.225343
  C      -4.139995     -1.411010      2.368245
  C      -3.545369     -2.525122      1.486920
  C      -4.682544     -3.007624      0.527306
  C      -4.538108     -2.508705     -0.917647
  C      -4.201278     -1.016963     -0.950949
  C      -2.867492     -0.734678     -0.224187
  C      -2.402686     -1.914982      0.649053
  C     -11.245756     -0.186035      9.390623
  C     -10.911936     -1.521606      8.744637
  C      -9.475123     -1.556684      8.263109
  O      -9.245030     -2.859190      7.655210
  C      -8.057354     -3.041244      7.035368
  O      -7.186903     -2.158251      6.973001
  N      -7.967087     -4.283446      6.514385
  C      -6.811071     -4.808488      5.810975
  C      -6.921023     -4.848428      4.258782
  C      -8.070483     -5.813057      3.873073
  C      -8.596425     -5.570953      2.456490
  C      -9.312963     -4.208838      2.373549
  C      -8.762817     -3.230565      3.423339
  C      -7.268253     -3.453287      3.666045
  C      -3.678036      3.116543      7.324897
  C      -3.713633      1.668825      6.832862
  C      -2.445847      0.915325      7.202524
  O      -2.570949     -0.430906      6.672386
  C      -1.390583     -1.113959      6.449031
  O      -0.301645     -0.731930      6.881791
  N      -1.640875     -2.231934      5.712027
  C      -0.723746     -3.328815      5.531913
  C      -1.268359     -4.665654      6.080237
  C      -1.645903     -4.515604      7.569635
  C      -0.463267     -4.124961      8.474840
  C       0.810948     -4.947540      8.170716
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  C      -0.096838     -5.691582      5.927210
  H       1.277246      1.931708      2.934883
  H       1.000339      2.135948      1.176246
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  H      -1.427007      2.560924      1.585019
  H      -0.452549      3.722537      2.463111
  H      -2.276375      2.909936      3.884983
  H      -0.704165      2.408959      4.574476
  H      -2.366858     -1.315961      3.566358
  H      -4.578799     -0.633723      1.729735
  H      -4.967468     -1.847248      2.952650
  H      -4.735500     -4.106434      0.546154
  H      -5.646655     -2.652519      0.935735
  H      -5.468145     -2.702756     -1.464113
  H      -3.753701     -3.079831     -1.432838
  H      -4.162756     -0.647753     -2.004361
  H      -5.025703     -0.455042     -0.465872
  H      -2.962542      0.166712      0.376406
  H      -2.082004     -0.527237     -0.960929
  H      -1.995480     -2.681609     -0.002840
  H      -1.592263     -1.604052      1.304661
  H     -11.109970      0.641961      8.681554
  H     -10.604365      0.009065     10.261084
  H     -12.287697     -0.171912      9.732088
  H     -11.574861     -1.708119      7.892023
  H     -11.075806     -2.334892      9.462535
  H      -8.765129     -1.426972      9.093161
  H      -9.276245     -0.775882      7.511799
  H      -8.764997     -4.893185      6.690418
  H      -6.620111     -5.831191      6.171067
  H      -5.941391     -4.192117      6.071763
  H      -7.776355     -6.854996      4.040780
  H      -8.902391     -5.632062      4.570445
  H      -9.275877     -6.381367      2.155996
  H      -7.758142     -5.591407      1.743666
  H      -9.188409     -3.787085      1.367009
  H     -10.395530     -4.340765      2.523957
  H      -9.308906     -3.343560      4.366638
  H      -8.929853     -2.196835      3.099759
  H      -6.869205     -2.662072      4.310840
  H      -6.739426     -3.369206      2.708133
  H      -4.593059      3.647415      7.035730
  H      -2.832007      3.662346      6.894664
  H      -3.588875      3.166917      8.407417
  H      -4.587683      1.146566      7.259704
  H      -3.828471      1.653752      5.740222
  H      -2.308454      0.851309      8.297950
  H      -1.540877      1.382455      6.764126
  H      -2.588695     -2.422627      5.382885
  H       0.209047     -3.078043      6.039283
  H      -0.495994     -3.466338      4.464257
  H      -2.457514     -3.777140      7.654935
  H      -2.070300     -5.475282      7.908538
  H      -0.245446     -3.047690      8.376286
  H      -0.777739     -4.279823      9.520886
  H       1.276141     -5.289429      9.110354
  H       1.565940     -4.314309      7.669081
  H      -0.208407     -6.821034      7.778383
  H       1.402003     -6.730313      7.081401
  H      -0.424257     -6.572466      5.349081
  H       0.704783     -5.222821      5.321604
  N      -4.433154     -2.864662      5.018955
  N      -4.912683     -1.688159      5.603406
  H      -5.099614     -0.953215      4.887417
  H      -5.811322     -1.886947      6.153937
  H      -4.188691     -1.266916      6.239773
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.065217352493
  N      -3.074781     -3.655265      2.329873
  C      -2.280139     -4.594021      1.524248
  C      -1.965607     -5.859657      2.298284
  N      -3.130893     -6.269409      3.109026
  C      -4.277840     -6.756620      2.322709
  C      -5.504535     -6.651958      3.201529
  N      -5.574608     -5.301605      3.770698
  Mo     -3.837181     -4.307866      4.062179
  N      -2.460068     -5.079689      5.313513
  C      -2.850858     -6.476367      5.528143
  C      -2.739131     -7.219410      4.193924
  H      -3.888158     -6.545224      5.897759
  H      -2.222979     -6.962925      6.291238
  H      -3.387369     -8.108977      4.168668
  H      -1.706748     -7.555933      4.010846
  H      -6.379559     -6.875309      2.577910
  H      -5.474881     -7.428778      3.992132
  H      -4.400284     -6.099029      1.450454
  H      -4.113768     -7.788971      1.966659
  H      -1.318972     -4.148118      1.221735
  H      -2.815221     -4.833406      0.585224
  H      -1.149934     -5.667116      3.007477
  H      -1.649262     -6.669535      1.616347
  C       0.604444      1.724161      2.214751
  C      -0.611305      2.613726      2.466196
  C      -1.339012      2.300200      3.756615
  O      -1.763614      0.908513      3.811067
  C      -2.929578      0.614935      3.183056
  O      -3.691261      1.449384      2.682525
  N      -3.160192     -0.741997      3.236491
  C      -4.141241     -1.390869      2.381234
  C      -3.560290     -2.506696      1.486458
  C      -4.731421     -2.987511      0.544945
  C      -4.610834     -2.504822     -0.913093
  C      -4.239057     -1.027723     -0.956917
  C      -2.861933     -0.747953     -0.259305
  C      -2.401759     -1.927492      0.613145
  C     -11.262114     -0.166491      9.344218
  C     -10.912235     -1.523172      8.717153
  C      -9.474817     -1.551044      8.236579
  O      -9.235649     -2.860113      7.642775
  C      -8.052605     -3.039817      7.033305
  O      -7.189297     -2.152126      6.962531
  N      -7.959343     -4.288733      6.519433
  C      -6.801123     -4.809921      5.818108
  C      -6.919020     -4.854795      4.268770
  C      -8.063939     -5.831548      3.902053
  C      -8.609339     -5.601405      2.490699
  C      -9.335561     -4.243076      2.412880
  C      -8.776875     -3.249654      3.448973
  C      -7.278017     -3.464314      3.673445
  C      -3.730222      3.119065      7.314941
  C      -3.758434      1.666809      6.818743
  C      -2.496891      0.925268      7.191968
  O      -2.604344     -0.429889      6.668537
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  O      -0.322094     -0.701360      6.877563
  N      -1.649695     -2.212606      5.703836
  C      -0.722283     -3.304229      5.519656
  C      -1.254379     -4.648555      6.064966
  C      -1.625236     -4.505192      7.558166
  C      -0.441989     -4.127895      8.461644
  C       0.822436     -4.954175      8.148144
  C       0.521747     -6.136850      7.230118
  C      -0.071431     -5.667690      5.899875
  H       1.348418      1.817719      3.014561
  H       1.110515      1.986987      1.285599
  H       0.298418      0.670621      2.154933
  H      -1.334029      2.534518      1.643445
  H      -0.298587      3.674206      2.510941
  H      -2.211589      2.942425      3.888860
  H      -0.671402      2.404407      4.612629
  H      -2.381433     -1.309901      3.578032
  H      -4.582038     -0.616816      1.749153
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  H      -4.802343     -4.081319      0.573958
  H      -5.687391     -2.621381      0.970454
  H      -5.564917     -2.689835     -1.444791
  H      -3.837310     -3.090325     -1.449487
  H      -4.211482     -0.683267     -1.985036
  H      -5.026785     -0.464477     -0.467887
  H      -2.918154      0.193342      0.357936
  H      -2.058443     -0.578574     -1.025961
  H      -2.018918     -2.729796     -0.068877
  H      -1.531173     -1.623215      1.263002
  H     -11.133022      0.658192      8.624846
  H     -10.621679      0.047118     10.217595
  H     -12.310156     -0.156463      9.682445
  H     -11.582202     -1.731881      7.859649
  H     -11.064100     -2.333856      9.448801
  H      -8.762568     -1.406792      9.064949
  H      -9.287349     -0.772646      7.475371
  H      -8.748144     -4.894793      6.696423
  H      -6.602117     -5.831079      6.181146
  H      -5.935993     -4.188246      6.077312
  H      -7.762759     -6.872924      4.072321
  H      -8.887553     -5.651176      4.611013
  H      -9.286228     -6.420136      2.204416
  H      -7.780773     -5.619073      1.764272
  H      -9.230634     -3.827534      1.400486
  H     -10.413088     -4.381863      2.581426
  H      -9.312771     -3.356587      4.404663
  H      -8.952403     -2.215182      3.117163
  H      -6.875367     -2.667629      4.309225
  H      -6.760054     -3.383472      2.706918
  H      -4.649324      3.641187      7.015923
  H      -2.867739      3.670763      6.889124
  H      -3.653392      3.174992      8.419315
  H      -4.634704      1.138227      7.239062
  H      -3.863146      1.646234      5.721647
  H      -2.360078      0.870813      8.271035
  H      -1.614097      1.398519      6.760854
  H      -2.598169     -2.415419      5.381040
  H       0.212671     -3.042839      6.028452
  H      -0.492414     -3.442290      4.447866
  H      -2.429959     -3.762943      7.650023
  H      -2.050121     -5.463671      7.893127
  H      -0.225571     -3.052961      8.361052
  H      -0.742966     -4.281249      9.512943
  H       1.274564     -5.299534      9.071731
  H       1.567541     -4.329468      7.661696
  H      -0.175948     -6.823788      7.731286
  H       1.436592     -6.716047      7.033870
  H      -0.383754     -6.538054      5.314324
  H       0.721030     -5.188661      5.306345
  N      -4.441440     -2.862362      5.027149
  N      -4.923985     -1.684516      5.604170
  H      -5.114368     -0.953435      4.889542
  H      -5.821189     -1.884119      6.155916
  H      -4.201448     -1.258942      6.237024
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066416471881
  N      -3.063358     -3.664894      2.343596
  C      -2.263332     -4.607015      1.543032
  C      -1.965154     -5.878503      2.314443
  N      -3.138337     -6.283775      3.116040
  C      -4.281384     -6.762259      2.322304
  C      -5.512231     -6.649445      3.191230
  N      -5.577363     -5.300030      3.767586
  Mo     -3.836066     -4.314460      4.067452
  N      -2.472407     -5.094651      5.322201
  C      -2.873305     -6.491755      5.534551
  C      -2.761764     -7.235536      4.199921
  H      -3.913160     -6.552043      5.899978
  H      -2.252897     -6.984021      6.298728
  H      -3.415546     -8.116224      4.169674
  H      -1.736040     -7.581087      4.021107
  H      -6.381377     -6.860467      2.559148
  H      -5.496607     -7.429868      3.973538
  H      -4.393575     -6.102599      1.452795
  H      -4.121032     -7.794216      1.964166
  H      -1.296390     -4.165318      1.255893
  H      -2.784790     -4.840554      0.595729
  H      -1.155725     -5.691680      3.029794
  H      -1.646390     -6.688254      1.633763
  C       0.533116      1.751096      2.172809
  C      -0.708089      2.625201      2.435071
  C      -1.422223      2.304960      3.738164
  O      -1.828213      0.909976      3.797349
  C      -2.981345      0.602181      3.167286
  O      -3.721000      1.417925      2.645332
  N      -3.199714     -0.755372      3.229676
  C      -4.139290     -1.410360      2.373661
  C      -3.541457     -2.512531      1.499629
  C      -4.681050     -2.993077      0.545633
  C      -4.541549     -2.489683     -0.905091
  C      -4.188364     -0.997067     -0.934069
  C      -2.859222     -0.724214     -0.214094
  C      -2.399863     -1.904219      0.660703
  C     -11.241916     -0.164174      9.350030
  C     -10.898372     -1.524940      8.719473
  C      -9.462363     -1.552832      8.243148
  O      -9.224182     -2.865273      7.650358
  C      -8.041462     -3.037081      7.040069
  O      -7.178162     -2.143427      6.973595
  N      -7.952082     -4.284690      6.524809
  C      -6.801083     -4.807579      5.816725
  C      -6.922042     -4.847390      4.265598
  C      -8.072885     -5.818546      3.903063
  C      -8.609564     -5.598608      2.482304
  C      -9.324107     -4.226440      2.383312
  C      -8.771185     -3.223589      3.420378
  C      -7.275437     -3.450030      3.660322
  C      -3.677250      3.107243      7.300631
  C      -3.727748      1.664230      6.816432
  C      -2.474761      0.905174      7.190501
  O      -2.589436     -0.447400      6.665534
  C      -1.392232     -1.123410      6.444324
  O      -0.316871     -0.753995      6.834059
  N      -1.643285     -2.225506      5.721129
  C      -0.728289     -3.323409      5.533009
  C      -1.266507     -4.665059      6.078519
  C      -1.637890     -4.513846      7.570985
  C      -0.449619     -4.126429      8.458208
  C       0.833028     -4.950083      8.146261
  C       0.526469     -6.146914      7.247855
  C      -0.083367     -5.687305      5.916435
  H       1.276860      1.860629      2.978716
  H       1.020116      2.029192      1.225561
  H       0.268968      0.689860      2.107792
  H      -1.438225      2.535385      1.602806
  H      -0.417499      3.695343      2.487797
  H      -2.309026      2.935694      3.875769
  H      -0.747733      2.423619      4.593261
  H      -2.433824     -1.304419      3.593577
  H      -4.573753     -0.644291      1.725705
  H      -4.957057     -1.848970      2.961014
  H      -4.729987     -4.096295      0.567293
  H      -5.648929     -2.645911      0.958615
  H      -5.488679     -2.670385     -1.454530
  H      -3.752812     -3.077842     -1.440142
  H      -4.146603     -0.634607     -1.955164
  H      -4.996239     -0.429205     -0.448626
  H      -2.948647      0.186111      0.386612
  H      -2.078581     -0.525042     -0.944710
  H      -1.991857     -2.674217      0.007379
  H      -1.583714     -1.595280      1.317928
  H     -11.107772      0.659307      8.628317
  H     -10.607951      0.047108     10.227971
  H     -12.284309     -0.145036      9.684975
  H     -11.567070     -1.728557      7.863914
  H     -11.051093     -2.340514      9.448663
  H      -8.749557     -1.409287      9.074617
  H      -9.270113     -0.777451      7.490624
  H      -8.743417     -4.889474      6.700519
  H      -6.607508     -5.829590      6.177524
  H      -5.933000     -4.193720      6.075640
  H      -7.782472     -6.867191      4.089598
  H      -8.898931     -5.618295      4.609131
  H      -9.291439     -6.416610      2.203406
  H      -7.778148     -5.633637      1.756246
  H      -9.203372     -3.819893      1.362353
  H     -10.404859     -4.351787      2.541194
  H      -9.317588     -3.317538      4.379183
  H      -8.938918     -2.183947      3.074596
  H      -6.876426     -2.647320      4.294848
  H      -6.750174     -3.377548      2.690534
  H      -4.589222      3.640631      7.010466
  H      -2.817669      3.643479      6.861054
  H      -3.586151      3.158963      8.406123
  H      -4.604083      1.155604      7.246697
  H      -3.840715      1.642671      5.718693
  H      -2.338960      0.846495      8.277229
  H      -1.587189      1.365347      6.760871
  H      -2.597116     -2.428601      5.397878
  H       0.215034     -3.067521      6.040526
  H      -0.506529     -3.453041      4.457292
  H      -2.445247     -3.771341      7.660084
  H      -2.060347     -5.469265      7.914632
  H      -0.238958     -3.057824      8.340009
  H      -0.742910     -4.262622      9.504281
  H       1.317112     -5.288887      9.082206
  H       1.576329     -4.310488      7.627572
  H      -0.163774     -6.839199      7.765305
  H       1.448271     -6.723777      7.046799
  H      -0.401752     -6.559788      5.339972
  H       0.704924     -5.211947      5.312293
  N      -4.431534     -2.865161      5.033477
  N      -4.905853     -1.681377      5.597217
  H      -5.087313     -0.956304      4.876836
  H      -5.804924     -1.868389      6.148415
  H      -4.183500     -1.259711      6.229120
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066369930776
  N      -3.076016     -3.670341      2.332131
  C      -2.279933     -4.615942      1.526140
  C      -1.976273     -5.879910      2.305672
  N      -3.147659     -6.281604      3.112490
  C      -4.294918     -6.761494      2.321560
  C      -5.523772     -6.645535      3.195724
  N      -5.586640     -5.292593      3.766480
  Mo     -3.846999     -4.311672      4.061670
  N      -2.475899     -5.086054      5.316616
  C      -2.875174     -6.481694      5.534086
  C      -2.765961     -7.229501      4.200518
  H      -3.915044     -6.543527      5.902978
  H      -2.250841     -6.969780      6.299893
  H      -3.419180     -8.112990      4.176425
  H      -1.737666     -7.573117      4.020294
  H      -6.400153     -6.862729      2.566395
  H      -5.502167     -7.423058      3.986785
  H      -4.410188     -6.105688      1.448377
  H      -4.137437     -7.794229      1.966205
  H      -1.307352     -4.174412      1.221458
  H      -2.816814     -4.857372      0.579474
  H      -1.162085     -5.689824      3.018515
  H      -1.660444     -6.691619      1.625546
  C       0.568698      1.815331      2.145765
  C      -0.659451      2.662550      2.429846
  C      -1.357533      2.288180      3.740764
  O      -1.739725      0.884375      3.773373
  C      -2.921491      0.583169      3.139312
  O      -3.686728      1.391694      2.630747
  N      -3.144099     -0.752906      3.218068
  C      -4.135464     -1.403441      2.362069
  C      -3.549815     -2.524761      1.483657
  C      -4.683189     -3.010469      0.532906
  C      -4.527112     -2.534970     -0.889170
  C      -4.176533     -1.049862     -0.946016
  C      -2.839197     -0.764324     -0.232680
  C      -2.396014     -1.936827      0.647927
  C     -11.237307     -0.200291      9.407899
  C     -10.903806     -1.533893      8.758679
  C      -9.472006     -1.563401      8.267655
  O      -9.241991     -2.865195      7.659554
  C      -8.057270     -3.041702      7.038034
  O      -7.189598     -2.155488      6.972718
  N      -7.969458     -4.286345      6.519011
  C      -6.816727     -4.807654      5.810431
  C      -6.930795     -4.843723      4.260846
  C      -8.074774     -5.810913      3.874396
  C      -8.598299     -5.569511      2.462564
  C      -9.320323     -4.214775      2.381313
  C      -8.779044     -3.237415      3.432488
  C      -7.284851     -3.451087      3.674721
  C      -3.698195      3.114777      7.312938
  C      -3.736445      1.669823      6.828697
  C      -2.472504      0.908943      7.207612
  O      -2.593041     -0.435494      6.671049
  C      -1.404315     -1.114650      6.451445
  O      -0.324643     -0.746313      6.878413
  N      -1.651745     -2.220733      5.704603
  C      -0.732606     -3.316092      5.524186
  C      -1.271310     -4.651962      6.071505
  C      -1.652847     -4.502016      7.559878
  C      -0.472398     -4.109322      8.462823
  C       0.812104     -4.925543      8.148770
  C       0.518810     -6.122413      7.243984
  C      -0.086036     -5.663501      5.915049
  H       1.294666      1.891246      2.964085
  H       1.052903      2.141619      1.201036
  H       0.313740      0.751398      2.042871
  H      -1.366776      2.596162      1.597291
  H      -0.390551      3.721841      2.503388
  H      -2.258539      2.917026      3.903951
  H      -0.675605      2.383844      4.613157
  H      -2.371154     -1.313364      3.570076
  H      -4.570766     -0.617932      1.719885
  H      -4.968290     -1.838345      2.947724
  H      -4.742863     -4.103671      0.558984
  H      -5.632202     -2.656552      0.920447
  H      -5.447470     -2.736554     -1.425169
  H      -3.756335     -3.107143     -1.380473
  H      -4.136259     -0.690086     -2.002680
  H      -5.008691     -0.482629     -0.456401
  H      -2.923542      0.153480      0.354483
  H      -2.049795     -0.578703     -0.965596
  H      -1.992723     -2.720805      0.002566
  H      -1.579154     -1.624476      1.303809
  H     -11.106331      0.628257      8.697969
  H     -10.596954     -0.007490     10.274936
  H     -12.280084     -0.187931      9.755672
  H     -11.573734     -1.722443      7.910300
  H     -11.058939     -2.350799      9.480499
  H      -8.759347     -1.432473      9.095339
  H      -9.277280     -0.784409      7.518450
  H      -8.765892     -4.891963      6.695388
  H      -6.623340     -5.830043      6.167411
  H      -5.947843     -4.190526      6.069780
  H      -7.779034     -6.849239      4.040995
  H      -8.907952     -5.633783      4.569912
  H      -9.272317     -6.380433      2.160831
  H      -7.758875     -5.583667      1.752268
  H      -9.194202     -3.791227      1.377564
  H     -10.403262     -4.353158      2.528207
  H      -9.328222     -3.356095      4.373431
  H      -8.949410     -2.205127      3.112223
  H      -6.892839     -2.663457      4.320435
  H      -6.756927     -3.358873      2.718598
  H      -4.614163      3.652300      7.012569
  H      -2.847188      3.648838      6.880949
  H      -3.612663      3.166892      8.407324
  H      -4.610657      1.155150      7.254278
  H      -3.850992      1.654426      5.734490
  H      -2.343427      0.841059      8.308661
  H      -1.563248      1.371868      6.779079
  H      -2.603057     -2.421281      5.384154
  H       0.204493     -3.062533      6.034163
  H      -0.504868     -3.452029      4.453714
  H      -2.464895     -3.764115      7.646349
  H      -2.076598     -5.460920      7.896015
  H      -0.260636     -3.027874      8.365135
  H      -0.782233     -4.264047      9.511282
  H       1.285773     -5.270694      9.078854
  H       1.555189     -4.277388      7.647822
  H      -0.170148     -6.819069      7.752532
  H       1.440436     -6.693576      7.047409
  H      -0.396312     -6.538599      5.335945
  H       0.701339     -5.179669      5.317222
  N      -4.447058     -2.866920      5.024548
  N      -4.926748     -1.684203      5.592098
  H      -5.114842     -0.956599      4.869510
  H      -5.825785     -1.880311      6.144943
  H      -4.204344     -1.258154      6.225401
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066851320203
  N      -3.068963     -3.670099      2.330669
  C      -2.270256     -4.612603      1.537625
  C      -1.967342     -5.875918      2.312637
  N      -3.136286     -6.278793      3.116517
  C      -4.277869     -6.763598      2.325504
  C      -5.508236     -6.650654      3.194471
  N      -5.578897     -5.297586      3.762897
  Mo     -3.841314     -4.310308      4.061604
  N      -2.471136     -5.077739      5.317997
  C      -2.865055     -6.473865      5.538383
  C      -2.753273     -7.223734      4.205879
  H      -3.903367     -6.538835      5.907662
  H      -2.239072     -6.957874      6.305334
  H      -3.404238     -8.108443      4.182037
  H      -1.724569     -7.565539      4.026887
  H      -6.377154     -6.872316      2.565384
  H      -5.485961     -7.427564      3.986311
  H      -4.391287     -6.109979      1.453494
  H      -4.115208     -7.797289      1.973271
  H      -1.312619     -4.170758      1.249574
  H      -2.787850     -4.853956      0.600660
  H      -1.158425     -5.685341      3.025404
  H      -1.649141     -6.688153      1.634595
  C       0.594206      1.735746      2.173958
  C      -0.618642      2.612954      2.443209
  C      -1.323237      2.279096      3.740479
  O      -1.743760      0.884963      3.786757
  C      -2.932398      0.589389      3.166934
  O      -3.703480      1.405272      2.667252
  N      -3.145795     -0.757232      3.227711
  C      -4.137200     -1.407292      2.372761
  C      -3.547881     -2.521464      1.483456
  C      -4.703140     -2.997708      0.530754
  C      -4.587634     -2.485353     -0.931272
  C      -4.228981     -0.996357     -0.945644
  C      -2.873315     -0.731084     -0.232063
  C      -2.400750     -1.923334      0.629975
  C     -11.242569     -0.197170      9.399833
  C     -10.905939     -1.528487      8.753531
  C      -9.470822     -1.560538      8.265373
  O      -9.242701     -2.860183      7.656707
  C      -8.055279     -3.048667      7.034765
  O      -7.185203     -2.163353      6.965351
  N      -7.967151     -4.287576      6.512913
  C      -6.811907     -4.810318      5.807191
  C      -6.925762     -4.852784      4.255979
  C      -8.065939     -5.830659      3.874484
  C      -8.599614     -5.599429      2.458520
  C      -9.330868     -4.246606      2.375428
  C      -8.787920     -3.259402      3.422567
  C      -7.290294     -3.463301      3.664192
  C      -3.708104      3.120990      7.332133
  C      -3.740196      1.680149      6.822800
  C      -2.472881      0.927525      7.192667
  O      -2.594535     -0.418359      6.657636
  C      -1.410243     -1.096174      6.434080
  O      -0.323474     -0.709247      6.868342
  N      -1.650908     -2.209767      5.694384
  C      -0.729620     -3.304945      5.516958
  C      -1.266847     -4.642681      6.070782
  C      -1.640124     -4.487929      7.561015
  C      -0.454659     -4.096839      8.463190
  C       0.816499     -4.917064      8.162846
  C       0.502115     -6.116657      7.260626
  C      -0.094077     -5.668723      5.917997
  H       1.346548      1.825655      2.977130
  H       1.083662      2.010985      1.242374
  H       0.291181      0.671452      2.099414
  H      -1.341765      2.536590      1.622324
  H      -0.317581      3.673942      2.500791
  H      -2.201678      2.919292      3.895941
  H      -0.636686      2.376582      4.593786
  H      -2.363307     -1.321973      3.568451
  H      -4.580073     -0.629294      1.739823
  H      -4.960242     -1.844810      2.961907
  H      -4.751094     -4.097328      0.545545
  H      -5.672583     -2.649358      0.963462
  H      -5.544985     -2.652123     -1.472381
  H      -3.812607     -3.074587     -1.484512
  H      -4.199726     -0.630878     -1.986524
  H      -5.027471     -0.421932     -0.451716
  H      -2.947835      0.173393      0.380379
  H      -2.089709     -0.533523     -0.986444
  H      -2.005805     -2.706570     -0.050540
  H      -1.553899     -1.624522      1.288931
  H     -11.109314      0.630512      8.694171
  H     -10.602226     -0.002739     10.268527
  H     -12.284955     -0.182826      9.740516
  H     -11.571587     -1.715415      7.905136
  H     -11.065484     -2.342012      9.471419
  H      -8.762244     -1.433480      9.089444
  H      -9.274013     -0.780617      7.511573
  H      -8.766257     -4.900843      6.693765
  H      -6.616352     -5.833645      6.166711
  H      -5.943130     -4.191388      6.069221
  H      -7.762881     -6.869561      4.046048
  H      -8.896808     -5.653037      4.572675
  H      -9.271576     -6.418698      2.162538
  H      -7.764968     -5.612518      1.742446
  H      -9.215756     -3.825594      1.368710
  H     -10.411071     -4.390780      2.528158
  H      -9.329501     -3.375258      4.366895
  H      -8.967017     -2.228927      3.096493
  H      -6.900601     -2.668936      4.310028
  H      -6.766050     -3.371725      2.706707
  H      -4.619216      3.651356      7.045042
  H      -2.857156      3.677549      6.918507
  H      -3.630967      3.156861      8.407389
  H      -4.623652      1.151774      7.237890
  H      -3.846582      1.677055      5.729799
  H      -2.339420      0.858357      8.285120
  H      -1.566639      1.400411      6.761054
  H      -2.601528     -2.414380      5.380452
  H       0.202180     -3.048697      6.019399
  H      -0.504593     -3.445498      4.450411
  H      -2.450102     -3.748498      7.645627
  H      -2.063623     -5.446195      7.903360
  H      -0.239778     -3.026002      8.357814
  H      -0.759524     -4.245643      9.507915
  H       1.284020     -5.252623      9.104131
  H       1.567614     -4.284908      7.659005
  H      -0.200304     -6.793362      7.774386
  H       1.408435     -6.701996      7.073832
  H      -0.425663     -6.554191      5.343163
  H       0.706045     -5.202358      5.306037
  N      -4.445248     -2.867768      5.024234
  N      -4.926989     -1.678440      5.584275
  H      -5.116354     -0.954116      4.857247
  H      -5.825106     -1.870534      6.138180
  H      -4.202363     -1.248919      6.216406
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.066333742136
  N      -3.060511     -3.672402      2.333053
  C      -2.264168     -4.617650      1.533066
  C      -1.963486     -5.886172      2.310857
  N      -3.135650     -6.290066      3.116981
  C      -4.283621     -6.774048      2.328764
  C      -5.513568     -6.659857      3.203495
  N      -5.575536     -5.307109      3.767592
  Mo     -3.832613     -4.318048      4.061352
  N      -2.463781     -5.092868      5.315931
  C      -2.862966     -6.488103      5.537032
  C      -2.754259     -7.237946      4.205945
  H      -3.901205     -6.548504      5.906064
  H      -2.238976     -6.974560      6.302926
  H      -3.408725     -8.121219      4.182592
  H      -1.725887     -7.583046      4.026387
  H      -6.387424     -6.879140      2.577657
  H      -5.493412     -7.432466      3.995386
  H      -4.399513     -6.118757      1.453781
  H      -4.125910     -7.808349      1.977012
  H      -1.297565     -4.179359      1.239648
  H      -2.791384     -4.854765      0.588694
  H      -1.151626     -5.696296      3.024255
  H      -1.645838     -6.697864      1.632001
  C       0.518355      1.794211      2.196398
  C      -0.733923      2.642608      2.456206
  C      -1.447441      2.314871      3.755236
  O      -1.833546      0.917671      3.809198
  C      -2.975923      0.605522      3.170923
  O      -3.721687      1.427838      2.651564
  N      -3.188990     -0.759861      3.219030
  C      -4.133446     -1.417202      2.362970
  C      -3.538433     -2.522407      1.483645
  C      -4.687210     -3.011634      0.530960
  C      -4.543051     -2.516577     -0.918533
  C      -4.187602     -1.033662     -0.967417
  C      -2.836504     -0.747619     -0.252063
  C      -2.389694     -1.918258      0.632530
  C     -11.237519     -0.140719      9.349029
  C     -10.893021     -1.505232      8.720031
  C      -9.458638     -1.537862      8.239031
  O      -9.224180     -2.853700      7.651053
  C      -8.043953     -3.025584      7.037830
  O      -7.178655     -2.138743      6.968662
  N      -7.952405     -4.278822      6.526667
  C      -6.799437     -4.807150      5.821975
  C      -6.918784     -4.846165      4.268898
  C      -8.079303     -5.808818      3.909708
  C      -8.616677     -5.584576      2.487238
  C      -9.318964     -4.202687      2.386061
  C      -8.754714     -3.201501      3.420272
  C      -7.259840     -3.443640      3.659611
  C      -3.710494      3.105529      7.348413
  C      -3.744630      1.652749      6.846013
  C      -2.481935      0.908897      7.208612
  O      -2.588250     -0.444676      6.674923
  C      -1.393327     -1.115427      6.452346
  O      -0.310416     -0.723616      6.866256
  N      -1.639977     -2.228906      5.712154
  C      -0.720519     -3.324055      5.520237
  C      -1.257159     -4.666209      6.068173
  C      -1.619590     -4.514908      7.562377
  C      -0.428462     -4.136569      8.449564
  C       0.839062     -4.963408      8.134262
  C       0.519521     -6.153569      7.235227
  C      -0.083300     -5.697490      5.902120
  H       1.257015      1.912915      3.004180
  H       1.003373      2.078200      1.252990
  H       0.271380      0.733966      2.134831
  H      -1.458875      2.540109      1.625737
  H      -0.461647      3.709077      2.501653
  H      -2.335338      2.926737      3.886049
  H      -0.784968      2.439995      4.608814
  H      -2.419534     -1.314919      3.586201
  H      -4.571188     -0.654828      1.721114
  H      -4.948334     -1.856770      2.952366
  H      -4.742899     -4.112310      0.555114
  H      -5.654059     -2.661769      0.944147
  H      -5.476793     -2.714228     -1.460487
  H      -3.758227     -3.087114     -1.434127
  H      -4.144357     -0.678110     -1.997882
  H      -4.992107     -0.481423     -0.490998
  H      -2.910112      0.189293      0.353123
  H      -2.029697     -0.568306     -1.001808
  H      -1.986981     -2.689841     -0.012141
  H      -1.572939     -1.604085      1.284200
  H     -11.109756      0.683382      8.625696
  H     -10.594763      0.074455     10.224482
  H     -12.282039     -0.128129      9.689904
  H     -11.566011     -1.715131      7.862009
  H     -11.042910     -2.316639      9.452377
  H      -8.740962     -1.387931      9.070258
  H      -9.270528     -0.763266      7.476238
  H      -8.741614     -4.881166      6.704126
  H      -6.611122     -5.830083      6.183275
  H      -5.929443     -4.196509      6.083117
  H      -7.796965     -6.860585      4.096734
  H      -8.902862     -5.601227      4.618034
  H      -9.307071     -6.397918      2.210588
  H      -7.785915     -5.628921      1.758424
  H      -9.195344     -3.798870      1.361768
  H     -10.400988     -4.316758      2.547175
  H      -9.302381     -3.286398      4.381682
  H      -8.912116     -2.159568      3.070147
  H      -6.854029     -2.639814      4.293765
  H      -6.730469     -3.378226      2.687997
  H      -4.632930      3.626581      7.063825
  H      -2.851767      3.656968      6.911102
  H      -3.617424      3.161459      8.460584
  H      -4.617284      1.128020      7.273740
  H      -3.857205      1.628566      5.744537
  H      -2.340037      0.850201      8.287365
  H      -1.604290      1.382101      6.778326
  H      -2.592330     -2.433365      5.399766
  H       0.220477     -3.065962      6.023093
  H      -0.501797     -3.453685      4.445582
  H      -2.421387     -3.769603      7.653253
  H      -2.044396     -5.467878      7.908238
  H      -0.214892     -3.069984      8.336278
  H      -0.718611     -4.280636      9.498399
  H       1.313363     -5.297293      9.066934
  H       1.582772     -4.341692      7.619447
  H      -0.178231     -6.830185      7.752268
  H       1.429033     -6.739194      7.036950
  H      -0.413702     -6.571726      5.329190
  H       0.710318     -5.234088      5.291726
  N      -4.433244     -2.876506      5.035598
  N      -4.914075     -1.687136      5.589630
  H      -5.104005     -0.968909      4.864178
  H      -5.810389     -1.877938      6.145208
  H      -4.194618     -1.254260      6.217396
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.067682746107
  N      -3.072608     -3.671721      2.331497
  C      -2.278183     -4.617418      1.525344
  C      -1.974816     -5.882989      2.305359
  N      -3.146053     -6.282466      3.112938
  C      -4.290276     -6.759044      2.320583
  C      -5.520127     -6.640217      3.188589
  N      -5.587669     -5.288181      3.761815
  Mo     -3.843827     -4.311644      4.061716
  N      -2.467326     -5.085082      5.310389
  C      -2.868116     -6.479582      5.530981
  C      -2.766582     -7.230431      4.199315
  H      -3.906461     -6.537678      5.904186
  H      -2.242558     -6.968342      6.294421
  H      -3.424197     -8.109458      4.177859
  H      -1.741145     -7.580040      4.017105
  H      -6.389792     -6.853555      2.555024
  H      -5.503643     -7.419484      3.974596
  H      -4.400221     -6.102398      1.449013
  H      -4.132529     -7.792088      1.964508
  H      -1.305401     -4.175864      1.220901
  H      -2.816242     -4.856864      0.577883
  H      -1.159246     -5.693328      3.016678
  H      -1.661603     -6.696422      1.626326
  C       0.600343      1.751551      2.174605
  C      -0.626590      2.628881      2.457332
  C      -1.341150      2.277896      3.758209
  O      -1.742441      0.878959      3.794311
  C      -2.915919      0.584830      3.162299
  O      -3.669816      1.410022      2.657228
  N      -3.147403     -0.762641      3.224830
  C      -4.127443     -1.405083      2.372389
  C      -3.550303     -2.520876      1.489170
  C      -4.697802     -2.991092      0.543498
  C      -4.564974     -2.496178     -0.891898
  C      -4.198650     -1.009726     -0.921847
  C      -2.854954     -0.751709     -0.222266
  C      -2.399564     -1.940460      0.643158
  C     -11.244089     -0.190185      9.377961
  C     -10.902316     -1.542477      8.739918
  C      -9.470388     -1.564211      8.249080
  O      -9.232441     -2.873364      7.650183
  C      -8.052856     -3.043748      7.034047
  O      -7.193184     -2.148949      6.963072
  N      -7.964368     -4.290310      6.518910
  C      -6.811456     -4.811329      5.811260
  C      -6.931045     -4.846994      4.263486
  C      -8.072767     -5.820844      3.886593
  C      -8.605384     -5.586393      2.475962
  C      -9.334246     -4.233195      2.397333
  C      -8.791074     -3.248790      3.444779
  C      -7.294115     -3.455057      3.677832
  C      -3.696128      3.103774      7.292907
  C      -3.747146      1.665515      6.815232
  C      -2.496977      0.899806      7.195280
  O      -2.611830     -0.445667      6.659106
  C      -1.414400     -1.117790      6.436138
  O      -0.340242     -0.755235      6.846434
  N      -1.652802     -2.210045      5.693413
  C      -0.732444     -3.306008      5.517130
  C      -1.265745     -4.644720      6.067186
  C      -1.652253     -4.492270      7.554638
  C      -0.477524     -4.090129      8.459245
  C       0.817533     -4.895339      8.142450
  C       0.542837     -6.100706      7.243414
  C      -0.070422     -5.649745      5.914497
  H       1.335190      1.822954      2.990241
  H       1.092150      2.065463      1.233224
  H       0.329451      0.691758      2.073854
  H      -1.351158      2.567647      1.623550
  H      -0.330293      3.692307      2.530533
  H      -2.229914      2.911568      3.906155
  H      -0.670666      2.378548      4.623652
  H      -2.379222     -1.325325      3.577036
  H      -4.561267     -0.623745      1.732217
  H      -4.953658     -1.838788      2.959749
  H      -4.756655     -4.085951      0.555348
  H      -5.646743     -2.634881      0.956308
  H      -5.513575     -2.670646     -1.427668
  H      -3.795347     -3.088392     -1.425360
  H      -4.172426     -0.646835     -1.947224
  H      -5.002713     -0.432889     -0.415291
  H      -2.926335      0.157697      0.378653
  H      -2.085943     -0.563548     -0.959134
  H      -2.012727     -2.732218     -0.027059
  H      -1.556688     -1.643434      1.296276
  H     -11.119739      0.637446      8.657730
  H     -10.601406      0.019263     10.247961
  H     -12.286209     -0.180213      9.724992
  H     -11.578552     -1.745556      7.891068
  H     -11.046655     -2.359701      9.469730
  H      -8.752719     -1.421572      9.076189
  H      -9.284165     -0.788918      7.498575
  H      -8.755068     -4.892186      6.693560
  H      -6.616901     -5.833236      6.169503
  H      -5.943892     -4.194484      6.069085
  H      -7.773392     -6.860088      4.055542
  H      -8.901924     -5.643468      4.588147
  H      -9.276570     -6.402813      2.179746
  H      -7.769127     -5.596936      1.760238
  H      -9.215603     -3.810983      1.390472
  H     -10.414418     -4.375965      2.550083
  H      -9.333759     -3.370023      4.392911
  H      -8.970057     -2.214199      3.124382
  H      -6.903612     -2.663614      4.320866
  H      -6.770678     -3.362648      2.717042
  H      -4.602152      3.648444      6.986458
  H      -2.832213      3.628965      6.861128
  H      -3.619149      3.153099      8.399574
  H      -4.620872      1.159476      7.242533
  H      -3.860819      1.651989      5.723642
  H      -2.371973      0.829151      8.290874
  H      -1.596139      1.361268      6.774049
  H      -2.608499     -2.427706      5.387926
  H       0.209511     -3.046963      6.027025
  H      -0.507350     -3.443450      4.442900
  H      -2.468898     -3.758495      7.637714
  H      -2.071981     -5.452439      7.891518
  H      -0.274737     -3.003873      8.363544
  H      -0.787391     -4.247148      9.508115
  H       1.297036     -5.231326      9.064329
  H       1.545751     -4.239030      7.639359
  H      -0.135443     -6.809685      7.754911
  H       1.478619     -6.660781      7.046661
  H      -0.369412     -6.525697      5.342834
  H       0.706847     -5.161574      5.316347
  N      -4.449324     -2.873395      5.034686
  N      -4.924577     -1.681227      5.580913
  H      -5.106994     -0.963890      4.850790
  H      -5.823579     -1.868069      6.134385
  H      -4.203225     -1.253520      6.210720
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.068078958197
  N      -3.067091     -3.675213      2.331227
  C      -2.271446     -4.622787      1.537206
  C      -1.973392     -5.887512      2.311021
  N      -3.144136     -6.285723      3.117810
  C      -4.291325     -6.771216      2.330031
  C      -5.521165     -6.653210      3.204894
  N      -5.584327     -5.297152      3.765297
  Mo     -3.845747     -4.312142      4.058812
  N      -2.474705     -5.079897      5.315966
  C      -2.871304     -6.475440      5.539832
  C      -2.761307     -7.228885      4.209880
  H      -3.909535     -6.537491      5.910042
  H      -2.245440     -6.958525      6.307073
  H      -3.413576     -8.113312      4.189609
  H      -1.733033     -7.572248      4.031145
  H      -6.398474     -6.878396      2.579720
  H      -5.497051     -7.423841      4.004678
  H      -4.408005     -6.120029      1.453442
  H      -4.132504     -7.806004      1.980766
  H      -1.310317     -4.184021      1.247235
  H      -2.791196     -4.862673      0.598610
  H      -1.162339     -5.700474      3.022562
  H      -1.659123     -6.700856      1.631904
  C       0.573056      1.769437      2.187544
  C      -0.646013      2.632826      2.432825
  C      -1.366285      2.290764      3.730772
  O      -1.773334      0.891640      3.776368
  C      -2.945627      0.582752      3.143051
  O      -3.715540      1.380925      2.633925
  N      -3.143838     -0.757261      3.211849
  C      -4.126711     -1.412365      2.357064
  C      -3.536383     -2.531418      1.477678
  C      -4.678807     -3.019693      0.524658
  C      -4.543108     -2.517821     -0.919585
  C      -4.187314     -1.031556     -0.956551
  C      -2.840333     -0.755121     -0.242916
  C      -2.387017     -1.932613      0.633378
  C     -11.231018     -0.203888      9.427008
  C     -10.900511     -1.529941      8.771942
  C      -9.467818     -1.560174      8.277395
  O      -9.245158     -2.855610      7.664300
  C      -8.056503     -3.043637      7.040650
  O      -7.184087     -2.159826      6.975331
  N      -7.970806     -4.284456      6.517251
  C      -6.818762     -4.807560      5.808692
  C      -6.929861     -4.842672      4.257632
  C      -8.077341     -5.806578      3.871010
  C      -8.600398     -5.565956      2.455168
  C      -9.316914     -4.205360      2.369682
  C      -8.772859     -3.226599      3.420020
  C      -7.279122     -3.447874      3.668286
  C      -3.725761      3.108475      7.353752
  C      -3.751119      1.669432      6.827915
  C      -2.479098      0.919694      7.193745
  O      -2.596436     -0.425857      6.657161
  C      -1.409846     -1.104149      6.442856
  O      -0.329532     -0.725800      6.875287
  N      -1.655416     -2.215045      5.695773
  C      -0.733556     -3.308164      5.515540
  C      -1.268893     -4.645566      6.068168
  C      -1.640558     -4.494155      7.559429
  C      -0.452863     -4.098521      8.453575
  C       0.826835     -4.913639      8.141076
  C       0.513131     -6.114449      7.245657
  C      -0.092705     -5.667305      5.910195
  H       1.298213      1.865128      3.001494
  H       1.077777      2.052718      1.256660
  H       0.286988      0.706041      2.112560
  H      -1.344315      2.551513      1.600514
  H      -0.360062      3.693423      2.490265
  H      -2.259679      2.936221      3.878793
  H      -0.684500      2.389500      4.604039
  H      -2.365675     -1.307922      3.562981
  H      -4.565200     -0.632051      1.716546
  H      -4.953996     -1.850267      2.944624
  H      -4.724591     -4.119426      0.546426
  H      -5.645187     -2.681515      0.934719
  H      -5.482335     -2.702539     -1.457626
  H      -3.769461     -3.092843     -1.442962
  H      -4.147376     -0.664812     -2.007187
  H      -5.002948     -0.465313     -0.468532
  H      -2.917993      0.156024      0.356305
  H      -2.049095     -0.565767     -0.991339
  H      -1.980252     -2.706491     -0.020123
  H      -1.568967     -1.621752      1.291242
  H     -11.097103      0.624182      8.721975
  H     -10.590548     -0.016425     10.294881
  H     -12.270391     -0.185056      9.773681
  H     -11.567075     -1.709682      7.926945
  H     -11.060156     -2.346433      9.485742
  H      -8.755579     -1.436566      9.098187
  H      -9.272837     -0.777836      7.523178
  H      -8.770925     -4.896596      6.699055
  H      -6.628469     -5.831369      6.163758
  H      -5.947813     -4.193500      6.072894
  H      -7.785037     -6.847792      4.041061
  H      -8.910205     -5.622677      4.566643
  H      -9.278654     -6.375978      2.155593
  H      -7.761562     -5.587119      1.742892
  H      -9.189226     -3.784618      1.364307
  H     -10.400025     -4.337366      2.516200
  H      -9.323492     -3.337860      4.361757
  H      -8.938849     -2.193594      3.094012
  H      -6.888266     -2.659738      4.316670
  H      -6.746369     -3.358315      2.714114
  H      -4.644877      3.634051      7.070272
  H      -2.877404      3.670425      6.942278
  H      -3.644492      3.141406      8.436321
  H      -4.636524      1.134377      7.235487
  H      -3.855531      1.671572      5.728015
  H      -2.341560      0.851534      8.284486
  H      -1.580620      1.391674      6.761922
  H      -2.607441     -2.419521      5.386371
  H       0.201920     -3.049995      6.019609
  H      -0.509513     -3.449226      4.446520
  H      -2.453659     -3.757448      7.648800
  H      -2.059366     -5.454152      7.902919
  H      -0.245499     -3.023534      8.347410
  H      -0.752088     -4.250380      9.501333
  H       1.310435     -5.247945      9.080045
  H       1.570889     -4.273927      7.623986
  H      -0.183107     -6.793240      7.764237
  H       1.421782     -6.697108      7.052720
  H      -0.421928     -6.551029      5.339793
  H       0.700256     -5.198045      5.296533
  N      -4.452135     -2.875812      5.028224
  N      -4.933501     -1.679772      5.574557
  H      -5.130873     -0.966556      4.840305
  H      -5.828052     -1.868445      6.135364
  H      -4.207624     -1.241517      6.197574
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.068709712972
  N      -3.065785     -3.680980      2.331285
  C      -2.271829     -4.628305      1.530154
  C      -1.970786     -5.891351      2.316476
  N      -3.143264     -6.290244      3.121971
  C      -4.286280     -6.772768      2.330557
  C      -5.517812     -6.651843      3.195163
  N      -5.584327     -5.297497      3.759421
  Mo     -3.840233     -4.316253      4.062525
  N      -2.467295     -5.084585      5.315803
  C      -2.869620     -6.478400      5.543709
  C      -2.765984     -7.234303      4.214038
  H      -3.907228     -6.535527      5.916919
  H      -2.244368     -6.962797      6.310194
  H      -3.424308     -8.113715      4.194518
  H      -1.740366     -7.584742      4.034788
  H      -6.383894     -6.869924      2.563266
  H      -5.504415     -7.426191      3.985438
  H      -4.393766     -6.120983      1.455823
  H      -4.129887     -7.808494      1.982161
  H      -1.302200     -4.190497      1.229100
  H      -2.805283     -4.870689      0.586490
  H      -1.158672     -5.697774      3.029637
  H      -1.654115     -6.706657      1.641793
  C       0.550136      1.796562      2.159380
  C      -0.686941      2.641148      2.467898
  C      -1.365633      2.278539      3.776155
  O      -1.752095      0.880922      3.810481
  C      -2.928565      0.585151      3.183500
  O      -3.687799      1.410261      2.678925
  N      -3.147803     -0.770564      3.228978
  C      -4.126236     -1.415515      2.373758
  C      -3.541767     -2.526427      1.488315
  C      -4.692329     -2.993102      0.537227
  C      -4.564787     -2.484889     -0.904176
  C      -4.203583     -0.997433     -0.923229
  C      -2.842897     -0.740154     -0.217106
  C      -2.391720     -1.936660      0.644441
  C     -11.238443     -0.162004      9.381313
  C     -10.897510     -1.508453      8.742531
  C      -9.465843     -1.543731      8.254346
  O      -9.233473     -2.856869      7.658234
  C      -8.053597     -3.034259      7.033634
  O      -7.187005     -2.148718      6.957934
  N      -7.966272     -4.279999      6.519294
  C      -6.812886     -4.808487      5.813665
  C      -6.929460     -4.850677      4.258740
  C      -8.073926     -5.830536      3.886851
  C      -8.604048     -5.615560      2.459448
  C      -9.328249     -4.249673      2.353881
  C      -8.787713     -3.243943      3.397780
  C      -7.291657     -3.455355      3.653211
  C      -3.702081      3.123153      7.306027
  C      -3.739691      1.673814      6.825984
  C      -2.479767      0.911263      7.208907
  O      -2.597197     -0.432456      6.667137
  C      -1.407989     -1.105799      6.441921
  O      -0.323344     -0.715490      6.871994
  N      -1.646338     -2.214757      5.691886
  C      -0.726534     -3.312150      5.511981
  C      -1.260809     -4.651624      6.066507
  C      -1.622379     -4.493906      7.560393
  C      -0.430526     -4.111809      8.450029
  C       0.836763     -4.931194      8.138490
  C       0.518600     -6.129209      7.242857
  C      -0.087489     -5.681910      5.905334
  H       1.309614      1.892108      2.958448
  H       1.010834      2.100133      1.212035
  H       0.293949      0.733313      2.073846
  H      -1.423858      2.563885      1.647073
  H      -0.414544      3.704718      2.538135
  H      -2.250753      2.887345      3.942197
  H      -0.683296      2.382913      4.620516
  H      -2.376904     -1.339893      3.586554
  H      -4.564703     -0.639232      1.738767
  H      -4.949647     -1.852246      2.961517
  H      -4.750818     -4.088817      0.538906
  H      -5.646880     -2.636477      0.966086
  H      -5.505347     -2.659304     -1.441691
  H      -3.795515     -3.066086     -1.439019
  H      -4.180319     -0.629342     -1.962491
  H      -5.002398     -0.424299     -0.418516
  H      -2.900841      0.186002      0.389334
  H      -2.051214     -0.563822     -0.965443
  H      -2.006525     -2.725248     -0.026430
  H      -1.550626     -1.645812      1.302398
  H     -11.117510      0.667044      8.669785
  H     -10.589533      0.041612     10.243338
  H     -12.282959     -0.159668      9.729942
  H     -11.571247     -1.711765      7.890185
  H     -11.045787     -2.321004      9.472870
  H      -8.751859     -1.401523      9.082866
  H      -9.275237     -0.769870      7.496435
  H      -8.760994     -4.886597      6.701372
  H      -6.622322     -5.833836      6.175345
  H      -5.942578     -4.194877      6.076614
  H      -7.776723     -6.876189      4.076283
  H      -8.905489     -5.635057      4.584956
  H      -9.279656     -6.439261      2.173674
  H      -7.767931     -5.644930      1.741226
  H      -9.204744     -3.840537      1.334515
  H     -10.410194     -4.384896      2.502530
  H      -9.338141     -3.342282      4.349226
  H      -8.960688     -2.207872      3.051760
  H      -6.906234     -2.650393      4.297541
  H      -6.760486     -3.372177      2.690604
  H      -4.616301      3.660641      7.010526
  H      -2.852802      3.660116      6.870897
  H      -3.613229      3.174789      8.397559
  H      -4.610884      1.161890      7.253470
  H      -3.850584      1.653511      5.733267
  H      -2.356155      0.839966      8.305569
  H      -1.570425      1.377581      6.786853
  H      -2.601351     -2.428701      5.393289
  H       0.208629     -3.053781      6.010867
  H      -0.507442     -3.447922      4.442149
  H      -2.424867     -3.749256      7.648066
  H      -2.047301     -5.446084      7.909048
  H      -0.220024     -3.048728      8.339014
  H      -0.718764     -4.259158      9.495468
  H       1.314938     -5.257564      9.076026
  H       1.577987     -4.305905      7.621460
  H      -0.178376     -6.804748      7.764342
  H       1.426771     -6.713916      7.047185
  H      -0.422631     -6.564247      5.335600
  H       0.706982     -5.220220      5.287533
  N      -4.445397     -2.880623      5.038815
  N      -4.925887     -1.682224      5.580643
  H      -5.111918     -0.966699      4.847501
  H      -5.824745     -1.868677      6.134832
  H      -4.206030     -1.247592      6.211991
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.067899335527
  N      -3.061244     -3.672826      2.328333
  C      -2.266487     -4.620948      1.530553
  C      -1.968252     -5.888269      2.307836
  N      -3.140743     -6.286583      3.112486
  C      -4.285969     -6.764710      2.320867
  C      -5.517017     -6.643003      3.188887
  N      -5.582859     -5.289490      3.756441
  Mo     -3.838683     -4.312270      4.056201
  N      -2.462697     -5.084639      5.304980
  C      -2.862626     -6.478303      5.531142
  C      -2.763215     -7.232951      4.201358
  H      -3.900097     -6.535091      5.906105
  H      -2.235590     -6.964072      6.295668
  H      -3.423192     -8.110136      4.182128
  H      -1.738742     -7.585828      4.019794
  H      -6.387282     -6.858849      2.557537
  H      -5.501236     -7.417682      3.978778
  H      -4.395070     -6.110243      1.447126
  H      -4.130098     -7.799203      1.968189
  H      -1.299382     -4.183145      1.236599
  H      -2.793475     -4.858607      0.586601
  H      -1.156519     -5.700378      3.020719
  H      -1.653467     -6.701851      1.629936
  C       0.586821      1.720119      2.199526
  C      -0.639589      2.615712      2.471681
  C      -1.368424      2.285468      3.761970
  O      -1.778520      0.890288      3.802765
  C      -2.936429      0.590791      3.164641
  O      -3.689978      1.420949      2.660819
  N      -3.159950     -0.766566      3.211872
  C      -4.122674     -1.416029      2.361909
  C      -3.539433     -2.526500      1.477902
  C      -4.695048     -3.014133      0.534829
  C      -4.564315     -2.520833     -0.913038
  C      -4.197955     -1.041817     -0.963759
  C      -2.848812     -0.767934     -0.268333
  C      -2.391678     -1.935073      0.614781
  C     -11.237818     -0.181270      9.370259
  C     -10.895830     -1.542018      8.734879
  C      -9.463377     -1.564790      8.243726
  O      -9.227182     -2.876485      7.648784
  C      -8.050105     -3.045923      7.032026
  O      -7.190263     -2.153038      6.961070
  N      -7.959359     -4.296984      6.517440
  C      -6.805629     -4.817132      5.809383
  C      -6.925033     -4.841425      4.263739
  C      -8.078587     -5.798576      3.886363
  C      -8.612584     -5.546395      2.481525
  C      -9.325995     -4.185324      2.417877
  C      -8.770343     -3.219239      3.469302
  C      -7.274254     -3.443107      3.692846
  C      -3.727453      3.091773      7.361505
  C      -3.765444      1.652312      6.843454
  C      -2.507957      0.908317      7.200446
  O      -2.612870     -0.441182      6.654397
  C      -1.414435     -1.110472      6.431063
  O      -0.336852     -0.734717      6.843320
  N      -1.652167     -2.209062      5.688686
  C      -0.730735     -3.304262      5.507148
  C      -1.262821     -4.643201      6.061166
  C      -1.646380     -4.487589      7.548122
  C      -0.471202     -4.081738      8.451108
  C       0.823162     -4.884286      8.133327
  C       0.543054     -6.092784      7.240831
  C      -0.071514     -5.652034      5.908941
  H       1.331552      1.791155      3.016710
  H       1.088295      2.014570      1.266424
  H       0.295281      0.661205      2.103727
  H      -1.370148      2.551353      1.638938
  H      -0.327231      3.677004      2.538862
  H      -2.251702      2.918662      3.896630
  H      -0.704234      2.392655      4.623422
  H      -2.391897     -1.326778      3.573762
  H      -4.560740     -0.648111      1.724046
  H      -4.938899     -1.853293      2.953360
  H      -4.748392     -4.112107      0.560324
  H      -5.656963     -2.668332      0.949676
  H      -5.517736     -2.705916     -1.444420
  H      -3.787507     -3.103100     -1.445072
  H      -4.162807     -0.681976     -1.988776
  H      -4.997832     -0.484822     -0.475390
  H      -2.918031      0.146579      0.330297
  H      -2.069359     -0.584906     -1.025590
  H      -1.994527     -2.712070     -0.040349
  H      -1.560480     -1.622153      1.260353
  H     -11.112251      0.643634      8.646696
  H     -10.594407      0.033786     10.245882
  H     -12.277007     -0.165533      9.715503
  H     -11.573390     -1.747851      7.884872
  H     -11.039214     -2.357438      9.463856
  H      -8.741530     -1.417809      9.068938
  H      -9.280889     -0.789030      7.488355
  H      -8.746219     -4.899558      6.693162
  H      -6.616592     -5.840038      6.160176
  H      -5.936032     -4.204932      6.071472
  H      -7.791794     -6.841023      4.046229
  H      -8.903097     -5.616781      4.593043
  H      -9.294016     -6.352323      2.183210
  H      -7.779144     -5.560964      1.761320
  H      -9.204051     -3.755906      1.416678
  H     -10.406756     -4.316033      2.573788
  H      -9.311223     -3.344387      4.416821
  H      -8.939849     -2.181975      3.160388
  H      -6.876346     -2.662370      4.341697
  H      -6.749170     -3.347247      2.734091
  H      -4.640757      3.617617      7.073454
  H      -2.858410      3.648979      6.942866
  H      -3.651736      3.129248      8.470978
  H      -4.642743      1.120048      7.260409
  H      -3.876340      1.647089      5.748431
  H      -2.372000      0.836710      8.280877
  H      -1.624481      1.390535      6.779474
  H      -2.608286     -2.430572      5.392464
  H       0.212454     -3.043736      6.010546
  H      -0.512220     -3.441919      4.432323
  H      -2.462746     -3.754470      7.629055
  H      -2.064710     -5.446576      7.889257
  H      -0.271442     -2.993132      8.354957
  H      -0.780431     -4.241237      9.501754
  H       1.303921     -5.213506      9.055842
  H       1.549752     -4.232956      7.624104
  H      -0.136942     -6.794451      7.757856
  H       1.474848     -6.655406      7.046898
  H      -0.378034     -6.533144      5.344586
  H       0.707140     -5.172180      5.301192
  N      -4.448342     -2.882377      5.039878
  N      -4.927624     -1.680915      5.567727
  H      -5.116167     -0.975064      4.828289
  H      -5.824248     -1.865428      6.125575
  H      -4.206734     -1.242538      6.190878
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.069419033320
  N      -3.067935     -3.687521      2.326312
  C      -2.276146     -4.636954      1.527772
  C      -1.978648     -5.901797      2.306056
  N      -3.150131     -6.296427      3.115989
  C      -4.299260     -6.776491      2.328957
  C      -5.529088     -6.653973      3.204849
  N      -5.591008     -5.297580      3.765604
  Mo     -3.843790     -4.320236      4.057871
  N      -2.464359     -5.088630      5.307361
  C      -2.865762     -6.481810      5.536744
  C      -2.767308     -7.239381      4.208383
  H      -3.902647     -6.537944      5.913584
  H      -2.237343     -6.965755      6.301214
  H      -3.425375     -8.120241      4.194580
  H      -1.740322     -7.588883      4.025355
  H      -6.406422     -6.874799      2.578125
  H      -5.507162     -7.425858      4.003073
  H      -4.414415     -6.123296      1.451585
  H      -4.143280     -7.811680      1.978267
  H      -1.310014     -4.200399      1.232322
  H      -2.802990     -4.875619      0.586138
  H      -1.164337     -5.713897      3.016277
  H      -1.666816     -6.717078      1.628153
  C       0.556532      1.806214      2.209416
  C      -0.676403      2.648411      2.457046
  C      -1.392821      2.291416      3.755683
  O      -1.781171      0.886600      3.790346
  C      -2.939165      0.577250      3.154597
  O      -3.700908      1.384592      2.645096
  N      -3.142181     -0.770355      3.212583
  C      -4.117414     -1.419480      2.361074
  C      -3.536713     -2.537562      1.478943
  C      -4.682755     -3.010692      0.527935
  C      -4.552280     -2.493914     -0.910546
  C      -4.182144     -1.006320     -0.927533
  C      -2.826312     -0.756376     -0.225422
  C      -2.382317     -1.951616      0.637868
  C     -11.226059     -0.174024      9.400619
  C     -10.891864     -1.518230      8.757950
  C      -9.460944     -1.541978      8.256681
  O      -9.233010     -2.846652      7.657394
  C      -8.049616     -3.030388      7.036996
  O      -7.183815     -2.140966      6.962859
  N      -7.964602     -4.278211      6.523926
  C      -6.816041     -4.806714      5.816415
  C      -6.933440     -4.844556      4.265620
  C      -8.082147     -5.813233      3.891648
  C      -8.604863     -5.589291      2.468916
  C      -9.319867     -4.222268      2.366633
  C      -8.779253     -3.227674      3.411833
  C      -7.285460     -3.448367      3.666251
  C      -3.708398      3.096902      7.320372
  C      -3.748425      1.658735      6.821171
  C      -2.491936      0.895549      7.200835
  O      -2.602883     -0.449676      6.662320
  C      -1.407763     -1.120730      6.443823
  O      -0.333965     -0.748633      6.866794
  N      -1.648137     -2.220006      5.686727
  C      -0.727597     -3.313843      5.507285
  C      -1.261131     -4.651203      6.060718
  C      -1.640029     -4.497447      7.550134
  C      -0.459440     -4.096305      8.448665
  C       0.829070     -4.900438      8.131162
  C       0.535521     -6.107494      7.239958
  C      -0.076296     -5.665975      5.906926
  H       1.264343      1.905094      3.027938
  H       1.056706      2.116247      1.275976
  H       0.303330      0.741717      2.127057
  H      -1.373556      2.562481      1.621319
  H      -0.406852      3.713719      2.516894
  H      -2.290215      2.928105      3.904478
  H      -0.717156      2.391066      4.630052
  H      -2.370412     -1.321532      3.569363
  H      -4.552416     -0.639228      1.720256
  H      -4.943295     -1.854252      2.949557
  H      -4.729225     -4.112813      0.532721
  H      -5.642593     -2.669694      0.950591
  H      -5.497278     -2.663874     -1.448768
  H      -3.783911     -3.077595     -1.449578
  H      -4.156281     -0.635381     -1.955664
  H      -4.978188     -0.432369     -0.419695
  H      -2.884198      0.162368      0.380068
  H      -2.044040     -0.577384     -0.967781
  H      -1.993960     -2.735561     -0.025438
  H      -1.550155     -1.657584      1.294768
  H     -11.103186      0.652005      8.679136
  H     -10.577705      0.031749     10.268151
  H     -12.264496     -0.159790      9.754778
  H     -11.569609     -1.715324      7.914854
  H     -11.037391     -2.333405      9.485103
  H      -8.739871     -1.403350      9.075752
  H      -9.276311     -0.765572      7.496966
  H      -8.760174     -4.881108      6.705795
  H      -6.628243     -5.830211      6.176937
  H      -5.945407     -4.195878      6.076601
  H      -7.792614     -6.858028      4.076563
  H      -8.914545     -5.616312      4.588340
  H      -9.283523     -6.404414      2.179269
  H      -7.765114     -5.620487      1.754250
  H      -9.187469     -3.811738      1.351906
  H     -10.403387     -4.349935      2.510946
  H      -9.333738     -3.328616      4.360023
  H      -8.945812     -2.191556      3.072252
  H      -6.899397     -2.651849      4.311220
  H      -6.749164     -3.365159      2.707479
  H      -4.619594      3.634246      7.024697
  H      -2.851419      3.637403      6.896615
  H      -3.627851      3.137806      8.419559
  H      -4.630818      1.144901      7.237964
  H      -3.852377      1.651947      5.720953
  H      -2.364023      0.824756      8.291913
  H      -1.596439      1.358828      6.778812
  H      -2.604158     -2.435520      5.391750
  H       0.212580     -3.053235      6.013845
  H      -0.506075     -3.451775      4.434348
  H      -2.455776     -3.762931      7.635604
  H      -2.058568     -5.457761      7.891889
  H      -0.257924     -3.015673      8.349513
  H      -0.760986     -4.253520      9.496271
  H       1.316274     -5.227409      9.059200
  H       1.558258     -4.251722      7.614486
  H      -0.150180     -6.799523      7.758718
  H       1.458154     -6.678365      7.046012
  H      -0.392580     -6.548133      5.342698
  H       0.706583     -5.191356      5.296356
  N      -4.449465     -2.888468      5.036850
  N      -4.923617     -1.684986      5.567018
  H      -5.113800     -0.979189      4.828028
  H      -5.818848     -1.865199      6.127399
  H      -4.200349     -1.247285      6.188120
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.067680263593
  N      -3.062260     -3.672303      2.336040
  C      -2.270477     -4.623318      1.536449
  C      -1.969679     -5.884869      2.323579
  N      -3.142609     -6.282086      3.127316
  C      -4.283295     -6.767395      2.335156
  C      -5.516401     -6.642402      3.194129
  N      -5.584150     -5.285649      3.751552
  Mo     -3.846954     -4.305511      4.062090
  N      -2.478752     -5.071282      5.317414
  C      -2.875734     -6.464985      5.546595
  C      -2.767262     -7.223484      4.220812
  H      -3.912497     -6.525048      5.918235
  H      -2.250124     -6.945788      6.314761
  H      -3.424476     -8.103110      4.201440
  H      -1.742299     -7.574226      4.045872
  H      -6.381584     -6.865367      2.561177
  H      -5.505278     -7.411840      3.989733
  H      -4.387720     -6.120179      1.458065
  H      -4.126704     -7.804571      1.991766
  H      -1.299399     -4.185895      1.229019
  H      -2.809846     -4.868432      0.594334
  H      -1.157600     -5.690999      3.035980
  H      -1.653870     -6.702086      1.650697
  C       0.607502      1.728335      2.137754
  C      -0.615881      2.614008      2.445317
  C      -1.317338      2.270804      3.748853
  O      -1.719909      0.881649      3.797601
  C      -2.905304      0.581149      3.169300
  O      -3.674910      1.393358      2.669474
  N      -3.119123     -0.762709      3.225520
  C      -4.117319     -1.408531      2.370076
  C      -3.534428     -2.525978      1.484490
  C      -4.683647     -3.004823      0.534140
  C      -4.553271     -2.508299     -0.906963
  C      -4.197097     -1.024521     -0.945293
  C      -2.845570     -0.753242     -0.238628
  C      -2.387757     -1.932386      0.635497
  C     -11.227389     -0.227475      9.456071
  C     -10.898865     -1.546826      8.788804
  C      -9.470807     -1.585360      8.295078
  O      -9.248872     -2.879796      7.672375
  C      -8.066267     -3.053486      7.040097
  O      -7.193574     -2.171396      6.976191
  N      -7.981412     -4.288036      6.508542
  C      -6.824383     -4.809409      5.800182
  C      -6.932357     -4.839821      4.245853
  C      -8.074987     -5.810441      3.853616
  C      -8.599458     -5.571725      2.436231
  C      -9.323905     -4.215003      2.351319
  C      -8.783529     -3.231308      3.405170
  C      -7.288583     -3.442712      3.655241
  C      -3.745228      3.126847      7.331409
  C      -3.766449      1.680088      6.823873
  C      -2.493098      0.927576      7.193663
  O      -2.611992     -0.412921      6.648830
  C      -1.426218     -1.090754      6.433648
  O      -0.341532     -0.708858      6.867782
  N      -1.664037     -2.196870      5.691308
  C      -0.741464     -3.293869      5.517094
  C      -1.275554     -4.633888      6.072728
  C      -1.639269     -4.477146      7.566122
  C      -0.446107     -4.087259      8.452466
  C       0.828392     -4.902665      8.137413
  C       0.505621     -6.105698      7.250045
  C      -0.104214     -5.664800      5.912852
  H       1.384695      1.810149      2.929684
  H       1.086229      1.999037      1.193455
  H       0.305256      0.678433      2.057801
  H      -1.357184      2.554576      1.622115
  H      -0.310337      3.670524      2.521129
  H      -2.203666      2.882910      3.900936
  H      -0.644498      2.383644      4.597542
  H      -2.343967     -1.330494      3.579611
  H      -4.559421     -0.623063      1.736624
  H      -4.945545     -1.847808      2.955784
  H      -4.741057     -4.097116      0.548364
  H      -5.639003     -2.655305      0.948851
  H      -5.492630     -2.691284     -1.439175
  H      -3.785008     -3.082712     -1.430974
  H      -4.163033     -0.655894     -1.999793
  H      -5.011825     -0.456854     -0.450726
  H      -2.915715      0.159738      0.360963
  H      -2.058643     -0.569439     -0.993518
  H      -1.988736     -2.712281     -0.026326
  H      -1.559203     -1.626648      1.291412
  H     -11.097119      0.606050      8.767157
  H     -10.583580     -0.052421     10.314706
  H     -12.269415     -0.218183      9.807127
  H     -11.565704     -1.722041      7.940675
  H     -11.058691     -2.364824      9.497956
  H      -8.759459     -1.466778      9.120428
  H      -9.273489     -0.800881      7.549452
  H      -8.780330     -4.902066      6.687227
  H      -6.634978     -5.836147      6.151058
  H      -5.952623     -4.196452      6.071203
  H      -7.777544     -6.850651      4.023159
  H      -8.908814     -5.632184      4.547510
  H      -9.273001     -6.387115      2.133807
  H      -7.760398     -5.585818      1.725643
  H      -9.198783     -3.791592      1.344853
  H     -10.406427     -4.355403      2.496031
  H      -9.332667     -3.346956      4.347934
  H      -8.954845     -2.197235      3.079423
  H      -6.901749     -2.646871      4.306493
  H      -6.757071     -3.350056      2.697137
  H      -4.665928      3.659257      7.037233
  H      -2.898026      3.676517      6.913267
  H      -3.665566      3.170314      8.415720
  H      -4.640213      1.150411      7.239931
  H      -3.877496      1.670972      5.730369
  H      -2.362513      0.852768      8.289468
  H      -1.586109      1.401592      6.767589
  H      -2.619287     -2.416206      5.396480
  H       0.194696     -3.034786      6.016191
  H      -0.521116     -3.436693      4.447403
  H      -2.446785     -3.736138      7.655258
  H      -2.058974     -5.432141      7.916152
  H      -0.241901     -3.021836      8.340036
  H      -0.733409     -4.236613      9.499614
  H       1.320683     -5.226877      9.079818
  H       1.567858     -4.272876      7.608680
  H      -0.190468     -6.775713      7.776366
  H       1.409850     -6.692644      7.055918
  H      -0.444368     -6.551850      5.347842
  H       0.690164     -5.206950      5.289675
  N      -4.462355     -2.878470      5.041799
  N      -4.948624     -1.670914      5.563345
  H      -5.142130     -0.968462      4.817219
  H      -5.844859     -1.855066      6.122666
  H      -4.227099     -1.223874      6.187219
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070089977979
  N      -3.062471     -3.683807      2.327244
  C      -2.265912     -4.632416      1.534524
  C      -1.970693     -5.897642      2.315569
  N      -3.144679     -6.293223      3.120156
  C      -4.289718     -6.774647      2.328964
  C      -5.521969     -6.649169      3.193858
  N      -5.586187     -5.293783      3.755855
  Mo     -3.840616     -4.315701      4.057426
  N      -2.463771     -5.082971      5.308564
  C      -2.867991     -6.475690      5.541879
  C      -2.769943     -7.235964      4.213974
  H      -3.905034     -6.529576      5.918954
  H      -2.240807     -6.958669      6.307957
  H      -3.432444     -8.111625      4.197848
  H      -1.746846     -7.591878      4.034320
  H      -6.390805     -6.867521      2.562215
  H      -5.509484     -7.421267      3.987007
  H      -4.395727     -6.124763      1.452221
  H      -4.136303     -7.811187      1.982446
  H      -1.300928     -4.195656      1.245977
  H      -2.785249     -4.871917      0.592280
  H      -1.160184     -5.708906      3.029307
  H      -1.655163     -6.712474      1.639215
  C       0.556051      1.789057      2.188497
  C      -0.673301      2.645218      2.475725
  C      -1.373430      2.280588      3.772546
  O      -1.767335      0.877922      3.798298
  C      -2.941144      0.579753      3.162542
  O      -3.700754      1.402565      2.656401
  N      -3.155452     -0.774382      3.207778
  C      -4.123345     -1.424884      2.357915
  C      -3.537354     -2.536060      1.478111
  C      -4.688723     -3.012961      0.532087
  C      -4.561884     -2.512671     -0.911012
  C      -4.195962     -1.029257     -0.945690
  C      -2.841210     -0.765121     -0.244379
  C      -2.388897     -1.947070      0.627674
  C     -11.233910     -0.156456      9.369461
  C     -10.890937     -1.511116      8.735736
  C      -9.459588     -1.541298      8.242026
  O      -9.228319     -2.858091      7.653471
  C      -8.051255     -3.037577      7.028680
  O      -7.187519     -2.149804      6.948398
  N      -7.964241     -4.288670      6.519716
  C      -6.812607     -4.815282      5.811577
  C      -6.929488     -4.846447      4.260245
  C      -8.077723     -5.814210      3.880855
  C      -8.607463     -5.577777      2.464978
  C      -9.326535     -4.215899      2.381969
  C      -8.781815     -3.234654      3.434194
  C      -7.286170     -3.449435      3.676413
  C      -3.712571      3.098128      7.365692
  C      -3.752019      1.659890      6.851413
  C      -2.489472      0.906549      7.213632
  O      -2.603716     -0.435476      6.661610
  C      -1.412511     -1.107909      6.438452
  O      -0.331278     -0.723853      6.869153
  N      -1.650066     -2.211501      5.683808
  C      -0.728545     -3.307119      5.502040
  C      -1.259453     -4.644848      6.059260
  C      -1.626722     -4.486342      7.550798
  C      -0.439648     -4.093245      8.443485
  C       0.838822     -4.903144      8.126608
  C       0.534165     -6.107246      7.235120
  C      -0.079579     -5.666373      5.900221
  H       1.295924      1.863717      3.008023
  H       1.037411      2.110590      1.254075
  H       0.292142      0.720813      2.080781
  H      -1.394475      2.576822      1.646651
  H      -0.390895      3.707918      2.551283
  H      -2.262338      2.905574      3.930228
  H      -0.693780      2.377472      4.632653
  H      -2.390412     -1.335460      3.575891
  H      -4.560718     -0.655482      1.718846
  H      -4.944199     -1.861172      2.948497
  H      -4.744955     -4.108489      0.544587
  H      -5.645601     -2.662929      0.954151
  H      -5.509753     -2.688955     -1.443299
  H      -3.792586     -3.096641     -1.445866
  H      -4.165715     -0.665051     -1.985720
  H      -4.998507     -0.458714     -0.448063
  H      -2.903150      0.154437      0.356063
  H      -2.055640     -0.586880     -0.997091
  H      -1.996977     -2.731148     -0.033934
  H      -1.555460     -1.646076      1.281302
  H     -11.116355      0.671191      8.651106
  H     -10.583931      0.054753     10.234131
  H     -12.276522     -0.150562      9.719023
  H     -11.570088     -1.719490      7.887122
  H     -11.032590     -2.324772      9.469400
  H      -8.740654     -1.392616      9.065313
  H      -9.274682     -0.770267      7.478684
  H      -8.756461     -4.894170      6.703926
  H      -6.625041     -5.841216      6.166234
  H      -5.941105     -4.204119      6.076487
  H      -7.785223     -6.857462      4.053031
  H      -8.906658     -5.628232      4.581551
  H      -9.285261     -6.391919      2.169645
  H      -7.771733     -5.597659      1.748111
  H      -9.200580     -3.793402      1.374720
  H     -10.408613     -4.350041      2.530048
  H      -9.328634     -3.351448      4.379897
  H      -8.953740     -2.198791      3.111548
  H      -6.898606     -2.659702      4.327556
  H      -6.756960     -3.353680      2.719265
  H      -4.628338      3.628427      7.087792
  H      -2.859019      3.654765      6.940750
  H      -3.622234      3.129457      8.457813
  H      -4.627040      1.129611      7.269664
  H      -3.865005      1.658477      5.758310
  H      -2.359035      0.827101      8.305136
  H      -1.587930      1.384990      6.792861
  H      -2.606199     -2.432127      5.395705
  H       0.209276     -3.047202      5.998943
  H      -0.513280     -3.443071      4.430845
  H      -2.435168     -3.746812      7.636503
  H      -2.048010     -5.440882      7.898833
  H      -0.235252     -3.019815      8.339637
  H      -0.734153     -4.248431      9.491587
  H       1.322070     -5.228370      9.058526
  H       1.572407     -4.266654      7.609227
  H      -0.155094     -6.792279      7.758277
  H       1.450852     -6.682955      7.039163
  H      -0.407500     -6.550579      5.336093
  H       0.707592     -5.199273      5.280781
  N      -4.449062     -2.887367      5.042735
  N      -4.929542     -1.679797      5.565673
  H      -5.119262     -0.975911      4.822295
  H      -5.826079     -1.862129      6.125134
  H      -4.208562     -1.237762      6.189941
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.067944321238
  N      -3.063641     -3.688646      2.324366
  C      -2.287226     -4.646647      1.513175
  C      -1.982309     -5.907272      2.298785
  N      -3.150518     -6.298274      3.114127
  C      -4.299365     -6.777247      2.329763
  C      -5.528512     -6.650372      3.206743
  N      -5.590988     -5.292675      3.764700
  Mo     -3.843170     -4.320108      4.056772
  N      -2.459448     -5.089357      5.302133
  C      -2.857723     -6.481908      5.531646
  C      -2.765458     -7.240642      4.204615
  H      -3.892869     -6.537771      5.912956
  H      -2.225859     -6.965469      6.293323
  H      -3.425628     -8.119203      4.194313
  H      -1.739302     -7.593334      4.017374
  H      -6.405492     -6.871556      2.580927
  H      -5.506640     -7.419601      4.007273
  H      -4.415378     -6.125290      1.451496
  H      -4.142403     -7.812832      1.979582
  H      -1.314944     -4.215411      1.189098
  H      -2.845236     -4.890067      0.574757
  H      -1.163150     -5.713883      3.003803
  H      -1.675156     -6.727374      1.625567
  C       0.577016      1.756920      2.236603
  C      -0.659033      2.628044      2.458019
  C      -1.406967      2.301953      3.746992
  O      -1.793882      0.905500      3.805604
  C      -2.927699      0.583160      3.163747
  O      -3.690670      1.389044      2.655872
  N      -3.124427     -0.769185      3.217035
  C      -4.107722     -1.417013      2.363751
  C      -3.532710     -2.538536      1.474236
  C      -4.686132     -3.015251      0.522639
  C      -4.555638     -2.495517     -0.922123
  C      -4.181997     -1.009872     -0.946758
  C      -2.824722     -0.759063     -0.245137
  C      -2.376913     -1.949771      0.624475
  C     -11.205445     -0.186724      9.428116
  C     -10.887802     -1.525737      8.775562
  C      -9.458667     -1.550553      8.271117
  O      -9.232336     -2.848698      7.658524
  C      -8.046999     -3.032093      7.042490
  O      -7.179930     -2.142518      6.976064
  N      -7.964412     -4.275630      6.521184
  C      -6.816097     -4.804543      5.814749
  C      -6.933043     -4.838089      4.266523
  C      -8.085883     -5.800832      3.894499
  C      -8.601891     -5.577073      2.468394
  C      -9.309885     -4.204072      2.360384
  C      -8.770546     -3.210057      3.405971
  C      -7.278001     -3.440141      3.668233
  C      -3.739546      3.090282      7.324357
  C      -3.772968      1.648785      6.827199
  C      -2.514676      0.890730      7.202149
  O      -2.617105     -0.455890      6.660750
  C      -1.416471     -1.123137      6.446300
  O      -0.348102     -0.752134      6.865292
  N      -1.649919     -2.219034      5.687137
  C      -0.726967     -3.309220      5.506341
  C      -1.259168     -4.648347      6.059383
  C      -1.649611     -4.497439      7.545832
  C      -0.476715     -4.082951      8.451011
  C       0.823717     -4.876614      8.133635
  C       0.546871     -6.089983      7.244213
  C      -0.067055     -5.653426      5.911265
  H       1.294132      1.876343      3.040462
  H       1.099736      2.012272      1.304903
  H       0.293261      0.709895      2.190431
  H      -1.358364      2.540771      1.612218
  H      -0.368032      3.693850      2.512801
  H      -2.304805      2.928363      3.862712
  H      -0.757411      2.426948      4.622315
  H      -2.343414     -1.321864      3.566714
  H      -4.546718     -0.632961      1.727997
  H      -4.931041     -1.854707      2.949886
  H      -4.729250     -4.121607      0.533351
  H      -5.652777     -2.678822      0.947803
  H      -5.503118     -2.668708     -1.460344
  H      -3.784483     -3.076096     -1.461667
  H      -4.149597     -0.640848     -1.965431
  H      -4.973216     -0.442118     -0.447902
  H      -2.883937      0.156628      0.363737
  H      -2.042727     -0.578138     -0.992988
  H      -1.982384     -2.728048     -0.036862
  H      -1.544959     -1.648045      1.280226
  H     -11.074243      0.637703      8.705338
  H     -10.554792      0.012434     10.298258
  H     -12.235529     -0.160299      9.788504
  H     -11.564182     -1.711112      7.935367
  H     -11.040339     -2.340998      9.495451
  H      -8.735116     -1.420124      9.090757
  H      -9.273285     -0.770049      7.522613
  H      -8.760309     -4.876792      6.697374
  H      -6.632101     -5.827220      6.172748
  H      -5.944687     -4.197884      6.076104
  H      -7.803132     -6.848662      4.084469
  H      -8.919677     -5.594887      4.590440
  H      -9.283179     -6.389198      2.178205
  H      -7.757969     -5.614873      1.755931
  H      -9.170415     -3.797106      1.344270
  H     -10.394417     -4.323392      2.500499
  H      -9.331144     -3.306076      4.353832
  H      -8.931671     -2.172066      3.062889
  H      -6.894486     -2.647373      4.315494
  H      -6.733711     -3.358784      2.713758
  H      -4.650302      3.630463      7.019265
  H      -2.879211      3.623951      6.901026
  H      -3.666077      3.138022      8.435432
  H      -4.646870      1.134530      7.248453
  H      -3.882631      1.637681      5.726286
  H      -2.383377      0.822098      8.289375
  H      -1.628401      1.356912      6.780677
  H      -2.609239     -2.443792      5.401062
  H       0.215308     -3.046436      6.013703
  H      -0.505861     -3.451339      4.431564
  H      -2.473751     -3.769949      7.628856
  H      -2.063333     -5.463127      7.884106
  H      -0.281254     -2.993066      8.357306
  H      -0.786615     -4.243991      9.498313
  H       1.312841     -5.202340      9.055527
  H       1.545206     -4.214920      7.618790
  H      -0.133026     -6.792237      7.761114
  H       1.479160     -6.651565      7.053569
  H      -0.371175     -6.536465      5.350094
  H       0.709345     -5.171357      5.304237
  N      -4.453521     -2.897095      5.043831
  N      -4.926097     -1.684033      5.552386
  H      -5.120799     -0.992474      4.803508
  H      -5.817656     -1.857227      6.117860
  H      -4.201126     -1.237735      6.163421
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070610694567
  N      -3.062937     -3.685865      2.328243
  C      -2.272354     -4.638315      1.532554
  C      -1.976407     -5.901826      2.314941
  N      -3.149169     -6.295354      3.121840
  C      -4.295746     -6.776705      2.333156
  C      -5.527451     -6.649209      3.201566
  N      -5.590971     -5.291074      3.757452
  Mo     -3.845147     -4.315485      4.057899
  N      -2.466556     -5.081088      5.306660
  C      -2.867695     -6.473246      5.541553
  C      -2.770031     -7.235876      4.216743
  H      -3.903536     -6.528099      5.919622
  H      -2.239010     -6.954458      6.307260
  H      -3.430518     -8.115091      4.205033
  H      -1.744403     -7.589083      4.036864
  H      -6.400058     -6.871548      2.572187
  H      -5.511010     -7.417915      4.001073
  H      -4.404747     -6.126971      1.454158
  H      -4.141639     -7.813808      1.987162
  H      -1.305313     -4.203679      1.235617
  H      -2.800340     -4.879148      0.591711
  H      -1.164061     -5.711574      3.026653
  H      -1.662752     -6.718962      1.640501
  C       0.589100      1.773418      2.183867
  C      -0.643539      2.633627      2.458090
  C      -1.357165      2.280118      3.754953
  O      -1.749574      0.880383      3.792479
  C      -2.921847      0.575894      3.160501
  O      -3.687913      1.390984      2.657445
  N      -3.128976     -0.774316      3.210085
  C      -4.110937     -1.420723      2.360653
  C      -3.532868     -2.538008      1.478073
  C      -4.682604     -3.012050      0.530350
  C      -4.556006     -2.500726     -0.908208
  C      -4.187408     -1.016314     -0.932476
  C      -2.830177     -0.763035     -0.236218
  C      -2.382387     -1.952743      0.630665
  C     -11.226425     -0.194936      9.423752
  C     -10.893288     -1.534725      8.771594
  C      -9.464284     -1.561564      8.269998
  O      -9.238307     -2.862884      7.662515
  C      -8.057324     -3.038339      7.036928
  O      -7.189887     -2.151359      6.966216
  N      -7.972556     -4.283096      6.517622
  C      -6.820838     -4.809376      5.810056
  C      -6.934702     -4.839732      4.258722
  C      -8.084028     -5.804564      3.877415
  C      -8.604136     -5.571615      2.457031
  C      -9.318378     -4.206307      2.363104
  C      -8.778233     -3.220475      3.414800
  C      -7.284623     -3.440871      3.668092
  C      -3.737186      3.097297      7.344790
  C      -3.769604      1.659995      6.828764
  C      -2.506805      0.905773      7.196057
  O      -2.615155     -0.438428      6.650765
  C      -1.420547     -1.109433      6.434257
  O      -0.343530     -0.733952      6.862112
  N      -1.656134     -2.206994      5.680272
  C      -0.733674     -3.302302      5.504450
  C      -1.265226     -4.640602      6.061290
  C      -1.638406     -4.483876      7.551737
  C      -0.454474     -4.083210      8.445608
  C       0.831604     -4.885580      8.125581
  C       0.531812     -6.095352      7.240399
  C      -0.083341     -5.660008      5.906013
  H       1.325525      1.860551      2.997928
  H       1.079137      2.077326      1.245291
  H       0.321808      0.711208      2.092961
  H      -1.359507      2.560493      1.625153
  H      -0.359107      3.695791      2.528040
  H      -2.250115      2.903934      3.901351
  H      -0.687111      2.387774      4.619024
  H      -2.356080     -1.332593      3.566813
  H      -4.547736     -0.641532      1.722775
  H      -4.936013     -1.855931      2.949978
  H      -4.732553     -4.110773      0.536375
  H      -5.639683     -2.668959      0.953563
  H      -5.502055     -2.673207     -1.441077
  H      -3.789793     -3.081929     -1.446300
  H      -4.162024     -0.645808     -1.964323
  H      -4.983726     -0.445912     -0.426143
  H      -2.885741      0.155731      0.367177
  H      -2.049201     -0.586457     -0.986660
  H      -1.994502     -2.736560     -0.032312
  H      -1.548804     -1.655519      1.284189
  H     -11.103341      0.634597      8.713660
  H     -10.577959      0.001902     10.288595
  H     -12.265912     -0.183066      9.778369
  H     -11.571092     -1.726182      7.926887
  H     -11.039857     -2.352142      9.492323
  H      -8.742158     -1.427776      9.089755
  H      -9.279431     -0.781423      7.515499
  H      -8.767508     -4.887058      6.697035
  H      -6.635324     -5.834775      6.164899
  H      -5.949059     -4.200294      6.076151
  H      -7.796138     -6.848704      4.055988
  H      -8.916863     -5.611903      4.573176
  H      -9.282538     -6.384294      2.160754
  H      -7.763154     -5.597413      1.744929
  H      -9.183860     -3.788916      1.352948
  H     -10.402299     -4.335700      2.504730
  H      -9.332672     -3.329564      4.360457
  H      -8.944324     -2.183595      3.083983
  H      -6.900010     -2.648047      4.319049
  H      -6.747076     -3.351136      2.711423
  H      -4.652093      3.629802      7.055155
  H      -2.879032      3.649026      6.928056
  H      -3.658852      3.131496      8.441715
  H      -4.650163      1.132870      7.241152
  H      -3.875248      1.659390      5.730504
  H      -2.373262      0.831287      8.281953
  H      -1.616145      1.380161      6.773807
  H      -2.613330     -2.432297      5.396453
  H       0.206880     -3.040482      6.006882
  H      -0.515231     -3.443380      4.431569
  H      -2.452481     -3.748873      7.637693
  H      -2.055117     -5.442141      7.897917
  H      -0.256291     -3.006365      8.343653
  H      -0.749279     -4.240524      9.493711
  H       1.325303     -5.205670      9.055206
  H       1.557068     -4.241867      7.601001
  H      -0.154049     -6.780718      7.764782
  H       1.450540     -6.669337      7.046642
  H      -0.406730     -6.545991      5.346251
  H       0.699979     -5.192030      5.287987
  N      -4.457542     -2.891403      5.044824
  N      -4.935877     -1.678484      5.554762
  H      -5.128491     -0.983626      4.804994
  H      -5.830115     -1.856315      6.117714
  H      -4.213271     -1.231086      6.171897
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.068039449233
  N      -3.058171     -3.682165      2.324612
  C      -2.273854     -4.637195      1.519993
  C      -1.969550     -5.898314      2.309032
  N      -3.141599     -6.293221      3.117932
  C      -4.286681     -6.776046      2.329062
  C      -5.517868     -6.647378      3.190925
  N      -5.583321     -5.292421      3.753742
  Mo     -3.839225     -4.315522      4.054577
  N      -2.457147     -5.082730      5.302115
  C      -2.858901     -6.474606      5.538188
  C      -2.765342     -7.235623      4.210624
  H      -3.894210     -6.529010      5.920007
  H      -2.227529     -6.955678      6.302237
  H      -3.429755     -8.108072      4.196668
  H      -1.744128     -7.594684      4.027707
  H      -6.382220     -6.863700      2.558173
  H      -5.509588     -7.418270      3.981141
  H      -4.391975     -6.129702      1.452203
  H      -4.133784     -7.812814      1.984881
  H      -1.304513     -4.203987      1.206327
  H      -2.818870     -4.881806      0.581154
  H      -1.155998     -5.702533      3.019312
  H      -1.654701     -6.716477      1.636848
  C       0.537832      1.769422      2.261236
  C      -0.682823      2.639062      2.531163
  C      -1.402444      2.282750      3.817554
  O      -1.807909      0.879951      3.838171
  C      -2.947859      0.577966      3.176992
  O      -3.694627      1.397794      2.665108
  N      -3.157505     -0.775961      3.214160
  C      -4.119380     -1.425621      2.359868
  C      -3.535103     -2.537206      1.474132
  C      -4.699742     -3.023263      0.533992
  C      -4.585755     -2.527262     -0.919468
  C      -4.215406     -1.049120     -0.965354
  C      -2.853922     -0.779545     -0.273560
  C      -2.389750     -1.945783      0.605588
  C     -11.231125     -0.138184      9.354916
  C     -10.888351     -1.497140      8.728064
  C      -9.459139     -1.527800      8.229565
  O      -9.226972     -2.850762      7.648011
  C      -8.050757     -3.040004      7.022147
  O      -7.188881     -2.153222      6.934093
  N      -7.963903     -4.293299      6.516915
  C      -6.810496     -4.820809      5.809623
  C      -6.926620     -4.848452      4.259076
  C      -8.073922     -5.814962      3.874366
  C      -8.603226     -5.573471      2.460573
  C      -9.323950     -4.215048      2.383752
  C      -8.781413     -3.241243      3.440520
  C      -7.285702     -3.451408      3.683555
  C      -3.686890      3.110438      7.326513
  C      -3.732875      1.663532      6.855122
  C      -2.478763      0.892958      7.238975
  O      -2.598003     -0.439020      6.671545
  C      -1.412026     -1.109076      6.443779
  O      -0.332023     -0.719824      6.881450
  N      -1.648741     -2.213350      5.680253
  C      -0.725567     -3.304833      5.493506
  C      -1.253664     -4.642980      6.053081
  C      -1.621312     -4.482631      7.543626
  C      -0.434323     -4.079868      8.434032
  C       0.849683     -4.881589      8.115930
  C       0.544733     -6.092458      7.232728
  C      -0.074622     -5.663627      5.895505
  H       1.277972      1.852209      3.070805
  H       1.034955      2.059158      1.332843
  H       0.249240      0.711238      2.175333
  H      -1.395137      2.577017      1.696740
  H      -0.388448      3.699301      2.607871
  H      -2.288110      2.919081      3.964027
  H      -0.728757      2.372637      4.686895
  H      -2.398673     -1.334709      3.589928
  H      -4.561021     -0.656408      1.724331
  H      -4.935655     -1.866255      2.948204
  H      -4.756032     -4.116851      0.554955
  H      -5.659890     -2.679921      0.961800
  H      -5.547008     -2.703329     -1.442729
  H      -3.818289     -3.109901     -1.464613
  H      -4.185730     -0.681574     -2.016039
  H      -5.020439     -0.484909     -0.466275
  H      -2.915956      0.127706      0.327746
  H      -2.074679     -0.597165     -1.045466
  H      -1.991793     -2.722700     -0.056110
  H      -1.555853     -1.633637      1.252196
  H     -11.120382      0.688358      8.630166
  H     -10.574349      0.079683     10.215952
  H     -12.272057     -0.132844      9.709515
  H     -11.570675     -1.712360      7.881647
  H     -11.025785     -2.308587      9.468614
  H      -8.739393     -1.371545      9.049127
  H      -9.279771     -0.760922      7.458426
  H      -8.756619     -4.902018      6.705746
  H      -6.623771     -5.847878      6.160965
  H      -5.937966     -4.209750      6.077107
  H      -7.781120     -6.856879      4.042360
  H      -8.902756     -5.632393      4.573481
  H      -9.279653     -6.386704      2.160551
  H      -7.767728     -5.588082      1.746007
  H      -9.197730     -3.787461      1.382045
  H     -10.405556     -4.351406      2.528363
  H      -9.325758     -3.366505      4.381664
  H      -8.957046     -2.207086      3.126389
  H      -6.902329     -2.666333      4.341254
  H      -6.755646     -3.347108      2.731338
  H      -4.592620      3.662574      7.021853
  H      -2.835825      3.634148      6.889532
  H      -3.601004      3.158094      8.422194
  H      -4.591190      1.156371      7.292119
  H      -3.856488      1.646461      5.769005
  H      -2.376032      0.800406      8.352230
  H      -1.543043      1.362998      6.834327
  H      -2.607711     -2.435536      5.399079
  H       0.211361     -3.042814      5.985460
  H      -0.513505     -3.442434      4.423077
  H      -2.433903     -3.747654      7.627754
  H      -2.037820     -5.437812      7.895322
  H      -0.236678     -3.004424      8.330092
  H      -0.728319     -4.238470      9.482677
  H       1.341569     -5.200442      9.050218
  H       1.579515     -4.241443      7.589600
  H      -0.142050     -6.776116      7.762534
  H       1.461703     -6.665873      7.038875
  H      -0.407475     -6.554418      5.339720
  H       0.711415     -5.200855      5.266151
  N      -4.449992     -2.895453      5.049045
  N      -4.928289     -1.679247      5.561633
  H      -5.118073     -0.982327      4.813498
  H      -5.823654     -1.855703      6.121464
  H      -4.206841     -1.235107      6.182459
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070759222494
  N      -3.061535     -3.690265      2.322516
  C      -2.271951     -4.644373      1.526299
  C      -1.974702     -5.905870      2.313906
  N      -3.148458     -6.297545      3.120358
  C      -4.293418     -6.778136      2.330063
  C      -5.526278     -6.647410      3.193818
  N      -5.590075     -5.290288      3.753006
  Mo     -3.842259     -4.316438      4.054899
  N      -2.461263     -5.081817      5.303908
  C      -2.865842     -6.473472      5.541508
  C      -2.774944     -7.237907      4.215356
  H      -3.901398     -6.525131      5.924010
  H      -2.235449     -6.954980      6.305802
  H      -3.441721     -8.109322      4.203833
  H      -1.754420     -7.599510      4.033523
  H      -6.394833     -6.865566      2.561292
  H      -5.515826     -7.417751      3.989411
  H      -4.398004     -6.130537      1.451182
  H      -4.140960     -7.815752      1.985960
  H      -1.303464     -4.210430      1.224445
  H      -2.804429     -4.888052      0.585672
  H      -1.162761     -5.712827      3.025980
  H      -1.660293     -6.724402      1.641794
  C       0.562623      1.780448      2.214606
  C      -0.668821      2.639587      2.491008
  C      -1.381687      2.277607      3.783668
  O      -1.772405      0.875930      3.810859
  C      -2.930843      0.572263      3.164691
  O      -3.690257      1.390298      2.657392
  N      -3.140476     -0.780317      3.206829
  C      -4.117224     -1.428783      2.355002
  C      -3.535477     -2.543935      1.471436
  C      -4.687220     -3.021626      0.525111
  C      -4.560844     -2.516541     -0.917819
  C      -4.195140     -1.032402     -0.952100
  C      -2.840395     -0.771261     -0.249987
  C      -2.386616     -1.955774      0.620806
  C     -11.211432     -0.162635      9.401598
  C     -10.880401     -1.507734      8.756851
  C      -9.452001     -1.539215      8.256102
  O      -9.225810     -2.850307      7.657461
  C      -8.047221     -3.034366      7.031217
  O      -7.180396     -2.148662      6.953041
  N      -7.965495     -4.282204      6.518237
  C      -6.816502     -4.812230      5.809616
  C      -6.933005     -4.842619      4.258012
  C      -8.080623     -5.810982      3.877247
  C      -8.602439     -5.580710      2.455238
  C      -9.319346     -4.215765      2.360263
  C      -8.783876     -3.230720      3.415533
  C      -7.289635     -3.444586      3.671164
  C      -3.725589      3.098667      7.369490
  C      -3.760544      1.659043      6.852723
  C      -2.495189      0.904640      7.211506
  O      -2.607546     -0.435283      6.654334
  C      -1.415399     -1.107906      6.434993
  O      -0.338380     -0.728167      6.865532
  N      -1.650891     -2.208255      5.676549
  C      -0.729243     -3.303163      5.496999
  C      -1.258897     -4.640065      6.056420
  C      -1.633741     -4.480705      7.546011
  C      -0.451346     -4.079536      8.442704
  C       0.835186     -4.882502      8.125880
  C       0.540997     -6.091708      7.237237
  C      -0.075090     -5.656399      5.902175
  H       1.300026      1.866975      3.026687
  H       1.052807      2.083417      1.280395
  H       0.292399      0.718799      2.123200
  H      -1.384753      2.572056      1.655897
  H      -0.384470      3.703113      2.568977
  H      -2.273290      2.900205      3.932242
  H      -0.711697      2.377825      4.649018
  H      -2.374651     -1.342095      3.574627
  H      -4.557028     -0.652810      1.718495
  H      -4.940223     -1.866538      2.943140
  H      -4.738110     -4.119552      0.537250
  H      -5.646679     -2.677365      0.948035
  H      -5.506573     -2.693189     -1.449663
  H      -3.792611     -3.097830     -1.452252
  H      -4.163178     -0.667127     -1.990356
  H      -4.997724     -0.461091     -0.454497
  H      -2.902831      0.146073      0.353064
  H      -2.057003     -0.591028     -1.001114
  H      -1.993452     -2.738725     -0.041113
  H      -1.554051     -1.654202      1.275519
  H     -11.090808      0.665469      8.686385
  H     -10.559181      0.039305     10.264095
  H     -12.249044     -0.150754      9.757620
  H     -11.559654     -1.704697      7.912973
  H     -11.025598     -2.322818      9.484240
  H      -8.731262     -1.399160      9.076779
  H      -9.266671     -0.764729      7.498163
  H      -8.760788     -4.886693      6.701462
  H      -6.632736     -5.838903      6.164232
  H      -5.943528     -4.204737      6.075102
  H      -7.790320     -6.855508      4.057144
  H      -8.912984     -5.618516      4.573354
  H      -9.279535     -6.395847      2.159607
  H      -7.762358     -5.605858      1.742609
  H      -9.183085     -3.796900      1.351248
  H     -10.403127     -4.346368      2.498035
  H      -9.337365     -3.345078      4.358897
  H      -8.955338     -2.194389      3.088186
  H      -6.910314     -2.653382      4.326302
  H      -6.752940     -3.347991      2.717183
  H      -4.642243      3.630556      7.091097
  H      -2.873594      3.654043      6.946460
  H      -3.636060      3.130957      8.462239
  H      -4.635471      1.130912      7.272872
  H      -3.876020      1.656589      5.757113
  H      -2.362989      0.821155      8.301282
  H      -1.596860      1.383973      6.791551
  H      -2.610114     -2.435699      5.398101
  H       0.209837     -3.042161      5.993174
  H      -0.515580     -3.442439      4.425482
  H      -2.447274     -3.745035      7.629188
  H      -2.052934     -5.437543      7.893075
  H      -0.251204     -3.000752      8.343241
  H      -0.751402     -4.239090      9.490586
  H       1.320792     -5.205941      9.055995
  H       1.564640     -4.237875      7.608560
  H      -0.144144     -6.782532      7.760458
  H       1.463518     -6.661347      7.043239
  H      -0.398068     -6.542593      5.341792
  H       0.708706     -5.186889      5.282666
  N      -4.453222     -2.893366      5.044284
  N      -4.931507     -1.675674      5.546719
  H      -5.120800     -0.983783      4.793628
  H      -5.826912     -1.850290      6.107411
  H      -4.210957     -1.226976      6.165784
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.069353693179
  N      -3.057858     -3.680104      2.337733
  C      -2.264332     -4.629846      1.545166
  C      -1.972468     -5.899529      2.316369
  N      -3.145382     -6.295138      3.123745
  C      -4.294380     -6.777905      2.337007
  C      -5.527270     -6.648167      3.207351
  N      -5.588717     -5.288349      3.755857
  Mo     -3.844906     -4.315836      4.061300
  N      -2.467406     -5.081871      5.305604
  C      -2.864403     -6.473267      5.540993
  C      -2.759891     -7.235622      4.220147
  H      -3.898973     -6.530189      5.915040
  H      -2.237427     -6.952969      6.308056
  H      -3.414889     -8.123190      4.210814
  H      -1.728197     -7.581834      4.042950
  H      -6.404676     -6.874388      2.580484
  H      -5.508679     -7.412692      4.013527
  H      -4.404682     -6.129747      1.453848
  H      -4.141280     -7.816607      1.994473
  H      -1.301184     -4.195240      1.260480
  H      -2.780826     -4.862759      0.604099
  H      -1.159624     -5.717748      3.027472
  H      -1.660187     -6.712879      1.635442
  C       0.605958      1.768905      2.175330
  C      -0.629536      2.626503      2.447496
  C      -1.350132      2.279597      3.744536
  O      -1.740543      0.882519      3.785738
  C      -2.921565      0.575682      3.163917
  O      -3.697209      1.386653      2.667552
  N      -3.119752     -0.773241      3.212281
  C      -4.102595     -1.418414      2.366853
  C      -3.528992     -2.536891      1.484867
  C      -4.683025     -3.015218      0.543463
  C      -4.564683     -2.504584     -0.898731
  C      -4.187491     -1.022834     -0.925741
  C      -2.824158     -0.770318     -0.239484
  C      -2.380347     -1.954447      0.631429
  C     -11.232022     -0.222903      9.438272
  C     -10.902231     -1.560325      8.779926
  C      -9.474424     -1.586906      8.272390
  O      -9.251784     -2.882554      7.660960
  C      -8.070022     -3.052067      7.035841
  O      -7.202255     -2.163897      6.969252
  N      -7.982132     -4.295987      6.513442
  C      -6.826143     -4.816118      5.805045
  C      -6.933470     -4.833476      4.254851
  C      -8.087131     -5.785353      3.861321
  C      -8.606469     -5.529174      2.450802
  C      -9.312281     -4.163630      2.375835
  C      -8.762926     -3.195966      3.433181
  C      -7.270598     -3.429236      3.675781
  C      -3.741416      3.107630      7.287395
  C      -3.784787      1.665302      6.814789
  C      -2.531268      0.898094      7.199449
  O      -2.634373     -0.446840      6.658053
  C      -1.433690     -1.110931      6.444020
  O      -0.359994     -0.734177      6.869326
  N      -1.665563     -2.204061      5.686188
  C      -0.738614     -3.297589      5.510341
  C      -1.268752     -4.640979      6.063551
  C      -1.635952     -4.487395      7.557048
  C      -0.447349     -4.084285      8.440032
  C       0.838541     -4.882930      8.114634
  C       0.527462     -6.096156      7.239950
  C      -0.090388     -5.667144      5.905096
  H       1.333315      1.843957      3.000193
  H       1.102204      2.090024      1.241992
  H       0.344381      0.704431      2.067952
  H      -1.344249      2.547773      1.619844
  H      -0.343209      3.683594      2.509773
  H      -2.247215      2.901528      3.888385
  H      -0.682408      2.392051      4.609773
  H      -2.343229     -1.327200      3.565610
  H      -4.537939     -0.638318      1.728206
  H      -4.927669     -1.852099      2.958111
  H      -4.730533     -4.115254      0.552451
  H      -5.640830     -2.676194      0.970240
  H      -5.520218     -2.672324     -1.426068
  H      -3.801994     -3.090684     -1.445912
  H      -4.163994     -0.657166     -1.950442
  H      -4.974301     -0.452409     -0.419067
  H      -2.870828      0.155486      0.361507
  H      -2.042971     -0.603303     -0.996710
  H      -1.993737     -2.737727     -0.025802
  H      -1.548760     -1.653652      1.279991
  H     -11.110343      0.607436      8.729491
  H     -10.580285     -0.029951     10.302354
  H     -12.271350     -0.209359      9.798074
  H     -11.584188     -1.748568      7.937170
  H     -11.046698     -2.378723      9.497406
  H      -8.748291     -1.456417      9.088790
  H      -9.291308     -0.805190      7.517952
  H      -8.776063     -4.901085      6.689978
  H      -6.643283     -5.842698      6.150137
  H      -5.953913     -4.208135      6.079663
  H      -7.803988     -6.827977      4.021529
  H      -8.918432     -5.603277      4.558829
  H      -9.289335     -6.331514      2.144897
  H      -7.765416     -5.548895      1.739971
  H      -9.176253     -3.736021      1.373115
  H     -10.396619     -4.289472      2.518813
  H      -9.316394     -3.312949      4.377888
  H      -8.920897     -2.156263      3.115772
  H      -6.877390     -2.644281      4.329265
  H      -6.733889     -3.337927      2.717871
  H      -4.649709      3.659006      6.971018
  H      -2.877623      3.624208      6.854230
  H      -3.666748      3.160816      8.398156
  H      -4.654253      1.161954      7.245748
  H      -3.897959      1.647185      5.720231
  H      -2.406569      0.824338      8.290122
  H      -1.637903      1.362786      6.781668
  H      -2.621745     -2.436750      5.408981
  H       0.204456     -3.030327      6.017129
  H      -0.517954     -3.436066      4.433603
  H      -2.452927     -3.754167      7.648857
  H      -2.044691     -5.449191      7.906328
  H      -0.256263     -3.014972      8.329473
  H      -0.728469     -4.236274      9.486592
  H       1.348731     -5.191531      9.044973
  H       1.555389     -4.242999      7.571528
  H      -0.159218     -6.769496      7.771254
  H       1.439343     -6.677689      7.046610
  H      -0.421032     -6.555240      5.351877
  H       0.691190     -5.207335      5.281133
  N      -4.464927     -2.899906      5.059168
  N      -4.944508     -1.680705      5.556668
  H      -5.137558     -0.992979      4.801351
  H      -5.838701     -1.855198      6.121746
  H      -4.222604     -1.228505      6.169675
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070806068592
  N      -3.057066     -3.692094      2.327939
  C      -2.270621     -4.648197      1.529325
  C      -1.975205     -5.911240      2.313978
  N      -3.148049     -6.301776      3.123735
  C      -4.295648     -6.782504      2.336295
  C      -5.527602     -6.648155      3.201841
  N      -5.588549     -5.288799      3.754838
  Mo     -3.841557     -4.318742      4.057593
  N      -2.461036     -5.083704      5.302477
  C      -2.865239     -6.473975      5.542442
  C      -2.769218     -7.240470      4.220414
  H      -3.900783     -6.524956      5.920678
  H      -2.237980     -6.954263      6.309512
  H      -3.430961     -8.118905      4.211858
  H      -1.743815     -7.595663      4.041311
  H      -6.398776     -6.869238      2.571268
  H      -5.515447     -7.414716      4.002352
  H      -4.400660     -6.136626      1.455068
  H      -4.145526     -7.821391      1.994370
  H      -1.300087     -4.217039      1.225587
  H      -2.806509     -4.889423      0.587961
  H      -1.159941     -5.723072      3.023910
  H      -1.664871     -6.728700      1.638115
  C       0.563828      1.783217      2.177998
  C      -0.674344      2.633063      2.451091
  C      -1.383857      2.283539      3.749537
  O      -1.770115      0.884350      3.790103
  C      -2.932600      0.570565      3.156800
  O      -3.700189      1.377516      2.650588
  N      -3.128824     -0.779945      3.204017
  C      -4.104419     -1.428109      2.357844
  C      -3.526863     -2.544406      1.477177
  C      -4.679224     -3.016817      0.531566
  C      -4.558570     -2.504991     -0.906795
  C      -4.185307     -1.020715     -0.929156
  C      -2.822990     -0.771008     -0.238908
  C      -2.376344     -1.961785      0.626980
  C     -11.220499     -0.182073      9.412887
  C     -10.887355     -1.527131      8.764738
  C      -9.459453     -1.555103      8.257786
  O      -9.236067     -2.860916      7.657104
  C      -8.057856     -3.037932      7.029355
  O      -7.191121     -2.151590      6.954060
  N      -7.972854     -4.286463      6.515357
  C      -6.820857     -4.813149      5.807897
  C      -6.931662     -4.835887      4.257110
  C      -8.083803     -5.794076      3.870017
  C      -8.600946     -5.552236      2.451942
  C      -9.309569     -4.185472      2.364042
  C      -8.768849     -3.209529      3.421747
  C      -7.276128     -3.434339      3.674555
  C      -3.732288      3.084777      7.370311
  C      -3.769724      1.650486      6.851236
  C      -2.508147      0.894409      7.215850
  O      -2.615119     -0.445843      6.660025
  C      -1.419728     -1.113547      6.440504
  O      -0.343117     -0.735494      6.873647
  N      -1.653106     -2.209402      5.677577
  C      -0.730050     -3.303753      5.500085
  C      -1.261478     -4.641510      6.058385
  C      -1.636397     -4.482667      7.548051
  C      -0.454175     -4.077494      8.443647
  C       0.833900     -4.873676      8.123097
  C       0.534886     -6.088330      7.243662
  C      -0.080262     -5.661128      5.906852
  H       1.299878      1.879434      2.989080
  H       1.051755      2.085125      1.242162
  H       0.301958      0.720726      2.091224
  H      -1.393376      2.548902      1.622567
  H      -0.394790      3.695872      2.515874
  H      -2.280164      2.901858      3.898116
  H      -0.710087      2.397037      4.610391
  H      -2.358175     -1.332814      3.568129
  H      -4.540762     -0.652552      1.718409
  H      -4.928315     -1.862564      2.948111
  H      -4.730832     -4.114293      0.533786
  H      -5.632934     -2.672858      0.958905
  H      -5.510084     -2.672869     -1.436219
  H      -3.796983     -3.089667     -1.450612
  H      -4.164813     -0.648796     -1.963597
  H      -4.978698     -0.447898     -0.417524
  H      -2.872584      0.146589      0.362381
  H      -2.044011     -0.597004     -0.994312
  H      -1.993004     -2.747932     -0.037312
  H      -1.538849     -1.666506      1.278922
  H     -11.102053      0.646125      8.698222
  H     -10.567744      0.019923     10.276651
  H     -12.258997     -0.169511      9.770541
  H     -11.570211     -1.723407      7.922527
  H     -11.028988     -2.343486      9.489575
  H      -8.733663     -1.416055      9.074363
  H      -9.277629     -0.779113      7.497342
  H      -8.767283     -4.889071      6.696029
  H      -6.640232     -5.840035      6.157688
  H      -5.947715     -4.207385      6.078693
  H      -7.799646     -6.838563      4.042830
  H      -8.916551     -5.603292      4.565549
  H      -9.282121     -6.360228      2.151280
  H      -7.758930     -5.577708      1.741430
  H      -9.169437     -3.762875      1.358246
  H     -10.394481     -4.311744      2.501475
  H      -9.324673     -3.324405      4.364744
  H      -8.931715     -2.171406      3.098701
  H      -6.891740     -2.647223      4.330507
  H      -6.736518     -3.340012      2.720569
  H      -4.645811      3.618832      7.086336
  H      -2.875445      3.638666      6.953056
  H      -3.650084      3.113015      8.465025
  H      -4.650016      1.123088      7.265498
  H      -3.878053      1.654082      5.754666
  H      -2.379493      0.810629      8.305159
  H      -1.612289      1.372946      6.799386
  H      -2.610750     -2.440065      5.404485
  H       0.210733     -3.041035      6.000612
  H      -0.514515     -3.442320      4.426688
  H      -2.452528     -3.749879      7.631884
  H      -2.051562     -5.441596      7.895394
  H      -0.259327     -2.999452      8.344950
  H      -0.749619     -4.239151      9.490974
  H       1.332125     -5.186621      9.052543
  H       1.554809     -4.228403      7.593110
  H      -0.151160     -6.770562      7.770921
  H       1.452596     -6.662858      7.053527
  H      -0.405254     -6.550645      5.352849
  H       0.702423     -5.196438      5.284679
  N      -4.455207     -2.900960      5.053356
  N      -4.932211     -1.679473      5.548950
  H      -5.123708     -0.992115      4.791477
  H      -5.826401     -1.852467      6.113928
  H      -4.209779     -1.228105      6.163224
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.069259876312
  N      -3.063133     -3.692686      2.321736
  C      -2.271970     -4.647830      1.534125
  C      -1.980373     -5.912011      2.316702
  N      -3.154315     -6.299543      3.122471
  C      -4.296846     -6.779957      2.332242
  C      -5.530448     -6.647709      3.194244
  N      -5.598348     -5.288634      3.749132
  Mo     -3.848765     -4.313703      4.054043
  N      -2.460669     -5.076822      5.300604
  C      -2.869206     -6.468195      5.543364
  C      -2.785663     -7.237391      4.217771
  H      -3.904727     -6.514819      5.929633
  H      -2.239198     -6.949464      6.307707
  H      -3.456961     -8.102171      4.208175
  H      -1.770293     -7.606055      4.034290
  H      -6.395658     -6.868473      2.561775
  H      -5.520984     -7.415309      3.991182
  H      -4.400244     -6.132626      1.453887
  H      -4.143487     -7.817788      1.988893
  H      -1.308914     -4.213191      1.242872
  H      -2.791849     -4.889121      0.595861
  H      -1.168526     -5.724467      3.027743
  H      -1.670366     -6.730295      1.642291
  C       0.589586      1.787201      2.245156
  C      -0.633344      2.655447      2.527484
  C      -1.347429      2.270818      3.815584
  O      -1.737167      0.864540      3.824988
  C      -2.908441      0.572010      3.179874
  O      -3.673296      1.402989      2.685286
  N      -3.120239     -0.785529      3.206642
  C      -4.112226     -1.430509      2.354708
  C      -3.537438     -2.551419      1.464847
  C      -4.695273     -3.038765      0.525381
  C      -4.575999     -2.528131     -0.922284
  C      -4.210064     -1.047824     -0.968110
  C      -2.851658     -0.786703     -0.275252
  C      -2.391264     -1.962789      0.601349
  C     -11.198400     -0.146924      9.416430
  C     -10.877690     -1.487472      8.768604
  C      -9.453923     -1.523095      8.264647
  O      -9.225866     -2.838729      7.663457
  C      -8.048421     -3.028518      7.034455
  O      -7.182801     -2.141813      6.951788
  N      -7.970968     -4.272467      6.518153
  C      -6.823756     -4.807808      5.810223
  C      -6.942364     -4.844523      4.255195
  C      -8.085770     -5.823488      3.878996
  C      -8.603353     -5.612198      2.444648
  C      -9.325735     -4.244030      2.329081
  C      -8.801812     -3.241136      3.383871
  C      -7.307714     -3.446940      3.656557
  C      -3.747310      3.097654      7.378231
  C      -3.769616      1.648848      6.865801
  C      -2.503113      0.899541      7.226091
  O      -2.614487     -0.432530      6.652665
  C      -1.426101     -1.103684      6.426017
  O      -0.351290     -0.721655      6.854017
  N      -1.656877     -2.201051      5.666131
  C      -0.734152     -3.294720      5.486549
  C      -1.256635     -4.631888      6.050427
  C      -1.627147     -4.470746      7.540427
  C      -0.444213     -4.068810      8.435214
  C       0.848474     -4.864651      8.108318
  C       0.563504     -6.075318      7.220592
  C      -0.066181     -5.641231      5.890053
  H       1.315980      1.843826      3.072830
  H       1.087308      2.118961      1.321247
  H       0.315108      0.722468      2.123649
  H      -1.345855      2.610592      1.685305
  H      -0.343989      3.719692      2.624580
  H      -2.237750      2.897323      3.968177
  H      -0.680500      2.356974      4.686566
  H      -2.349119     -1.357531      3.567001
  H      -4.555832     -0.650184      1.725123
  H      -4.935071     -1.869354      2.944734
  H      -4.735185     -4.139424      0.545043
  H      -5.663714     -2.707946      0.953372
  H      -5.523456     -2.707584     -1.445868
  H      -3.808347     -3.102549     -1.459318
  H      -4.177720     -0.679025     -2.005729
  H      -5.009746     -0.484424     -0.472545
  H      -2.907686      0.129558      0.327130
  H      -2.071311     -0.612498     -1.038940
  H      -1.994656     -2.740911     -0.060015
  H      -1.558793     -1.656331      1.252066
  H     -11.080314      0.682266      8.703251
  H     -10.539952      0.050264     10.269623
  H     -12.232080     -0.137950      9.781218
  H     -11.557502     -1.682600      7.927476
  H     -11.022641     -2.301892      9.498056
  H      -8.733676     -1.382073      9.086235
  H      -9.270157     -0.749856      7.511392
  H      -8.766988     -4.881022      6.707777
  H      -6.640500     -5.836500      6.169935
  H      -5.950067     -4.202413      6.075155
  H      -7.792429     -6.871430      4.075852
  H      -8.921288     -5.621044      4.571639
  H      -9.276259     -6.436624      2.154069
  H      -7.760311     -5.643889      1.734248
  H      -9.185883     -3.833796      1.312143
  H     -10.409284     -4.376731      2.459951
  H      -9.360592     -3.347389      4.328410
  H      -8.977575     -2.203952      3.042085
  H      -6.939319     -2.646903      4.313369
  H      -6.766450     -3.351131      2.703260
  H      -4.671920      3.624926      7.094440
  H      -2.901563      3.654791      6.952612
  H      -3.655500      3.139273      8.474489
  H      -4.633712      1.115568      7.286115
  H      -3.888226      1.639423      5.775278
  H      -2.381944      0.806160      8.318840
  H      -1.595888      1.386680      6.818829
  H      -2.621351     -2.435582      5.398539
  H       0.203175     -3.031784      5.974218
  H      -0.524935     -3.439531      4.417145
  H      -2.438775     -3.735447      7.623310
  H      -2.045616     -5.424401      7.890181
  H      -0.252765     -2.983651      8.339947
  H      -0.740612     -4.237936      9.487752
  H       1.339236     -5.186554      9.035339
  H       1.570835     -4.215103      7.588318
  H      -0.112378     -6.776158      7.749784
  H       1.494440     -6.634983      7.018753
  H      -0.384266     -6.527685      5.330233
  H       0.710783     -5.165575      5.266535
  N      -4.461493     -2.896255      5.049695
  N      -4.936442     -1.670662      5.540008
  H      -5.123221     -0.985490      4.782569
  H      -5.831801     -1.839195      6.098097
  H      -4.216054     -1.220300      6.157730
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070965871048
  N      -3.061343     -3.694536      2.322883
  C      -2.271201     -4.648615      1.528600
  C      -1.976119     -5.912157      2.313976
  N      -3.150069     -6.301347      3.122060
  C      -4.296394     -6.780837      2.332654
  C      -5.530384     -6.647132      3.196307
  N      -5.592718     -5.289508      3.753055
  Mo     -3.843234     -4.318814      4.055517
  N      -2.458752     -5.082703      5.301390
  C      -2.863054     -6.473090      5.543082
  C      -2.775768     -7.240423      4.218837
  H      -3.897496     -6.523363      5.928902
  H      -2.230521     -6.952791      6.307164
  H      -3.444243     -8.111715      4.211266
  H      -1.754848     -7.603777      4.036223
  H      -6.400188     -6.865580      2.563948
  H      -5.521042     -7.416022      3.994562
  H      -4.400301     -6.133606      1.451920
  H      -4.145035     -7.819101      1.989673
  H      -1.302990     -4.214218      1.229016
  H      -2.801717     -4.890208      0.587562
  H      -1.161510     -5.723452      3.024187
  H      -1.666218     -6.730635      1.639598
  C       0.566874      1.793745      2.229528
  C      -0.668483      2.649845      2.503356
  C      -1.386678      2.280132      3.792104
  O      -1.771256      0.875570      3.813531
  C      -2.929462      0.569766      3.164958
  O      -3.692273      1.388184      2.660411
  N      -3.136777     -0.783247      3.203631
  C      -4.114921     -1.433266      2.353637
  C      -3.534153     -2.549778      1.470385
  C      -4.685200     -3.028203      0.524312
  C      -4.559964     -2.520969     -0.918854
  C      -4.191072     -1.037739     -0.952754
  C      -2.835796     -0.778619     -0.250521
  C      -2.384330     -1.963064      0.620552
  C     -11.207811     -0.161573      9.406541
  C     -10.879147     -1.508143      8.761764
  C      -9.452268     -1.540115      8.255604
  O      -9.228619     -2.850839      7.658742
  C      -8.049794     -3.036357      7.031047
  O      -7.182629     -2.150701      6.950209
  N      -7.968828     -4.285355      6.519695
  C      -6.819897     -4.816509      5.811159
  C      -6.935078     -4.841487      4.259936
  C      -8.084442     -5.804851      3.873729
  C      -8.600856     -5.568562      2.451756
  C      -9.313844     -4.202649      2.358886
  C      -8.782830     -3.226744      3.421725
  C      -7.289559     -3.441549      3.681745
  C      -3.731313      3.097362      7.357933
  C      -3.768223      1.659184      6.843038
  C      -2.502234      0.900999      7.204027
  O      -2.611819     -0.438685      6.649658
  C      -1.418052     -1.110399      6.435715
  O      -0.342582     -0.732282      6.868974
  N      -1.652773     -2.207536      5.674366
  C      -0.730023     -3.301830      5.494321
  C      -1.257786     -4.639547      6.054203
  C      -1.630274     -4.480331      7.544508
  C      -0.445437     -4.079095      8.436920
  C       0.841269     -4.880095      8.118644
  C       0.545100     -6.090620      7.232935
  C      -0.074548     -5.657302      5.898331
  H       1.297556      1.874592      3.048594
  H       1.063267      2.106400      1.300025
  H       0.301007      0.732745      2.128770
  H      -1.380173      2.584476      1.664484
  H      -0.387370      3.713753      2.585381
  H      -2.281019      2.899372      3.935533
  H      -0.723761      2.381313      4.661743
  H      -2.373153     -1.344235      3.576227
  H      -4.555981     -0.657241      1.717137
  H      -4.937334     -1.871228      2.942965
  H      -4.733964     -4.126593      0.535048
  H      -5.645409     -2.686738      0.948449
  H      -5.506894     -2.695324     -1.449942
  H      -3.793318     -3.103457     -1.455934
  H      -4.157411     -0.673870     -1.989852
  H      -4.992129     -0.464371     -0.455799
  H      -2.896262      0.140578      0.352134
  H      -2.052238     -0.600352     -1.000588
  H      -1.990461     -2.746127     -0.039224
  H      -1.553919     -1.660824      1.275609
  H     -11.090269      0.666614      8.690164
  H     -10.551389      0.040762     10.266284
  H     -12.244643     -0.149170      9.766842
  H     -11.562016     -1.706209      7.920344
  H     -11.021653     -2.322523      9.490433
  H      -8.727726     -1.398664      9.072544
  H      -9.270459     -0.765745      7.493412
  H      -8.764929     -4.888755      6.704086
  H      -6.639348     -5.844829      6.162673
  H      -5.945876     -4.211508      6.081148
  H      -7.797992     -6.849928      4.051069
  H      -8.918204     -5.611778      4.567889
  H      -9.278938     -6.380193      2.151373
  H      -7.758448     -5.593383      1.742575
  H      -9.169531     -3.779022      1.354586
  H     -10.399029     -4.330716      2.488369
  H      -9.339581     -3.348685      4.360333
  H      -8.953566     -2.189806      3.102398
  H      -6.915136     -2.657220      4.344002
  H      -6.748911     -3.337140      2.733272
  H      -4.647646      3.632566      7.080873
  H      -2.882832      3.648096      6.930916
  H      -3.638605      3.129594      8.451730
  H      -4.643734      1.135255      7.264927
  H      -3.883128      1.657100      5.743254
  H      -2.367062      0.819461      8.292285
  H      -1.610629      1.375593      6.781786
  H      -2.613364     -2.440124      5.405406
  H       0.210690     -3.039433      5.990001
  H      -0.518468     -3.440402      4.421423
  H      -2.443852     -3.744614      7.629251
  H      -2.047882     -5.437362      7.893199
  H      -0.247575     -3.004325      8.333889
  H      -0.739262     -4.235710      9.483360
  H       1.332608     -5.199986      9.048998
  H       1.567641     -4.235345      7.595716
  H      -0.138820     -6.780174      7.759423
  H       1.467285     -6.660591      7.037441
  H      -0.400695     -6.544285      5.340070
  H       0.707972     -5.189801      5.275520
  N      -4.456567     -2.901095      5.051374
  N      -4.933775     -1.675133      5.536899
  H      -5.125026     -0.994117      4.775313
  H      -5.827141     -1.843849      6.100554
  H      -4.213102     -1.218213      6.150406
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070329699718
  N      -3.051913     -3.697409      2.326475
  C      -2.264742     -4.656454      1.534762
  C      -1.975581     -5.919744      2.318502
  N      -3.149279     -6.305550      3.126692
  C      -4.295809     -6.786479      2.338881
  C      -5.528836     -6.646925      3.202219
  N      -5.589439     -5.284217      3.747800
  Mo     -3.841759     -4.316602      4.055350
  N      -2.461299     -5.078909      5.300043
  C      -2.864944     -6.468651      5.545595
  C      -2.775426     -7.240800      4.225874
  H      -3.898584     -6.518794      5.929397
  H      -2.233752     -6.946298      6.311327
  H      -3.443243     -8.113832      4.221753
  H      -1.754197     -7.604266      4.046546
  H      -6.400618     -6.871746      2.571636
  H      -5.517621     -7.409232      4.008204
  H      -4.398098     -6.143022      1.455320
  H      -4.147436     -7.827102      2.000422
  H      -1.295924     -4.227093      1.238329
  H      -2.792628     -4.897403      0.593828
  H      -1.161523     -5.734091      3.028605
  H      -1.667594     -6.738780      1.643390
  C       0.563822      1.779482      2.168208
  C      -0.677130      2.626446      2.437776
  C      -1.389866      2.283956      3.735659
  O      -1.775678      0.885488      3.780602
  C      -2.936176      0.565642      3.148475
  O      -3.703434      1.363321      2.636199
  N      -3.119188     -0.784597      3.194329
  C      -4.094220     -1.433093      2.350035
  C      -3.519045     -2.551508      1.472286
  C      -4.674060     -3.022765      0.529605
  C      -4.557962     -2.513460     -0.908350
  C      -4.180465     -1.030530     -0.932345
  C      -2.815798     -0.783600     -0.247393
  C      -2.368971     -1.973394      0.619656
  C     -11.198523     -0.188413      9.438897
  C     -10.872557     -1.525182      8.777976
  C      -9.446562     -1.557205      8.266895
  O      -9.230121     -2.856445      7.656576
  C      -8.055430     -3.029628      7.025857
  O      -7.185322     -2.147308      6.953695
  N      -7.976247     -4.276208      6.507686
  C      -6.825792     -4.807258      5.801705
  C      -6.933267     -4.829156      4.249902
  C      -8.085459     -5.787611      3.863454
  C      -8.600340     -5.549811      2.443779
  C      -9.305619     -4.180784      2.348999
  C      -8.764059     -3.195853      3.402774
  C      -7.272828     -3.424919      3.659990
  C      -3.750440      3.071376      7.414118
  C      -3.784722      1.639164      6.884785
  C      -2.520693      0.891070      7.234616
  O      -2.625559     -0.443464      6.659898
  C      -1.428040     -1.109607      6.441675
  O      -0.352615     -0.732221      6.875213
  N      -1.659753     -2.202645      5.672733
  C      -0.733603     -3.296335      5.497513
  C      -1.262899     -4.634752      6.056979
  C      -1.639458     -4.475565      7.546192
  C      -0.460183     -4.068126      8.445066
  C       0.830855     -4.858780      8.117629
  C       0.532898     -6.075395      7.242851
  C      -0.081458     -5.653448      5.907194
  H       1.298567      1.876591      2.982879
  H       1.053679      2.083211      1.233629
  H       0.304457      0.714188      2.078181
  H      -1.394430      2.533680      1.613345
  H      -0.398184      3.687789      2.494871
  H      -2.288468      2.902432      3.882916
  H      -0.715103      2.401197      4.597033
  H      -2.345218     -1.331933      3.558164
  H      -4.529378     -0.657898      1.708862
  H      -4.919689     -1.867205      2.939538
  H      -4.729436     -4.118479      0.530620
  H      -5.623346     -2.675825      0.958956
  H      -5.513739     -2.678184     -1.433603
  H      -3.800391     -3.101295     -1.456238
  H      -4.162413     -0.660020     -1.965931
  H      -4.970050     -0.455459     -0.418415
  H      -2.860618      0.134597      0.353276
  H      -2.039901     -0.612842     -1.007001
  H      -1.988800     -2.762112     -0.044481
  H      -1.529651     -1.678438      1.269846
  H     -11.077372      0.642007      8.733379
  H     -10.544531      0.001761     10.300526
  H     -12.236226     -0.173722      9.800586
  H     -11.555921     -1.710109      7.937141
  H     -11.017492     -2.343545      9.494628
  H      -8.720125     -1.427817      9.082107
  H      -9.261733     -0.779139      7.513790
  H      -8.772030     -4.873776      6.685132
  H      -6.651000     -5.834484      6.151556
  H      -5.951315     -4.206447      6.074624
  H      -7.803386     -6.832022      4.039443
  H      -8.918449     -5.594111      4.557645
  H      -9.282701     -6.358409      2.145733
  H      -7.757494     -5.579809      1.733183
  H      -9.163859     -3.763531      1.338489
  H     -10.390638     -4.305519      2.486943
  H      -9.324511     -3.299542      4.350129
  H      -8.920379     -2.155673      3.068305
  H      -6.888582     -2.630744      4.315032
  H      -6.728707     -3.336919      2.701230
  H      -4.670309      3.603655      7.130525
  H      -2.887552      3.630550      7.000803
  H      -3.669542      3.093973      8.514959
  H      -4.653257      1.098676      7.297529
  H      -3.904022      1.649045      5.800521
  H      -2.395924      0.793640      8.326527
  H      -1.616422      1.385335      6.827691
  H      -2.618780     -2.440425      5.406909
  H       0.208763     -3.030497      5.998603
  H      -0.518363     -3.438346      4.422518
  H      -2.456398     -3.743846      7.629028
  H      -2.054665     -5.434443      7.892876
  H      -0.270062     -2.982506      8.354891
  H      -0.758360     -4.240956      9.496084
  H       1.334261     -5.167269      9.044257
  H       1.545599     -4.212938      7.583445
  H      -0.151867     -6.753738      7.770571
  H       1.448722     -6.650213      7.054681
  H      -0.405043     -6.544430      5.357029
  H       0.699286     -5.190308      5.285142
  N      -4.459990     -2.902262      5.054930
  N      -4.937280     -1.670963      5.531467
  H      -5.122700     -0.993313      4.765353
  H      -5.834688     -1.838043      6.092749
  H      -4.219144     -1.215108      6.145863
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071126789116
  N      -3.054205     -3.698448      2.328500
  C      -2.267784     -4.656593      1.532987
  C      -1.976696     -5.920442      2.318296
  N      -3.151027     -6.307298      3.125773
  C      -4.297186     -6.785063      2.336668
  C      -5.530740     -6.644939      3.196897
  N      -5.591411     -5.285330      3.751204
  Mo     -3.842108     -4.320607      4.058198
  N      -2.457885     -5.085993      5.299922
  C      -2.864635     -6.475311      5.544452
  C      -2.777474     -7.245298      4.222968
  H      -3.898618     -6.523114      5.928783
  H      -2.234218     -6.955116      6.309223
  H      -3.446104     -8.116886      4.217490
  H      -1.756485     -7.609538      4.041750
  H      -6.397729     -6.862092      2.562833
  H      -5.525397     -7.411990      3.995079
  H      -4.396901     -6.140569      1.455362
  H      -4.149701     -7.824754      1.996233
  H      -1.297117     -4.226947      1.232457
  H      -2.800534     -4.897043      0.591247
  H      -1.162429     -5.733538      3.028652
  H      -1.667938     -6.739417      1.643942
  C       0.556767      1.807114      2.180075
  C      -0.684895      2.648516      2.458705
  C      -1.388398      2.284005      3.756975
  O      -1.763527      0.881964      3.789846
  C      -2.930326      0.566420      3.158273
  O      -3.706585      1.373295      2.657475
  N      -3.119812     -0.785415      3.199363
  C      -4.099579     -1.434958      2.355207
  C      -3.523274     -2.553337      1.474644
  C      -4.676101     -3.030042      0.531750
  C      -4.558065     -2.514806     -0.908218
  C      -4.183654     -1.031939     -0.934869
  C      -2.820112     -0.782238     -0.245604
  C      -2.373405     -1.970992      0.622203
  C     -11.208336     -0.167163      9.414769
  C     -10.883161     -1.513129      8.768000
  C      -9.457732     -1.544430      8.256340
  O      -9.234942     -2.855171      7.658684
  C      -8.057015     -3.037674      7.028260
  O      -7.190578     -2.151427      6.948483
  N      -7.974913     -4.285741      6.515582
  C      -6.824208     -4.815606      5.807586
  C      -6.934425     -4.834333      4.255955
  C      -8.086439     -5.792090      3.864741
  C      -8.599600     -5.550131      2.443899
  C      -9.306961     -4.181961      2.352913
  C      -8.772382     -3.207764      3.416660
  C      -7.280592     -3.430448      3.677915
  C      -3.740715      3.078984      7.388995
  C      -3.775485      1.644361      6.865443
  C      -2.511902      0.889214      7.224572
  O      -2.618010     -0.447447      6.660617
  C      -1.423447     -1.114796      6.439795
  O      -0.348979     -0.735394      6.873314
  N      -1.653912     -2.208740      5.673881
  C      -0.730620     -3.303044      5.495059
  C      -1.258863     -4.641157      6.055858
  C      -1.633028     -4.480565      7.545641
  C      -0.450455     -4.075624      8.440500
  C       0.839901     -4.868391      8.117529
  C       0.545796     -6.084568      7.238544
  C      -0.075306     -5.658628      5.902830
  H       1.290073      1.899127      2.994717
  H       1.043275      2.121505      1.247372
  H       0.300492      0.742353      2.082384
  H      -1.403150      2.567318      1.628549
  H      -0.412516      3.713472      2.532037
  H      -2.288479      2.895793      3.911155
  H      -0.713782      2.395631      4.617999
  H      -2.347376     -1.338907      3.564975
  H      -4.537652     -0.659330      1.716832
  H      -4.923665     -1.869918      2.946286
  H      -4.719952     -4.129895      0.536290
  H      -5.635062     -2.693573      0.961744
  H      -5.509387     -2.682651     -1.434930
  H      -3.797522     -3.098199     -1.453025
  H      -4.160693     -0.662506     -1.968550
  H      -4.974791     -0.458806     -0.427207
  H      -2.866616      0.138748      0.355184
  H      -2.039154     -0.612624     -1.003916
  H      -1.988609     -2.756084     -0.039758
  H      -1.538131     -1.674550      1.274012
  H     -11.092462      0.660127      8.696926
  H     -10.549513      0.035003     10.273032
  H     -12.243208     -0.153722      9.779693
  H     -11.569968     -1.710862      7.929223
  H     -11.022451     -2.328467      9.497157
  H      -8.729925     -1.402493      9.071433
  H      -9.277717     -0.771355      7.495398
  H      -8.770823     -4.890221      6.700289
  H      -6.648369     -5.844736      6.155016
  H      -5.949143     -4.213733      6.082053
  H      -7.804092     -6.837611      4.039218
  H      -8.920627     -5.599246      4.557660
  H      -9.280593     -6.358323      2.141010
  H      -7.755973     -5.576520      1.736023
  H      -9.160453     -3.757268      1.348530
  H     -10.392723     -4.307699      2.482178
  H      -9.331919     -3.325735      4.356690
  H      -8.935604     -2.168631      3.095242
  H      -6.903485     -2.645537      4.341522
  H      -6.736623     -3.328830      2.727822
  H      -4.658786      3.612477      7.110077
  H      -2.887978      3.635468      6.969163
  H      -3.652741      3.104702      8.484597
  H      -4.650564      1.112887      7.279346
  H      -3.887234      1.650710      5.770276
  H      -2.382447      0.800199      8.313172
  H      -1.616092      1.372201      6.810517
  H      -2.614281     -2.445954      5.413006
  H       0.210193     -3.039556      5.990252
  H      -0.519627     -3.441851      4.421832
  H      -2.448120     -3.746818      7.628533
  H      -2.049396     -5.437850      7.894630
  H      -0.258551     -2.997145      8.343376
  H      -0.744076     -4.240360      9.487910
  H       1.339376     -5.179881      9.046420
  H       1.558264     -4.220790      7.587227
  H      -0.135942     -6.772059      7.768476
  H       1.467927     -6.653869      7.045129
  H      -0.400147     -6.548648      5.349220
  H       0.705176     -5.192502      5.277874
  N      -4.456871     -2.908519      5.062002
  N      -4.932031     -1.677420      5.540514
  H      -5.122420     -0.999561      4.774675
  H      -5.825987     -1.843875      6.106067
  H      -4.210189     -1.220237      6.151681
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070586751150
  N      -3.062122     -3.698727      2.319063
  C      -2.270480     -4.653202      1.530322
  C      -1.978172     -5.917895      2.312128
  N      -3.152035     -6.304904      3.123369
  C      -4.302771     -6.786729      2.337332
  C      -5.537006     -6.652580      3.208797
  N      -5.597346     -5.290935      3.752178
  Mo     -3.846352     -4.318503      4.053433
  N      -2.458911     -5.080287      5.298396
  C      -2.861714     -6.469461      5.544160
  C      -2.774672     -7.241124      4.224043
  H      -3.894810     -6.519546      5.931092
  H      -2.228391     -6.946418      6.308681
  H      -3.442888     -8.115519      4.221937
  H      -1.751479     -7.603739      4.043141
  H      -6.416764     -6.881535      2.582730
  H      -5.519142     -7.413272      4.020830
  H      -4.411580     -6.140535      1.451187
  H      -4.152141     -7.826220      1.997437
  H      -1.306205     -4.218951      1.237820
  H      -2.792346     -4.892866      0.591085
  H      -1.161448     -5.733221      3.020347
  H      -1.671527     -6.736314      1.635512
  C       0.556465      1.794369      2.265319
  C      -0.680238      2.655531      2.531654
  C      -1.407329      2.285830      3.815023
  O      -1.791463      0.879046      3.834164
  C      -2.934975      0.569517      3.171167
  O      -3.693964      1.390460      2.663329
  N      -3.139707     -0.787906      3.200866
  C      -4.113704     -1.438338      2.347718
  C      -3.531164     -2.553599      1.464177
  C      -4.683757     -3.029470      0.515092
  C      -4.555017     -2.528150     -0.926732
  C      -4.184410     -1.046275     -0.966627
  C      -2.832752     -0.786979     -0.262095
  C      -2.377739     -1.969046      0.611608
  C     -11.188772     -0.159357      9.423306
  C     -10.862136     -1.503171      8.770324
  C      -9.437119     -1.538334      8.261339
  O      -9.220743     -2.844097      7.659452
  C      -8.046880     -3.025176      7.029140
  O      -7.176437     -2.143306      6.947997
  N      -7.971257     -4.276811      6.517803
  C      -6.824461     -4.813810      5.811687
  C      -6.939010     -4.839908      4.259872
  C      -8.087609     -5.805217      3.876357
  C      -8.597270     -5.579209      2.447440
  C      -9.308035     -4.209326      2.340441
  C      -8.784497     -3.224342      3.402508
  C      -7.292399     -3.439089      3.674363
  C      -3.724486      3.094967      7.360723
  C      -3.764768      1.660650      6.842605
  C      -2.497894      0.898576      7.198228
  O      -2.610070     -0.436831      6.639950
  C      -1.419482     -1.111449      6.430493
  O      -0.342422     -0.736950      6.867928
  N      -1.655984     -2.205977      5.668650
  C      -0.732816     -3.299142      5.489006
  C      -1.258430     -4.636562      6.050700
  C      -1.632133     -4.479653      7.540847
  C      -0.448346     -4.073737      8.432941
  C       0.840986     -4.870837      8.111866
  C       0.543907     -6.082715      7.229485
  C      -0.075127     -5.653224      5.895381
  H       1.284405      1.874452      3.087851
  H       1.060694      2.105423      1.339234
  H       0.286094      0.733831      2.162269
  H      -1.389304      2.590998      1.688207
  H      -0.397068      3.720514      2.616327
  H      -2.303340      2.906134      3.951241
  H      -0.750486      2.388936      4.689249
  H      -2.380039     -1.349541      3.581727
  H      -4.557046     -0.663010      1.711905
  H      -4.934525     -1.879858      2.934061
  H      -4.743583     -4.123127      0.524735
  H      -5.637096     -2.679582      0.935263
  H      -5.503408     -2.703859     -1.457424
  H      -3.788780     -3.110490     -1.460943
  H      -4.147019     -0.680722     -2.008560
  H      -4.991414     -0.473763     -0.472036
  H      -2.898862      0.121055      0.340497
  H      -2.055208     -0.600713     -1.011975
  H      -1.983228     -2.753714     -0.052236
  H      -1.541601     -1.664841      1.267037
  H     -11.069955      0.670891      8.714241
  H     -10.532461      0.036310     10.283655
  H     -12.226022     -0.143754      9.783085
  H     -11.543411     -1.693059      7.929526
  H     -11.008052     -2.317645      9.491316
  H      -8.710197     -1.401907      9.076606
  H      -9.255189     -0.761941      7.499940
  H      -8.768770     -4.870444      6.697628
  H      -6.648555     -5.842728      6.165501
  H      -5.948807     -4.213374      6.082475
  H      -7.802951     -6.852221      4.064158
  H      -8.924158     -5.603637      4.567471
  H      -9.275107     -6.393226      2.150393
  H      -7.751178     -5.611947      1.740191
  H      -9.155917     -3.792591      1.331721
  H     -10.394195     -4.333825      2.463510
  H      -9.347924     -3.339401      4.341619
  H      -8.953723     -2.186524      3.074063
  H      -6.925895     -2.651292      4.338148
  H      -6.743882     -3.337082      2.727461
  H      -4.637951      3.634361      7.089683
  H      -2.880429      3.643224      6.931661
  H      -3.628271      3.122834      8.452889
  H      -4.640037      1.138737      7.266869
  H      -3.882587      1.663580      5.739222
  H      -2.358697      0.813217      8.287313
  H      -1.608473      1.371396      6.773162
  H      -2.619342     -2.442426      5.408223
  H       0.209764     -3.035977      5.982657
  H      -0.524138     -3.441796      4.415290
  H      -2.450093     -3.747596      7.627927
  H      -2.045381     -5.440111      7.888798
  H      -0.254004     -2.995772      8.331706
  H      -0.742808     -4.233572      9.480615
  H       1.336755     -5.188372      9.040910
  H       1.564154     -4.224654      7.584967
  H      -0.140202     -6.768672      7.756437
  H       1.463970     -6.654017      7.035925
  H      -0.400286     -6.541260      5.340254
  H       0.705890     -5.186375      5.272281
  N      -4.461703     -2.904234      5.052589
  N      -4.936552     -1.669587      5.519926
  H      -5.128144     -1.000763      4.748774
  H      -5.827998     -1.832229      6.086594
  H      -4.215035     -1.205928      6.127024
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071230023951
  N      -3.057035     -3.703704      2.320663
  C      -2.269730     -4.661567      1.528268
  C      -1.977644     -5.923942      2.316777
  N      -3.152534     -6.307983      3.124855
  C      -4.298051     -6.786719      2.334833
  C      -5.533672     -6.647163      3.194160
  N      -5.594693     -5.288304      3.748230
  Mo     -3.843568     -4.320542      4.053752
  N      -2.458574     -5.082809      5.298668
  C      -2.865122     -6.472314      5.545176
  C      -2.781970     -7.244746      4.224125
  H      -3.898221     -6.519288      5.933781
  H      -2.232155     -6.951110      6.308597
  H      -3.454305     -8.113238      4.220067
  H      -1.763273     -7.613445      4.042828
  H      -6.401458     -6.864900      2.559766
  H      -5.529147     -7.414728      3.994157
  H      -4.397780     -6.142100      1.451905
  H      -4.148862     -7.826668      1.995311
  H      -1.300185     -4.229164      1.226404
  H      -2.802346     -4.904483      0.587812
  H      -1.162080     -5.735229      3.026108
  H      -1.670842     -6.745431      1.644702
  C       0.553885      1.808385      2.231045
  C      -0.685327      2.659162      2.505502
  C      -1.402112      2.286182      3.793945
  O      -1.782717      0.879489      3.813997
  C      -2.935306      0.566844      3.162355
  O      -3.698431      1.378333      2.652881
  N      -3.132265     -0.787545      3.196870
  C      -4.107892     -1.441512      2.347071
  C      -3.524886     -2.558975      1.466401
  C      -4.674378     -3.035522      0.518563
  C      -4.548106     -2.528576     -0.924521
  C      -4.173976     -1.046917     -0.957799
  C      -2.819447     -0.790285     -0.251504
  C      -2.372049     -1.974904      0.620502
  C     -11.186281     -0.156080      9.421189
  C     -10.864586     -1.499718      8.770539
  C      -9.439988     -1.537009      8.259052
  O      -9.223857     -2.845589      7.659230
  C      -8.047382     -3.032874      7.028729
  O      -7.177466     -2.150044      6.946918
  N      -7.971965     -4.281476      6.516301
  C      -6.824581     -4.817456      5.808587
  C      -6.937220     -4.839000      4.256452
  C      -8.087632     -5.800782      3.868343
  C      -8.604209     -5.562805      2.446858
  C      -9.313984     -4.195535      2.354731
  C      -8.782064     -3.220717      3.419419
  C      -7.289428     -3.436241      3.679701
  C      -3.743290      3.090122      7.387712
  C      -3.778150      1.655448      6.857276
  C      -2.508363      0.901549      7.203646
  O      -2.616907     -0.435904      6.639955
  C      -1.422077     -1.108752      6.432699
  O      -0.347501     -0.730247      6.866753
  N      -1.657570     -2.205565      5.669541
  C      -0.732986     -3.299540      5.489944
  C      -1.258100     -4.637862      6.051812
  C      -1.630647     -4.478836      7.542301
  C      -0.446386     -4.074431      8.434067
  C       0.841827     -4.872675      8.114201
  C       0.545676     -6.084431      7.231223
  C      -0.073916     -5.654581      5.896749
  H       1.281908      1.888438      3.054128
  H       1.050816      2.128034      1.303431
  H       0.292215      0.744595      2.123116
  H      -1.395811      2.589544      1.667831
  H      -0.408601      3.723601      2.587009
  H      -2.298612      2.904194      3.939022
  H      -0.737830      2.388348      4.663362
  H      -2.368878     -1.344407      3.574844
  H      -4.549972     -0.666356      1.709494
  H      -4.930899     -1.881751      2.935118
  H      -4.726289     -4.132922      0.527448
  H      -5.632998     -2.691848      0.942810
  H      -5.496439     -2.698435     -1.456300
  H      -3.783640     -3.114908     -1.464291
  H      -4.136004     -0.687122     -1.995763
  H      -4.974056     -0.468067     -0.464196
  H      -2.879463      0.130334      0.351540
  H      -2.034499     -0.612769     -0.998813
  H      -1.976434     -2.759333     -0.035798
  H      -1.544940     -1.671979      1.277643
  H     -11.067622      0.673020      8.709179
  H     -10.526793      0.039146     10.277865
  H     -12.222582     -0.140444      9.785424
  H     -11.550099     -1.691752      7.930972
  H     -11.008931     -2.314463      9.496482
  H      -8.713657     -1.400111      9.073413
  H      -9.257119     -0.763162      7.497214
  H      -8.770636     -4.880181      6.699343
  H      -6.650323     -5.847984      6.158540
  H      -5.948439     -4.218077      6.083305
  H      -7.803002     -6.846334      4.044184
  H      -8.920477     -5.607895      4.562887
  H      -9.284139     -6.373561      2.146713
  H      -7.762373     -5.588764      1.736952
  H      -9.167358     -3.771046      1.350674
  H     -10.399253     -4.322219      2.482481
  H      -9.339318     -3.343843      4.358440
  H      -8.951211     -2.182297      3.101582
  H      -6.916496     -2.651421      4.345733
  H      -6.747158     -3.329533      2.729977
  H      -4.664681      3.623938      7.119212
  H      -2.894356      3.648626      6.963071
  H      -3.647164      3.112958      8.483382
  H      -4.647572      1.121863      7.277326
  H      -3.900552      1.662671      5.763114
  H      -2.369654      0.813916      8.291551
  H      -1.616321      1.384174      6.782245
  H      -2.620557     -2.443948      5.411166
  H       0.209644     -3.034818      5.983903
  H      -0.524317     -3.441218      4.415557
  H      -2.446308     -3.744949      7.627812
  H      -2.045844     -5.436989      7.891674
  H      -0.251473     -2.997481      8.331855
  H      -0.739858     -4.233670      9.481861
  H       1.335214     -5.189606      9.044316
  H       1.565828     -4.228225      7.588796
  H      -0.138347     -6.770899      7.758755
  H       1.466441     -6.655379      7.037076
  H      -0.399342     -6.542533      5.340448
  H       0.707406     -5.187392      5.273520
  N      -4.460838     -2.907865      5.055620
  N      -4.937993     -1.670773      5.518583
  H      -5.130099     -1.003078      4.746585
  H      -5.830629     -1.832969      6.084591
  H      -4.218443     -1.204982      6.126147
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070903036793
  N      -3.052416     -3.703133      2.330508
  C      -2.262729     -4.661510      1.540402
  C      -1.975719     -5.927333      2.321985
  N      -3.150477     -6.313001      3.129641
  C      -4.298835     -6.789076      2.342251
  C      -5.532378     -6.643791      3.202640
  N      -5.590029     -5.283110      3.754556
  Mo     -3.839341     -4.323092      4.061567
  N      -2.451937     -5.087903      5.299074
  C      -2.859150     -6.475371      5.547840
  C      -2.776843     -7.249084      4.228116
  H      -3.892143     -6.521433      5.935860
  H      -2.226082     -6.953373      6.312298
  H      -3.448345     -8.118351      4.227286
  H      -1.756546     -7.617212      4.045753
  H      -6.400603     -6.860145      2.568343
  H      -5.528752     -7.408111      4.002749
  H      -4.396246     -6.147254      1.458924
  H      -4.155379     -7.829903      2.004384
  H      -1.294025     -4.233509      1.248706
  H      -2.786619     -4.899536      0.598087
  H      -1.161744     -5.745239      3.031998
  H      -1.667792     -6.744857      1.645032
  C       0.539036      1.832188      2.176635
  C      -0.716787      2.656013      2.443819
  C      -1.427243      2.290361      3.738925
  O      -1.784892      0.887915      3.778325
  C      -2.956060      0.559975      3.149839
  O      -3.744048      1.355803      2.649466
  N      -3.128298     -0.791081      3.191385
  C      -4.102246     -1.444830      2.349892
  C      -3.522692     -2.561073      1.472470
  C      -4.673864     -3.041751      0.527812
  C      -4.552634     -2.527971     -0.911022
  C      -4.184260     -1.042429     -0.941909
  C      -2.825550     -0.786333     -0.249718
  C      -2.374299     -1.975440      0.618305
  C     -11.206538     -0.154354      9.407704
  C     -10.886135     -1.504229      8.764971
  C      -9.461443     -1.534030      8.246546
  O      -9.238440     -2.848377      7.654956
  C      -8.059307     -3.035463      7.025754
  O      -7.193230     -2.149371      6.944366
  N      -7.975764     -4.286752      6.518524
  C      -6.824811     -4.817574      5.810867
  C      -6.931998     -4.828732      4.259968
  C      -8.087708     -5.778029      3.863700
  C      -8.588402     -5.533845      2.439172
  C      -9.284999     -4.158889      2.339726
  C      -8.758137     -3.188701      3.409461
  C      -7.269244     -3.421079      3.685546
  C      -3.730433      3.061509      7.424678
  C      -3.771486      1.633994      6.892389
  C      -2.505220      0.877459      7.237753
  O      -2.613437     -0.454977      6.669253
  C      -1.421199     -1.122024      6.445419
  O      -0.347724     -0.746853      6.884749
  N      -1.648713     -2.211797      5.675748
  C      -0.726088     -3.304869      5.494575
  C      -1.254044     -4.642254      6.054967
  C      -1.627604     -4.481447      7.543853
  C      -0.445606     -4.082431      8.442176
  C       0.844076     -4.876233      8.115233
  C       0.548366     -6.090194      7.234150
  C      -0.071796     -5.660754      5.899800
  H       1.268461      1.943635      2.988079
  H       1.028661      2.139271      1.242409
  H       0.296177      0.770832      2.091872
  H      -1.428399      2.560848      1.610020
  H      -0.459053      3.722982      2.512544
  H      -2.336169      2.885777      3.882145
  H      -0.765031      2.416705      4.604070
  H      -2.353396     -1.336406      3.561320
  H      -4.542104     -0.674074      1.708621
  H      -4.924888     -1.879703      2.941286
  H      -4.714594     -4.142971      0.532879
  H      -5.633700     -2.706647      0.954744
  H      -5.500545     -2.701925     -1.439273
  H      -3.789953     -3.107776     -1.449664
  H      -4.157806     -0.673846     -1.976365
  H      -4.979283     -0.472318     -0.440751
  H      -2.878673      0.130210      0.352218
  H      -2.042903     -0.610214     -1.008736
  H      -1.990385     -2.760297     -0.048048
  H      -1.535228     -1.678647      1.270772
  H     -11.094273      0.670687      8.682701
  H     -10.542071      0.053055     10.263877
  H     -12.239057     -0.139126      9.778865
  H     -11.580176     -1.706140      7.930254
  H     -11.020038     -2.319445      9.498938
  H      -8.728035     -1.386846      9.057979
  H      -9.285491     -0.763733      7.481946
  H      -8.772649     -4.891575      6.703175
  H      -6.655882     -5.847173      6.153151
  H      -5.947601     -4.220478      6.089322
  H      -7.813342     -6.825283      4.041518
  H      -8.925988     -5.577751      4.551562
  H      -9.273244     -6.336508      2.133649
  H      -7.739083     -5.569397      1.736409
  H      -9.121453     -3.735338      1.336434
  H     -10.374236     -4.274577      2.455676
  H      -9.329493     -3.302848      4.345932
  H      -8.912881     -2.147432      3.085242
  H      -6.899731     -2.641982      4.356267
  H      -6.712541     -3.317329      2.742781
  H      -4.648258      3.598444      7.156794
  H      -2.880043      3.619384      7.002829
  H      -3.636225      3.077762      8.519267
  H      -4.644518      1.100004      7.310215
  H      -3.891329      1.651276      5.797998
  H      -2.366903      0.781707      8.327770
  H      -1.611780      1.365213      6.817798
  H      -2.608667     -2.453791      5.427445
  H       0.215591     -3.042889      5.987405
  H      -0.519125     -3.438966      4.421821
  H      -2.439003     -3.745478      7.626375
  H      -2.048472     -5.435722      7.890839
  H      -0.252512     -3.000999      8.352020
  H      -0.741764     -4.253830      9.490652
  H       1.344358     -5.190453      9.042618
  H       1.562664     -4.228190      7.586051
  H      -0.133868     -6.777898      7.762085
  H       1.469767     -6.659998      7.039517
  H      -0.398306     -6.548697      5.344365
  H       0.709461     -5.194838      5.276246
  N      -4.452500     -2.915336      5.071142
  N      -4.925269     -1.676628      5.534110
  H      -5.116663     -1.008859      4.758363
  H      -5.816452     -1.838036      6.105286
  H      -4.201584     -1.213921      6.138286
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071378448881
  N      -3.051621     -3.707276      2.326077
  C      -2.266546     -4.668858      1.532611
  C      -1.978928     -5.932415      2.320081
  N      -3.154283     -6.315257      3.128398
  C      -4.302503     -6.792097      2.340167
  C      -5.537017     -6.645897      3.200311
  N      -5.594642     -5.283644      3.747998
  Mo     -3.842764     -4.323122      4.057013
  N      -2.454851     -5.086839      5.295737
  C      -2.863098     -6.474437      5.547382
  C      -2.782943     -7.250427      4.228713
  H      -3.895450     -6.519211      5.937058
  H      -2.229856     -6.951891      6.311638
  H      -3.456535     -8.118350      4.228973
  H      -1.764132     -7.621035      4.047188
  H      -6.406825     -6.865380      2.566696
  H      -5.532797     -7.408595      4.004487
  H      -4.399758     -6.150347      1.455133
  H      -4.159045     -7.833665      2.003715
  H      -1.294137     -4.241833      1.231887
  H      -2.799675     -4.909520      0.590208
  H      -1.163538     -5.746795      3.029792
  H      -1.672607     -6.753085      1.646543
  C       0.542507      1.827188      2.198533
  C      -0.703467      2.660962      2.480081
  C      -1.404701      2.285775      3.774615
  O      -1.772265      0.879774      3.798331
  C      -2.930742      0.560122      3.158134
  O      -3.707167      1.366390      2.655641
  N      -3.114696     -0.794293      3.191622
  C      -4.094228     -1.444921      2.348167
  C      -3.518359     -2.564355      1.468954
  C      -4.671830     -3.041977      0.526448
  C      -4.554241     -2.527819     -0.913311
  C      -4.177293     -1.046235     -0.942828
  C      -2.815086     -0.797377     -0.253489
  C      -2.367823     -1.984731      0.615405
  C     -11.192420     -0.160486      9.425640
  C     -10.871914     -1.505877      8.773810
  C      -9.448662     -1.541672      8.258840
  O      -9.231218     -2.851296      7.659235
  C      -8.055404     -3.032770      7.026136
  O      -7.185316     -2.151060      6.946589
  N      -7.978009     -4.282104      6.513941
  C      -6.829130     -4.816699      5.806736
  C      -6.936737     -4.830089      4.254547
  C      -8.090239     -5.783983      3.859011
  C      -8.595968     -5.541053      2.435306
  C      -9.297244     -4.169229      2.339465
  C      -8.769087     -3.198219      3.409608
  C      -7.279023     -3.422647      3.680039
  C      -3.743696      3.073145      7.405165
  C      -3.779805      1.642412      6.873422
  C      -2.514208      0.885940      7.224121
  O      -2.620007     -0.447914      6.654472
  C      -1.425938     -1.116009      6.436061
  O      -0.351918     -0.737541      6.873263
  N      -1.655900     -2.207862      5.666062
  C      -0.731590     -3.301849      5.487658
  C      -1.257216     -4.639443      6.051662
  C      -1.631462     -4.477802      7.541078
  C      -0.449456     -4.067735      8.434576
  C       0.843336     -4.855019      8.110876
  C       0.552061     -6.075462      7.236142
  C      -0.073217     -5.656100      5.899749
  H       1.274778      1.917159      3.016489
  H       1.027707      2.152032      1.269506
  H       0.292102      0.760129      2.091157
  H      -1.421560      2.579298      1.648860
  H      -0.436925      3.727838      2.559512
  H      -2.308331      2.893866      3.931716
  H      -0.729397      2.395843      4.637845
  H      -2.345098     -1.347856      3.565155
  H      -4.534004     -0.670175      1.709768
  H      -4.918452     -1.880935      2.938656
  H      -4.715721     -4.140896      0.531103
  H      -5.630270     -2.705812      0.956101
  H      -5.507464     -2.694103     -1.438583
  H      -3.795405     -3.112578     -1.458880
  H      -4.151991     -0.678751     -1.977634
  H      -4.969108     -0.471124     -0.437573
  H      -2.861993      0.120965      0.346680
  H      -2.035589     -0.627079     -1.011973
  H      -1.983846     -2.770728     -0.047049
  H      -1.531706     -1.688002      1.266699
  H     -11.076205      0.667521      8.711515
  H     -10.531649      0.037310     10.282715
  H     -12.225977     -0.143599      9.792403
  H     -11.559667     -1.698491      7.937014
  H     -11.012330     -2.320947      9.498792
  H      -8.718246     -1.402374      9.071787
  H      -9.269000     -0.768713      7.498944
  H      -8.776172     -4.881776      6.697282
  H      -6.661022     -5.847820      6.151839
  H      -5.951582     -4.220897      6.085431
  H      -7.812326     -6.830739      4.035402
  H      -8.926621     -5.587346      4.548689
  H      -9.278748     -6.346907      2.130280
  H      -7.749206     -5.571829      1.730854
  H      -9.138994     -3.743667      1.336501
  H     -10.384884     -4.290242      2.458243
  H      -9.334665     -3.318534      4.346736
  H      -8.929782     -2.157378      3.090094
  H      -6.909107     -2.640509      4.351274
  H      -6.727490     -3.316035      2.734044
  H      -4.663319      3.608301      7.135251
  H      -2.895344      3.632068      6.983353
  H      -3.649274      3.091884      8.499956
  H      -4.653322      1.108833      7.287191
  H      -3.894469      1.656484      5.777460
  H      -2.378562      0.793127      8.310804
  H      -1.622964      1.371675      6.807243
  H      -2.618883     -2.452195      5.419451
  H       0.210834     -3.036949      5.979647
  H      -0.524573     -3.442935      4.413688
  H      -2.449554     -3.746859      7.624165
  H      -2.044345     -5.436611      7.891541
  H      -0.261529     -2.989078      8.337879
  H      -0.741915     -4.234023      9.481254
  H       1.346000     -5.161837      9.038961
  H       1.557578     -4.205103      7.578081
  H      -0.126411     -6.764253      7.769413
  H       1.476059     -6.641901      7.043126
  H      -0.399430     -6.549093      5.350818
  H       0.705176     -5.191725      5.270103
  N      -4.460278     -2.916661      5.068320
  N      -4.933611     -1.674587      5.525614
  H      -5.123644     -1.009676      4.749255
  H      -5.826465     -1.834581      6.093169
  H      -4.211992     -1.209332      6.130887
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070771481937
  N      -3.054922     -3.714026      2.318277
  C      -2.262669     -4.670304      1.537088
  C      -1.978950     -5.936746      2.317223
  N      -3.155678     -6.315305      3.123727
  C      -4.301397     -6.790026      2.333341
  C      -5.539142     -6.645164      3.190695
  N      -5.599614     -5.286358      3.744837
  Mo     -3.844721     -4.324045      4.052464
  N      -2.456233     -5.088465      5.294000
  C      -2.862909     -6.477380      5.544105
  C      -2.788613     -7.252048      4.223508
  H      -3.893887     -6.522466      5.939305
  H      -2.225867     -6.955507      6.304472
  H      -3.466972     -8.115259      4.223400
  H      -1.772995     -7.628586      4.039353
  H      -6.405422     -6.859697      2.554849
  H      -5.539537     -7.412800      3.990559
  H      -4.398524     -6.145786      1.449069
  H      -4.154570     -7.830816      1.994976
  H      -1.300536     -4.237281      1.253593
  H      -2.774355     -4.907469      0.599073
  H      -1.164234     -5.756477      3.026310
  H      -1.675751     -6.757128      1.641456
  C       0.526430      1.819324      2.220587
  C      -0.719336      2.673395      2.487037
  C      -1.441354      2.303182      3.775008
  O      -1.812972      0.896259      3.806653
  C      -2.955024      0.567561      3.155252
  O      -3.728882      1.367985      2.646121
  N      -3.135334     -0.787794      3.188791
  C      -4.104517     -1.450965      2.340278
  C      -3.514559     -2.566299      1.462570
  C      -4.657184     -3.034084      0.505928
  C      -4.521802     -2.522586     -0.931550
  C      -4.137926     -1.040448     -0.959865
  C      -2.784940     -0.791599     -0.240341
  C      -2.351871     -1.984206      0.631083
  C     -11.159053     -0.131558      9.421256
  C     -10.845534     -1.477995      8.774308
  C      -9.423870     -1.519645      8.252994
  O      -9.212342     -2.833503      7.659829
  C      -8.038924     -3.032425      7.026272
  O      -7.169164     -2.149976      6.934789
  N      -7.970403     -4.282014      6.517741
  C      -6.827247     -4.823885      5.809156
  C      -6.941446     -4.841455      4.257170
  C      -8.090830     -5.804442      3.865397
  C      -8.609619     -5.563808      2.443994
  C      -9.321139     -4.197886      2.356689
  C      -8.794972     -3.232266      3.430667
  C      -7.301559     -3.438283      3.692478
  C      -3.756303      3.085069      7.417894
  C      -3.784221      1.646899      6.881831
  C      -2.509203      0.893985      7.220541
  O      -2.617060     -0.438141      6.643810
  C      -1.422420     -1.111932      6.438594
  O      -0.349717     -0.730566      6.872451
  N      -1.660309     -2.210412      5.670005
  C      -0.734975     -3.302382      5.484287
  C      -1.256698     -4.640961      6.047562
  C      -1.632200     -4.482794      7.538050
  C      -0.449556     -4.080077      8.433497
  C       0.839470     -4.877843      8.111666
  C       0.548802     -6.086416      7.224254
  C      -0.068925     -5.652711      5.892380
  H       1.256334      1.910624      3.039563
  H       1.030549      2.123202      1.294371
  H       0.257312      0.757592      2.122342
  H      -1.428632      2.600137      1.645773
  H      -0.442902      3.741625      2.570221
  H      -2.342288      2.912479      3.912378
  H      -0.783021      2.418738      4.641427
  H      -2.370145     -1.336903      3.574343
  H      -4.549735     -0.679617      1.701148
  H      -4.925546     -1.896345      2.927301
  H      -4.714203     -4.130613      0.507227
  H      -5.613384     -2.687234      0.927467
  H      -5.464985     -2.685992     -1.468643
  H      -3.761415     -3.112939     -1.466786
  H      -4.090487     -0.683118     -2.000427
  H      -4.939575     -0.450998     -0.472245
  H      -2.843230      0.134357      0.362183
  H      -1.991462     -0.618015     -0.975847
  H      -1.953457     -2.772114     -0.021063
  H      -1.528760     -1.686044      1.298223
  H     -11.044431      0.695934      8.704014
  H     -10.491619      0.064571     10.271281
  H     -12.192456     -0.113362      9.793842
  H     -11.537355     -1.672140      7.939749
  H     -10.986743     -2.290660      9.507410
  H      -8.693737     -1.379487      9.061839
  H      -9.245049     -0.749014      7.483524
  H      -8.771124     -4.877896      6.704601
  H      -6.658688     -5.857838      6.157497
  H      -5.948758     -4.229671      6.087203
  H      -7.805194     -6.850685      4.039051
  H      -8.922600     -5.613389      4.560325
  H      -9.288896     -6.375268      2.141526
  H      -7.769428     -5.586076      1.734342
  H      -9.170832     -3.766197      1.358735
  H     -10.405916     -4.326226      2.476217
  H      -9.348880     -3.370404      4.364035
  H      -8.972600     -2.194425      3.126193
  H      -6.936419     -2.660025      4.368858
  H      -6.760873     -3.316845      2.748276
  H      -4.685641      3.616390      7.160205
  H      -2.919032      3.648527      6.985932
  H      -3.646890      3.106950      8.514620
  H      -4.646235      1.109958      7.304386
  H      -3.912461      1.655017      5.786801
  H      -2.369023      0.799225      8.309133
  H      -1.616749      1.380476      6.800787
  H      -2.627243     -2.452852      5.422465
  H       0.209038     -3.036065      5.972896
  H      -0.531901     -3.444361      4.408489
  H      -2.446860     -3.748388      7.622957
  H      -2.049926     -5.440449      7.885801
  H      -0.254425     -3.000386      8.335082
  H      -0.744859     -4.243356      9.482476
  H       1.329716     -5.198391      9.040842
  H       1.564039     -4.231745      7.589824
  H      -0.134669     -6.775801      7.748324
  H       1.471368     -6.654614      7.028543
  H      -0.388435     -6.538058      5.332395
  H       0.711000     -5.180143      5.274433
  N      -4.463124     -2.916866      5.062485
  N      -4.937235     -1.667976      5.503944
  H      -5.127671     -1.014157      4.722734
  H      -5.829183     -1.820113      6.068739
  H      -4.219288     -1.194507      6.106785
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071174398657
  N      -3.056245     -3.711644      2.320208
  C      -2.271544     -4.672487      1.529418
  C      -1.979279     -5.933362      2.322110
  N      -3.154789     -6.313687      3.130596
  C      -4.299251     -6.791704      2.340660
  C      -5.537008     -6.646736      3.194659
  N      -5.597737     -5.288342      3.749284
  Mo     -3.845010     -4.322147      4.055361
  N      -2.456141     -5.081624      5.296222
  C      -2.862375     -6.469380      5.549528
  C      -2.785024     -7.247758      4.232792
  H      -3.893002     -6.513940      5.943164
  H      -2.226376     -6.945355      6.311555
  H      -3.461240     -8.115030      4.235335
  H      -1.766891     -7.621168      4.051565
  H      -6.400801     -6.860404      2.556692
  H      -5.539273     -7.415281      3.993430
  H      -4.395212     -6.149567      1.455020
  H      -4.151192     -7.833303      2.004857
  H      -1.300745     -4.240451      1.221460
  H      -2.809689     -4.917545      0.590349
  H      -1.162056     -5.742981      3.029657
  H      -1.674610     -6.758083      1.653350
  C       0.549542      1.838160      2.252744
  C      -0.701609      2.674386      2.515662
  C      -1.430871      2.295477      3.800361
  O      -1.799595      0.886052      3.821736
  C      -2.952869      0.564443      3.166025
  O      -3.723641      1.370331      2.657429
  N      -3.138694     -0.790916      3.194773
  C      -4.109300     -1.452149      2.343617
  C      -3.521096     -2.568063      1.462889
  C      -4.669439     -3.046057      0.510161
  C      -4.539750     -2.539648     -0.934621
  C      -4.163686     -1.058671     -0.969445
  C      -2.812575     -0.800106     -0.256597
  C      -2.364746     -1.982495      0.617587
  C     -11.164114     -0.133996      9.424356
  C     -10.849626     -1.481200      8.776787
  C      -9.428498     -1.519368      8.250791
  O      -9.219056     -2.830300      7.658049
  C      -8.046413     -3.025140      7.024538
  O      -7.177788     -2.141658      6.933376
  N      -7.975683     -4.277323      6.517805
  C      -6.829506     -4.820397      5.812609
  C      -6.940263     -4.839786      4.259570
  C      -8.089794     -5.801812      3.869468
  C      -8.599451     -5.568922      2.442982
  C      -9.306964     -4.198987      2.341056
  C      -8.785091     -3.222041      3.410471
  C      -7.293659     -3.435392      3.683477
  C      -3.745929      3.072983      7.423339
  C      -3.781540      1.647547      6.871200
  C      -2.507867      0.895722      7.202462
  O      -2.617577     -0.435813      6.629391
  C      -1.423565     -1.110716      6.428332
  O      -0.349157     -0.738209      6.864702
  N      -1.660400     -2.202986      5.667176
  C      -0.735292     -3.295634      5.485976
  C      -1.256632     -4.634850      6.048750
  C      -1.626054     -4.477526      7.539880
  C      -0.439472     -4.077301      8.429275
  C       0.847906     -4.877172      8.104539
  C       0.544351     -6.085502      7.222070
  C      -0.073223     -5.652735      5.890164
  H       1.262413      1.922061      3.083744
  H       1.056408      2.167957      1.327238
  H       0.302896      0.775229      2.141799
  H      -1.399623      2.596539      1.673723
  H      -0.438181      3.737746      2.592463
  H      -2.333523      2.903830      3.932880
  H      -0.782146      2.406324      4.675217
  H      -2.377500     -1.341691      3.581577
  H      -4.557627     -0.679614      1.706100
  H      -4.928687     -1.897264      2.931064
  H      -4.724708     -4.142341      0.517592
  H      -5.627729     -2.702548      0.932344
  H      -5.489221     -2.709020     -1.468912
  H      -3.773777     -3.125954     -1.475820
  H      -4.118337     -0.700002     -2.009289
  H      -4.967228     -0.480328     -0.481993
  H      -2.878505      0.114820      0.350002
  H      -2.027300     -0.615652     -1.002458
  H      -1.964041     -2.764897     -0.037651
  H      -1.539421     -1.675928      1.277220
  H     -11.051589      0.693801      8.707214
  H     -10.494238      0.063671     10.274157
  H     -12.199432     -0.116894      9.799338
  H     -11.545813     -1.676498      7.943323
  H     -10.987744     -2.294698      9.509037
  H      -8.693818     -1.377588      9.056640
  H      -9.253204     -0.748527      7.478568
  H      -8.774130     -4.872797      6.704110
  H      -6.662722     -5.853333      6.161893
  H      -5.950784     -4.227878      6.093322
  H      -7.807107     -6.848883      4.051137
  H      -8.925458     -5.603608      4.560763
  H      -9.278997     -6.380326      2.142900
  H      -7.753963     -5.599861      1.736550
  H      -9.149768     -3.776428      1.336759
  H     -10.393532     -4.322670      2.457336
  H      -9.349528     -3.345558      4.347073
  H      -8.954584     -2.182190      3.090528
  H      -6.932348     -2.652298      4.357179
  H      -6.743166     -3.322478      2.738533
  H      -4.667565      3.606659      7.170298
  H      -2.899130      3.642299      7.003378
  H      -3.645633      3.078558      8.517273
  H      -4.650094      1.104354      7.288374
  H      -3.909626      1.669762      5.777126
  H      -2.364319      0.797887      8.291352
  H      -1.617381      1.384477      6.779813
  H      -2.626594     -2.447867      5.424157
  H       0.210198     -3.029873      5.976382
  H      -0.532343     -3.437655      4.410640
  H      -2.439799     -3.742366      7.628224
  H      -2.041732     -5.434725      7.888886
  H      -0.245556     -3.000510      8.326780
  H      -0.728865     -4.237597      9.478628
  H       1.347691     -5.194784      9.035404
  H       1.571565     -4.234834      7.572439
  H      -0.142010     -6.765220      7.749047
  H       1.459823     -6.661401      7.026772
  H      -0.399472     -6.538239      5.332251
  H       0.707978     -5.185841      5.269728
  N      -4.463964     -2.915820      5.062993
  N      -4.937848     -1.663939      5.494060
  H      -5.131672     -1.016444      4.706491
  H      -5.827276     -1.813982      6.065002
  H      -4.216949     -1.186181      6.090464
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070388462536
  N      -3.040763     -3.715006      2.328838
  C      -2.255502     -4.681457      1.536005
  C      -1.976168     -5.945406      2.325053
  N      -3.154557     -6.323865      3.130794
  C      -4.304030     -6.795208      2.339630
  C      -5.540046     -6.640686      3.197241
  N      -5.589158     -5.277524      3.744631
  Mo     -3.835286     -4.326114      4.058574
  N      -2.451236     -5.093586      5.295522
  C      -2.864834     -6.479204      5.549571
  C      -2.791604     -7.258549      4.231650
  H      -3.896585     -6.519242      5.942787
  H      -2.230159     -6.958018      6.312709
  H      -3.472826     -8.117855      4.233242
  H      -1.777986     -7.639837      4.050633
  H      -6.414686     -6.856955      2.560888
  H      -5.540600     -7.401435      4.004903
  H      -4.393176     -6.155658      1.453342
  H      -4.167744     -7.838157      2.005183
  H      -1.276941     -4.261343      1.237630
  H      -2.790303     -4.921546      0.587961
  H      -1.161763     -5.764262      3.036881
  H      -1.671470     -6.766144      1.650559
  C       0.478362      1.884620      2.193205
  C      -0.777940      2.693732      2.477645
  C      -1.462684      2.297782      3.768538
  O      -1.799451      0.886617      3.778852
  C      -2.956744      0.553968      3.137559
  O      -3.744426      1.348975      2.631892
  N      -3.118037     -0.801351      3.171568
  C      -4.089325     -1.458047      2.332972
  C      -3.506080     -2.577536      1.465456
  C      -4.649868     -3.068418      0.522921
  C      -4.522151     -2.561793     -0.917962
  C      -4.159192     -1.079222     -0.961590
  C      -2.811818     -0.812953     -0.260359
  C      -2.357824     -1.994874      0.613112
  C     -11.186871     -0.146116      9.415982
  C     -10.876883     -1.492365      8.760054
  C      -9.453834     -1.539475      8.252620
  O      -9.239281     -2.850736      7.650978
  C      -8.057879     -3.028544      7.022021
  O      -7.180242     -2.155147      6.953915
  N      -7.979557     -4.279343      6.510283
  C      -6.829745     -4.815849      5.803603
  C      -6.930571     -4.817836      4.251709
  C      -8.089704     -5.762572      3.853279
  C      -8.600793     -5.507135      2.439173
  C      -9.292972     -4.133879      2.354601
  C      -8.747824     -3.164646      3.419936
  C      -7.258943     -3.403909      3.679023
  C      -3.717755      3.059684      7.440712
  C      -3.769143      1.638078      6.905232
  C      -2.499450      0.877822      7.231779
  O      -2.611360     -0.454424      6.663132
  C      -1.422393     -1.124593      6.441860
  O      -0.348321     -0.746994      6.887810
  N      -1.649984     -2.215306      5.670361
  C      -0.726540     -3.310113      5.488875
  C      -1.253602     -4.647558      6.052096
  C      -1.626822     -4.486457      7.541343
  C      -0.444875     -4.077309      8.434930
  C       0.847144     -4.867262      8.114676
  C       0.557902     -6.087660      7.235970
  C      -0.070426     -5.665309      5.898300
  H       1.212575      1.984540      3.011307
  H       0.954574      2.220447      1.271113
  H       0.243496      0.813599      2.079404
  H      -1.500343      2.605370      1.642987
  H      -0.529360      3.767721      2.570701
  H      -2.378589      2.889006      3.938361
  H      -0.777827      2.409818      4.634794
  H      -2.344497     -1.345992      3.550665
  H      -4.527136     -0.689977      1.686689
  H      -4.917181     -1.892155      2.923696
  H      -4.680658     -4.171150      0.539483
  H      -5.618390     -2.738606      0.942382
  H      -5.466185     -2.739026     -1.449046
  H      -3.754904     -3.143834     -1.449819
  H      -4.120562     -0.724052     -1.998332
  H      -4.959912     -0.506609     -0.479119
  H      -2.876331      0.103067      0.336679
  H      -2.024695     -0.634392     -1.015214
  H      -1.969780     -2.781981     -0.050510
  H      -1.522858     -1.693440      1.266021
  H     -11.061731      0.680584      8.704623
  H     -10.527948      0.045810     10.275760
  H     -12.217395     -0.120093      9.780512
  H     -11.562154     -1.677806      7.921526
  H     -11.024885     -2.306647      9.479345
  H      -8.724494     -1.403337      9.071567
  H      -9.265568     -0.770638      7.502019
  H      -8.782707     -4.876538      6.686821
  H      -6.674298     -5.847361      6.139934
  H      -5.948401     -4.228927      6.090288
  H      -7.817107     -6.807874      4.017969
  H      -8.921984     -5.572023      4.546752
  H      -9.290213     -6.306594      2.134881
  H      -7.757714     -5.537843      1.729883
  H      -9.140734     -3.706386      1.349832
  H     -10.381348     -4.252798      2.484132
  H      -9.313043     -3.275867      4.365570
  H      -8.894521     -2.119517      3.096389
  H      -6.878498     -2.621623      4.349112
  H      -6.707169     -3.302815      2.725561
  H      -4.637822      3.603102      7.188033
  H      -2.873628      3.613889      7.007651
  H      -3.607330      3.068509      8.532983
  H      -4.636780      1.105539      7.331492
  H      -3.901370      1.662427      5.811642
  H      -2.340279      0.783203      8.313482
  H      -1.622127      1.365657      6.797519
  H      -2.610585     -2.464167      5.438272
  H       0.216918     -3.047691      5.978767
  H      -0.523648     -3.444412      4.413844
  H      -2.445638     -3.755163      7.626054
  H      -2.040001     -5.445887      7.890997
  H      -0.254174     -2.998164      8.339519
  H      -0.741758     -4.243302      9.480153
  H       1.340887     -5.178658      9.041500
  H       1.565499     -4.216388      7.592352
  H      -0.119579     -6.782902      7.768889
  H       1.485373     -6.651382      7.041455
  H      -0.400566     -6.557466      5.346733
  H       0.709360     -5.200233      5.265864
  N      -4.451365     -2.923667      5.079658
  N      -4.924664     -1.675989      5.524619
  H      -5.117270     -1.018068      4.738796
  H      -5.815316     -1.835421      6.100529
  H      -4.200851     -1.205724      6.123535
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071596305487
  N      -3.051274     -3.719143      2.322037
  C      -2.266262     -4.682668      1.533247
  C      -1.981449     -5.946178      2.321642
  N      -3.157458     -6.324614      3.131521
  C      -4.307407     -6.801149      2.344605
  C      -5.543395     -6.648248      3.201632
  N      -5.598883     -5.285378      3.747056
  Mo     -3.844143     -4.327671      4.055840
  N      -2.450813     -5.088214      5.291700
  C      -2.858133     -6.474527      5.550955
  C      -2.786996     -7.256698      4.235312
  H      -3.887752     -6.517461      5.948477
  H      -2.219729     -6.948716      6.312939
  H      -3.466092     -8.121314      4.243009
  H      -1.770224     -7.634016      4.052350
  H      -6.412018     -6.866139      2.566193
  H      -5.544578     -7.408852      4.007245
  H      -4.401350     -6.163335      1.455872
  H      -4.167495     -7.844556      2.012916
  H      -1.295072     -4.256361      1.234937
  H      -2.796077     -4.923310      0.591955
  H      -1.164375     -5.762247      3.029800
  H      -1.678365     -6.768673      1.648832
  C       0.532548      1.846054      2.214448
  C      -0.723734      2.668847      2.490278
  C      -1.430544      2.291781      3.781497
  O      -1.791261      0.883360      3.805808
  C      -2.943775      0.554871      3.159638
  O      -3.722127      1.355898      2.654422
  N      -3.117658     -0.802638      3.185348
  C      -4.094682     -1.458626      2.340443
  C      -3.513487     -2.576461      1.462028
  C      -4.663479     -3.050685      0.511615
  C      -4.538946     -2.534892     -0.926718
  C      -4.158171     -1.052735     -0.953041
  C      -2.799947     -0.805549     -0.252743
  C      -2.358201     -1.995518      0.616676
  C     -11.170092     -0.140549      9.428097
  C     -10.858371     -1.488735      8.777499
  C      -9.437516     -1.528910      8.254283
  O      -9.226354     -2.841163      7.658517
  C      -8.051978     -3.030627      7.023940
  O      -7.179702     -2.151234      6.939644
  N      -7.980365     -4.281711      6.514759
  C      -6.833804     -4.822751      5.808590
  C      -6.940028     -4.831118      4.256615
  C      -8.095945     -5.780035      3.857880
  C      -8.595583     -5.533823      2.431599
  C      -9.292241     -4.158259      2.334459
  C      -8.770352     -3.194856      3.412214
  C      -7.281167     -3.421194      3.691226
  C      -3.757588      3.062990      7.438458
  C      -3.791934      1.636487      6.891601
  C      -2.520346      0.883114      7.226024
  O      -2.625045     -0.447492      6.646476
  C      -1.430406     -1.115858      6.430502
  O      -0.358182     -0.736712      6.868559
  N      -1.660209     -2.208077      5.658502
  C      -0.733601     -3.299834      5.477749
  C      -1.253535     -4.637218      6.045233
  C      -1.625712     -4.474671      7.534394
  C      -0.442829     -4.063601      8.426570
  C       0.849997     -4.850063      8.103152
  C       0.560038     -6.070581      7.227499
  C      -0.068142     -5.651899      5.891536
  H       1.260223      1.942494      3.036363
  H       1.020777      2.174683      1.286562
  H       0.292621      0.778428      2.105741
  H      -1.436859      2.577718      1.657692
  H      -0.466585      3.736550      2.566453
  H      -2.338304      2.892764      3.931602
  H      -0.762163      2.409127      4.646921
  H      -2.347863     -1.354384      3.565679
  H      -4.539604     -0.686171      1.702587
  H      -4.916782     -1.899160      2.929949
  H      -4.710296     -4.148844      0.512075
  H      -5.621928     -2.712913      0.938766
  H      -5.489476     -2.698397     -1.457740
  H      -3.780499     -3.120934     -1.469044
  H      -4.123939     -0.687997     -1.988794
  H      -4.953045     -0.472409     -0.454951
  H      -2.851063      0.111961      0.349431
  H      -2.015025     -0.632221     -1.003986
  H      -1.969569     -2.780376     -0.043178
  H      -1.527091     -1.698815      1.273640
  H     -11.055011      0.685892      8.710874
  H     -10.502954      0.057060     10.281337
  H     -12.200952     -0.118186      9.800570
  H     -11.551768     -1.680332      7.945197
  H     -10.997630     -2.302492      9.505083
  H      -8.702142     -1.388288      9.061968
  H      -9.260802     -0.758529      7.489396
  H      -8.781609     -4.878024      6.699555
  H      -6.674157     -5.856326      6.151090
  H      -5.953131     -4.233480      6.091921
  H      -7.822879     -6.829173      4.035565
  H      -8.933967     -5.578412      4.546162
  H      -9.279740     -6.336762      2.123411
  H      -7.745886     -5.567793      1.730014
  H      -9.124996     -3.729367      1.335118
  H     -10.381109     -4.274590      2.444127
  H      -9.340766     -3.321336      4.344513
  H      -8.930847     -2.152854      3.099223
  H      -6.920785     -2.648404      4.373062
  H      -6.722281     -3.303867      2.753847
  H      -4.680787      3.599233      7.179521
  H      -2.912086      3.628137      7.017456
  H      -3.657730      3.071099      8.533835
  H      -4.659155      1.095195      7.306631
  H      -3.915445      1.660104      5.797766
  H      -2.376976      0.783696      8.311840
  H      -1.632357      1.376336      6.806271
  H      -2.626183     -2.459513      5.427895
  H       0.210105     -3.032306      5.963920
  H      -0.532112     -3.443642      4.403979
  H      -2.443972     -3.744489      7.618037
  H      -2.037836     -5.432763      7.886032
  H      -0.256013     -2.984866      8.329556
  H      -0.734307     -4.230266      9.473454
  H       1.351361     -5.157484      9.031410
  H       1.564559     -4.199632      7.572408
  H      -0.116720     -6.761634      7.761624
  H       1.485438     -6.634842      7.033097
  H      -0.395137     -6.545424      5.342575
  H       0.709200     -5.186407      5.260082
  N      -4.464956     -2.926429      5.073163
  N      -4.936694     -1.671905      5.504780
  H      -5.128021     -1.023332      4.716387
  H      -5.827631     -1.823340      6.074898
  H      -4.215373     -1.196033      6.101572
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071044128912
  N      -3.044892     -3.715782      2.325055
  C      -2.256034     -4.678539      1.541265
  C      -1.974400     -5.941653      2.331433
  N      -3.154739     -6.318183      3.130798
  C      -4.295025     -6.786662      2.334369
  C      -5.535385     -6.636734      3.183580
  N      -5.594834     -5.278009      3.743070
  Mo     -3.839752     -4.321092      4.057240
  N      -2.452702     -5.086736      5.293707
  C      -2.867998     -6.472921      5.548753
  C      -2.797295     -7.253720      4.231553
  H      -3.898588     -6.509995      5.943682
  H      -2.234420     -6.952618      6.310029
  H      -3.481822     -8.110574      4.233427
  H      -1.785806     -7.639929      4.050357
  H      -6.396231     -6.843975      2.540462
  H      -5.543735     -7.408651      3.979999
  H      -4.383179     -6.141050      1.451809
  H      -4.150131     -7.828286      1.995216
  H      -1.285351     -4.249576      1.246821
  H      -2.780339     -4.920308      0.599454
  H      -1.163814     -5.755312      3.044280
  H      -1.666674     -6.765695      1.662672
  C       0.482313      1.872725      2.240562
  C      -0.765670      2.711535      2.528966
  C      -1.477558      2.302109      3.813326
  O      -1.825616      0.887690      3.817548
  C      -2.968259      0.558458      3.159701
  O      -3.752480      1.355555      2.654401
  N      -3.133305     -0.794390      3.185606
  C      -4.096461     -1.457973      2.337204
  C      -3.508638     -2.577316      1.464061
  C      -4.656616     -3.060427      0.518703
  C      -4.526304     -2.563768     -0.925741
  C      -4.149742     -1.086847     -0.975555
  C      -2.801480     -0.822455     -0.261620
  C      -2.353058     -1.999740      0.615719
  C     -11.153026     -0.112285      9.422153
  C     -10.846792     -1.458209      8.771970
  C      -9.427511     -1.503198      8.242026
  O      -9.221700     -2.816849      7.650629
  C      -8.045311     -3.019804      7.019282
  O      -7.171624     -2.140923      6.931401
  N      -7.978121     -4.271213      6.513784
  C      -6.833755     -4.818088      5.807900
  C      -6.938974     -4.832715      4.251586
  C      -8.082914     -5.798912      3.849875
  C      -8.599286     -5.555721      2.429888
  C      -9.316835     -4.194992      2.344325
  C      -8.788155     -3.220515      3.415235
  C      -7.295672     -3.426378      3.673945
  C      -3.721435      3.071713      7.438662
  C      -3.763313      1.646764      6.888674
  C      -2.487411      0.888950      7.209846
  O      -2.602347     -0.438615      6.633952
  C      -1.412534     -1.119166      6.437550
  O      -0.337947     -0.751744      6.880401
  N      -1.654382     -2.207501      5.667843
  C      -0.730598     -3.301536      5.486880
  C      -1.252863     -4.642089      6.048297
  C      -1.623189     -4.487494      7.540569
  C      -0.438986     -4.087376      8.432990
  C       0.849392     -4.883905      8.101087
  C       0.545660     -6.091623      7.219842
  C      -0.068943     -5.658943      5.889835
  H       1.207038      1.946425      3.061485
  H       0.982172      2.208283      1.320126
  H       0.224718      0.811673      2.117482
  H      -1.474560      2.655257      1.684898
  H      -0.500703      3.781331      2.634987
  H      -2.384810      2.902018      3.964964
  H      -0.821412      2.402852      4.686006
  H      -2.373162     -1.334694      3.577625
  H      -4.538566     -0.687568      1.693490
  H      -4.921534     -1.901337      2.921200
  H      -4.708115     -4.156282      0.534596
  H      -5.616447     -2.716775      0.938070
  H      -5.474645     -2.735656     -1.455119
  H      -3.761281     -3.153596     -1.461873
  H      -4.098907     -0.741940     -2.018156
  H      -4.955007     -0.503807     -0.499024
  H      -2.868899      0.097861      0.342438
  H      -2.014631     -0.642650     -1.004975
  H      -1.954265     -2.787799     -0.038006
  H      -1.526607     -1.691953      1.273430
  H     -11.041824      0.716613      8.704798
  H     -10.478417      0.080353     10.267062
  H     -12.187955     -0.094824      9.803924
  H     -11.547797     -1.650709      7.940487
  H     -10.984072     -2.272722      9.506060
  H      -8.692484     -1.363931      9.046287
  H      -9.250227     -0.734478      7.469654
  H      -8.783228     -4.861191      6.694694
  H      -6.674542     -5.854345      6.155199
  H      -5.952486     -4.231695      6.094819
  H      -7.792045     -6.842169      4.017534
  H      -8.917016     -5.618993      4.542306
  H      -9.273875     -6.368998      2.121937
  H      -7.756391     -5.570730      1.724143
  H      -9.173983     -3.763637      1.342291
  H     -10.400467     -4.332960      2.469832
  H      -9.342921     -3.352602      4.354491
  H      -8.961082     -2.180016      3.103477
  H      -6.926079     -2.633673      4.344744
  H      -6.757137     -3.315070      2.716452
  H      -4.649613      3.605279      7.205467
  H      -2.889096      3.641496      7.000705
  H      -3.595152      3.075361      8.529566
  H      -4.628715      1.107197      7.314032
  H      -3.899393      1.671215      5.792334
  H      -2.332123      0.786900      8.295482
  H      -1.604481      1.377479      6.779430
  H      -2.622244     -2.455805      5.435937
  H       0.216221     -3.036068      5.978092
  H      -0.529509     -3.439622      4.408564
  H      -2.437697     -3.753720      7.630715
  H      -2.038178     -5.446162      7.887294
  H      -0.247228     -3.005976      8.337793
  H      -0.730415     -4.256393      9.484464
  H       1.352855     -5.200291      9.029446
  H       1.569283     -4.240806      7.565531
  H      -0.141128     -6.768083      7.745108
  H       1.458761     -6.669068      7.024945
  H      -0.391500     -6.543175      5.331678
  H       0.710855     -5.190680      5.273059
  N      -4.456415     -2.920089      5.074558
  N      -4.925570     -1.661386      5.494721
  H      -5.116167     -1.020602      4.700636
  H      -5.814760     -1.806358      6.067420
  H      -4.202864     -1.182105      6.088194
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071716344505
  N      -3.048585     -3.722874      2.322060
  C      -2.262626     -4.687053      1.536116
  C      -1.979543     -5.950368      2.325862
  N      -3.157256     -6.326511      3.132460
  C      -4.304366     -6.800060      2.342621
  C      -5.542998     -6.646359      3.196651
  N      -5.597879     -5.285011      3.745316
  Mo     -3.842439     -4.328061      4.055809
  N      -2.450954     -5.089718      5.291455
  C      -2.860110     -6.475616      5.551004
  C      -2.792659     -7.258937      4.235743
  H      -3.889068     -6.516153      5.950635
  H      -2.221200     -6.950787      6.311678
  H      -3.476370     -8.118185      4.243092
  H      -1.779432     -7.642990      4.052751
  H      -6.410492     -6.860730      2.558672
  H      -5.547794     -7.409655      4.001227
  H      -4.395272     -6.160390      1.454647
  H      -4.163443     -7.843413      2.009744
  H      -1.290908     -4.260161      1.237928
  H      -2.792164     -4.928451      0.594631
  H      -1.163859     -5.766111      3.035032
  H      -1.676217     -6.774183      1.654850
  C       0.509240      1.874229      2.234285
  C      -0.751116      2.693042      2.501977
  C      -1.465430      2.301889      3.786744
  O      -1.813311      0.889578      3.804499
  C      -2.961610      0.555019      3.150777
  O      -3.743239      1.351793      2.642786
  N      -3.131152     -0.801636      3.177826
  C      -4.099357     -1.466025      2.332632
  C      -3.510022     -2.582883      1.459405
  C      -4.652603     -3.064434      0.506865
  C      -4.520541     -2.553456     -0.934575
  C      -4.145954     -1.070658     -0.969699
  C      -2.797124     -0.812822     -0.255197
  C      -2.352970     -1.999641      0.617318
  C     -11.147291     -0.121005      9.426143
  C     -10.842179     -1.469063      8.774617
  C      -9.423238     -1.516338      8.248785
  O      -9.218767     -2.829803      7.654982
  C      -8.045760     -3.024988      7.020974
  O      -7.170710     -2.148917      6.935108
  N      -7.979099     -4.277528      6.514289
  C      -6.834632     -4.823612      5.808804
  C      -6.939444     -4.831234      4.255860
  C      -8.094770     -5.781702      3.856584
  C      -8.600160     -5.533507      2.433547
  C      -9.297881     -4.159922      2.341522
  C      -8.770470     -3.195725      3.417723
  C      -7.280937     -3.420417      3.689639
  C      -3.755878      3.059724      7.455609
  C      -3.790076      1.634211      6.901258
  C      -2.511659      0.883506      7.220950
  O      -2.619602     -0.444905      6.639588
  C      -1.426357     -1.117498      6.432253
  O      -0.353206     -0.741240      6.872740
  N      -1.660202     -2.209314      5.662670
  C      -0.733680     -3.300906      5.479748
  C      -1.253351     -4.639604      6.045360
  C      -1.625673     -4.481307      7.535945
  C      -0.441776     -4.074755      8.427386
  C       0.849456     -4.867478      8.103428
  C       0.556130     -6.081294      7.222081
  C      -0.066943     -5.653399      5.888878
  H       1.228184      1.969659      3.060843
  H       1.006733      2.207168      1.312338
  H       0.271489      0.807817      2.121974
  H      -1.455657      2.607268      1.660363
  H      -0.500279      3.763029      2.587091
  H      -2.377229      2.896444      3.929788
  H      -0.808337      2.418724      4.659133
  H      -2.366467     -1.347187      3.568908
  H      -4.546009     -0.698205      1.690931
  H      -4.920659     -1.909677      2.921012
  H      -4.697235     -4.164082      0.514232
  H      -5.615306     -2.728263      0.926893
  H      -5.466584     -2.722602     -1.469753
  H      -3.755517     -3.139489     -1.472257
  H      -4.098757     -0.713651     -2.009801
  H      -4.949330     -0.490195     -0.487101
  H      -2.861915      0.104239      0.349254
  H      -2.007139     -0.631288     -0.998157
  H      -1.956812     -2.784982     -0.040289
  H      -1.524960     -1.697739      1.278682
  H     -11.031281      0.705758      8.710913
  H     -10.476406      0.071911     10.275439
  H     -12.178976     -0.097084      9.802645
  H     -11.538244     -1.658520      7.942405
  H     -10.983837     -2.281668      9.503658
  H      -8.687418     -1.377063      9.055492
  H      -9.244639     -0.747974      7.480867
  H      -8.782086     -4.869605      6.697459
  H      -6.679614     -5.858654      6.151034
  H      -5.952594     -4.239083      6.096017
  H      -7.819706     -6.829925      4.029496
  H      -8.929986     -5.585392      4.547406
  H      -9.284827     -6.337296      2.126323
  H      -7.753439     -5.564151      1.729201
  H      -9.136150     -3.730001      1.341481
  H     -10.385760     -4.278979      2.456035
  H      -9.336638     -3.323185      4.352571
  H      -8.931229     -2.152993      3.106069
  H      -6.916338     -2.643906      4.370184
  H      -6.727241     -3.303922      2.746433
  H      -4.684262      3.592961      7.213433
  H      -2.919135      3.630362      7.026808
  H      -3.641139      3.064155      8.549155
  H      -4.651100      1.088978      7.323054
  H      -3.925612      1.659560      5.808406
  H      -2.358550      0.781592      8.307022
  H      -1.628200      1.378489      6.793816
  H      -2.627321     -2.461940      5.436418
  H       0.212178     -3.033921      5.966315
  H      -0.534228     -3.442167      4.403837
  H      -2.443758     -3.749806      7.623451
  H      -2.038217     -5.441036      7.885258
  H      -0.251567     -2.996697      8.328624
  H      -0.733671     -4.238808      9.474585
  H       1.347316     -5.182330      9.031939
  H       1.569133     -4.219237      7.575476
  H      -0.124697     -6.769894      7.751108
  H       1.478718     -6.649325      7.026438
  H      -0.390770     -6.541524      5.333200
  H       0.711591     -5.184015      5.264984
  N      -4.463002     -2.927736      5.074350
  N      -4.934674     -1.667737      5.491665
  H      -5.127148     -1.028561      4.696524
  H      -5.823697     -1.814138      6.064367
  H      -4.213523     -1.185482      6.083806
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071781438020
  N      -3.069296     -3.769411      2.293382
  C      -2.292323     -4.749325      1.517730
  C      -2.001461     -5.997227      2.328864
  N      -3.168128     -6.355448      3.159995
  C      -4.326889     -6.845093      2.397236
  C      -5.554392     -6.671093      3.263009
  N      -5.601343     -5.298631      3.785039
  Mo     -3.840095     -4.336846      4.050394
  N      -2.426632     -5.070007      5.275857
  C      -2.827758     -6.450433      5.575236
  C      -2.785088     -7.263738      4.277654
  H      -3.848524     -6.482556      5.995472
  H      -2.173930     -6.907617      6.334106
  H      -3.469093     -8.122671      4.317326
  H      -1.774857     -7.652848      4.085638
  H      -6.428530     -6.896064      2.638859
  H      -5.552370     -7.418214      4.082144
  H      -4.429030     -6.224862      1.496953
  H      -4.191766     -7.895517      2.084984
  H      -1.323713     -4.329377      1.201544
  H      -2.831245     -5.008151      0.586862
  H      -1.176038     -5.800067      3.023323
  H      -1.707904     -6.834865      1.670679
  C       0.479905      1.844511      2.278753
  C      -0.782726      2.652124      2.573971
  C      -1.497598      2.220807      3.845578
  O      -1.844507      0.808535      3.819800
  C      -2.986408      0.490487      3.148773
  O      -3.762787      1.298819      2.652361
  N      -3.158533     -0.865439      3.150918
  C      -4.120755     -1.516960      2.287807
  C      -3.527772     -2.636275      1.419726
  C      -4.666376     -3.119636      0.461517
  C      -4.523668     -2.616536     -0.980827
  C      -4.146768     -1.134661     -1.018488
  C      -2.801332     -0.875068     -0.297157
  C      -2.364501     -2.058508      0.582265
  C     -11.176643      0.055070      9.254939
  C     -10.886845     -1.313750      8.639974
  C      -9.456355     -1.401777      8.149585
  O      -9.262068     -2.731715      7.589665
  C      -8.075975     -2.959603      6.990692
  O      -7.184830     -2.098471      6.913051
  N      -8.016908     -4.220976      6.505191
  C      -6.865395     -4.794007      5.831977
  C      -6.944107     -4.825966      4.277611
  C      -8.101022     -5.775029      3.879291
  C      -8.586390     -5.548154      2.445265
  C      -9.274847     -4.172010      2.321593
  C      -8.755033     -3.193638      3.388563
  C      -7.270318     -3.423116      3.683545
  C      -3.839868      2.924522      7.854294
  C      -3.846672      1.523516      7.241846
  C      -2.505003      0.838569      7.409270
  O      -2.605689     -0.472081      6.791070
  C      -1.413568     -1.086808      6.447578
  O      -0.316310     -0.688418      6.798852
  N      -1.690916     -2.167777      5.679565
  C      -0.760343     -3.238106      5.404033
  C      -1.214395     -4.593723      5.986379
  C      -1.527353     -4.448716      7.491552
  C      -0.318269     -4.011879      8.333818
  C       0.978577     -4.767535      7.951823
  C       0.680295     -5.988118      7.081434
  C      -0.010121     -5.576082      5.776968
  H       1.199907      1.913911      3.107880
  H       0.976258      2.208790      1.368008
  H       0.243868      0.781310      2.130573
  H      -1.487529      2.590904      1.730984
  H      -0.533863      3.719424      2.692204
  H      -2.410568      2.809736      4.006622
  H      -0.841371      2.311456      4.721595
  H      -2.399847     -1.419295      3.543292
  H      -4.556070     -0.743200      1.644391
  H      -4.951422     -1.959682      2.862844
  H      -4.713643     -4.217498      0.472329
  H      -5.630714     -2.779370      0.873572
  H      -5.466324     -2.787381     -1.522917
  H      -3.755389     -3.205553     -1.509304
  H      -4.093968     -0.782303     -2.058742
  H      -4.952793     -0.551571     -0.542317
  H      -2.868631      0.043634      0.303913
  H      -2.006285     -0.696847     -1.035736
  H      -1.965655     -2.846297     -0.069354
  H      -1.540847     -1.755066      1.246506
  H     -11.026000      0.863709      8.524109
  H     -10.520435      0.252228     10.115576
  H     -12.215670      0.110494      9.606702
  H     -11.567768     -1.505629      7.795593
  H     -11.063355     -2.107800      9.382840
  H      -8.736928     -1.258490      8.970004
  H      -9.243851     -0.654771      7.369305
  H      -8.834153     -4.798157      6.677398
  H      -6.731519     -5.825915      6.193660
  H      -5.981359     -4.217061      6.127184
  H      -7.835318     -6.822447      4.073852
  H      -8.943857     -5.561008      4.556017
  H      -9.271884     -6.352917      2.142633
  H      -7.730862     -5.595830      1.752500
  H      -9.098401     -3.759713      1.316819
  H     -10.364682     -4.282391      2.424515
  H      -9.333475     -3.302253      4.317965
  H      -8.905717     -2.155268      3.058031
  H      -6.910080     -2.638392      4.355754
  H      -6.704126     -3.325364      2.746375
  H      -4.815656      3.410783      7.724777
  H      -3.080919      3.561192      7.375769
  H      -3.620708      2.891136      8.931544
  H      -4.631057      0.908547      7.715527
  H      -4.086423      1.584017      6.167892
  H      -2.241953      0.708089      8.470359
  H      -1.694533      1.395906      6.919287
  H      -2.673253     -2.435566      5.553014
  H       0.212227     -2.959503      5.826211
  H      -0.634003     -3.359581      4.314101
  H      -2.359893     -3.740470      7.615618
  H      -1.898401     -5.419316      7.854397
  H      -0.162220     -2.928257      8.230950
  H      -0.560331     -4.186726      9.392788
  H       1.525889     -5.068972      8.856809
  H       1.655394     -4.098938      7.394121
  H       0.041981     -6.695073      7.637533
  H       1.608104     -6.530697      6.845413
  H      -0.334234     -6.472453      5.233459
  H       0.728684     -5.085681      5.121452
  N      -4.436368     -2.911590      5.048078
  N      -4.898688     -1.639437      5.445287
  H      -5.104214     -1.019725      4.638186
  H      -5.778459     -1.771073      6.035803
  H      -4.168549     -1.139902      6.013089
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070849535934
  N      -3.097164     -3.760306      2.327884
  C      -2.314875     -4.720848      1.531617
  C      -2.005167     -5.979008      2.320061
  N      -3.160241     -6.365615      3.154611
  C      -4.317391     -6.862779      2.394768
  C      -5.541237     -6.715183      3.270326
  N      -5.602369     -5.347650      3.804435
  Mo     -3.853263     -4.367533      4.077947
  N      -2.417434     -5.095745      5.276496
  C      -2.792526     -6.486085      5.564571
  C      -2.754874     -7.282962      4.256590
  H      -3.806901     -6.538618      5.997556
  H      -2.121894     -6.942647      6.309292
  H      -3.428098     -8.150201      4.293230
  H      -1.742488     -7.658096      4.048874
  H      -6.414900     -6.944924      2.647095
  H      -5.525893     -7.470421      4.081925
  H      -4.433849     -6.233881      1.502612
  H      -4.170353     -7.907627      2.069386
  H      -1.351919     -4.286582      1.217929
  H      -2.855641     -4.969492      0.598654
  H      -1.177338     -5.783759      3.011896
  H      -1.705978     -6.801892      1.645876
  C       0.487482      1.834066      2.305910
  C      -0.767937      2.641472      2.632346
  C      -1.457893      2.201595      3.913685
  O      -1.815471      0.792522      3.880600
  C      -2.973444      0.490868      3.230974
  O      -3.753289      1.309624      2.757623
  N      -3.151839     -0.863101      3.219225
  C      -4.131993     -1.497684      2.364262
  C      -3.559592     -2.611793      1.476516
  C      -4.711481     -3.075880      0.524606
  C      -4.577245     -2.559079     -0.912640
  C      -4.194428     -1.079575     -0.936992
  C      -2.842162     -0.834044     -0.225041
  C      -2.402158     -2.030728      0.633732
  C     -11.118941      0.228952      9.085282
  C     -10.847539     -1.169569      8.531306
  C      -9.430619     -1.283261      8.007628
  O      -9.247109     -2.640460      7.511128
  C      -8.065645     -2.904202      6.914540
  O      -7.165282     -2.057171      6.796618
  N      -8.019210     -4.186942      6.485900
  C      -6.873374     -4.796689      5.835367
  C      -6.951380     -4.878827      4.283187
  C      -8.099766     -5.849203      3.911286
  C      -8.587007     -5.667484      2.472277
  C      -9.289137     -4.302976      2.311063
  C      -8.776955     -3.288886      3.348833
  C      -7.290143     -3.496181      3.648675
  C      -3.860198      2.895546      7.896348
  C      -3.879123      1.501248      7.273511
  C      -2.533016      0.816983      7.407940
  O      -2.637969     -0.491553      6.786235
  C      -1.446938     -1.093458      6.417108
  O      -0.346422     -0.670344      6.727838
  N      -1.729180     -2.184021      5.664454
  C      -0.785633     -3.239616      5.369369
  C      -1.199544     -4.603987      5.963913
  C      -1.479365     -4.466133      7.476284
  C      -0.258426     -4.009093      8.290481
  C       1.041538     -4.740526      7.875061
  C       0.743249     -5.966818      7.012303
  C       0.013825     -5.567761      5.725105
  H       1.225054      1.896299      3.120983
  H       0.965848      2.204759      1.390020
  H       0.246667      0.771613      2.153014
  H      -1.490628      2.588928      1.802325
  H      -0.514080      3.708445      2.756556
  H      -2.363660      2.795575      4.101968
  H      -0.780072      2.278292      4.776063
  H      -2.391064     -1.426049      3.593818
  H      -4.569504     -0.713594      1.734569
  H      -4.959004     -1.939870      2.945457
  H      -4.765597     -4.172964      0.524211
  H      -5.670299     -2.733629      0.948563
  H      -5.524263     -2.720044     -1.449644
  H      -3.815435     -3.145506     -1.451757
  H      -4.149589     -0.716116     -1.972542
  H      -4.993798     -0.499498     -0.447627
  H      -2.901278      0.075956      0.389011
  H      -2.052431     -0.648552     -0.968594
  H      -2.015654     -2.812075     -0.033194
  H      -1.569569     -1.741204      1.292184
  H     -10.988681      0.999838      8.310468
  H     -10.438193      0.467866      9.916093
  H     -12.147005      0.304643      9.463257
  H     -11.551827     -1.401484      7.716657
  H     -11.003367     -1.925863      9.317077
  H      -8.689606     -1.097424      8.800223
  H      -9.241575     -0.576762      7.186855
  H      -8.843273     -4.748341      6.680613
  H      -6.749360     -5.816335      6.232924
  H      -5.984433     -4.217691      6.111549
  H      -7.825052     -6.887566      4.135222
  H      -8.944702     -5.624646      4.581096
  H      -9.264481     -6.487078      2.192381
  H      -7.730981     -5.725499      1.781201
  H      -9.118803     -3.917682      1.294468
  H     -10.377705     -4.422143      2.419447
  H      -9.353689     -3.375648      4.282302
  H      -8.936561     -2.261433      2.988220
  H      -6.935994     -2.687935      4.297681
  H      -6.725405     -3.421370      2.707353
  H      -4.838909      3.382929      7.794077
  H      -3.113024      3.536726      7.406317
  H      -3.615710      2.851365      8.967612
  H      -4.652412      0.881553      7.759249
  H      -4.141020      1.571473      6.204160
  H      -2.246841      0.681584      8.461495
  H      -1.736446      1.380157      6.905223
  H      -2.711178     -2.467868      5.585224
  H       0.190802     -2.941061      5.768104
  H      -0.680516     -3.361385      4.276406
  H      -2.320783     -3.773477      7.621854
  H      -1.824035     -5.443153      7.846165
  H      -0.123899     -2.921984      8.187011
  H      -0.472132     -4.190692      9.355254
  H       1.616969     -5.031815      8.765169
  H       1.691112     -4.059329      7.301276
  H       0.131538     -6.684550      7.583949
  H       1.674049     -6.493238      6.753683
  H      -0.311041     -6.470333      5.191157
  H       0.728255     -5.067254      5.050043
  N      -4.467331     -2.975374      5.110011
  N      -4.957472     -1.721663      5.534710
  H      -5.174779     -1.089103      4.740152
  H      -5.834735     -1.886245      6.118301
  H      -4.241367     -1.218257      6.116787
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070794467390
  N      -3.067054     -3.740301      2.360959
  C      -2.275166     -4.704508      1.578358
  C      -2.000093     -5.971829      2.364008
  N      -3.181308     -6.351024      3.164249
  C      -4.324439     -6.823790      2.367126
  C      -5.568718     -6.671737      3.212074
  N      -5.627538     -5.311927      3.766953
  Mo     -3.874280     -4.352950      4.087086
  N      -2.474460     -5.103087      5.311074
  C      -2.865977     -6.492003      5.582853
  C      -2.814366     -7.281797      4.269679
  H      -3.888394     -6.536880      5.997129
  H      -2.213437     -6.959822      6.337380
  H      -3.501656     -8.138930      4.286995
  H      -1.803562     -7.671647      4.080815
  H      -6.429259     -6.883606      2.564605
  H      -5.581509     -7.438246      4.012896
  H      -4.408462     -6.182398      1.479780
  H      -4.182818     -7.866498      2.032919
  H      -1.299290     -4.279360      1.293478
  H      -2.794027     -4.939831      0.629355
  H      -1.188209     -5.792698      3.078747
  H      -1.693435     -6.792476      1.690446
  C       0.625965      1.792958      2.236394
  C      -0.626709      2.624146      2.507478
  C      -1.336255      2.255607      3.799746
  O      -1.720214      0.853452      3.827103
  C      -2.881585      0.546249      3.184787
  O      -3.644040      1.359950      2.676199
  N      -3.077460     -0.806151      3.208791
  C      -4.060700     -1.449495      2.362175
  C      -3.496135     -2.586626      1.498028
  C      -4.641780     -3.041423      0.533745
  C      -4.477849     -2.543167     -0.906760
  C      -4.073348     -1.068979     -0.939425
  C      -2.728296     -0.835869     -0.209964
  C      -2.318320     -2.031554      0.666140
  C     -11.116728     -0.170568      9.544255
  C     -10.869492     -1.499664      8.829908
  C      -9.447235     -1.583752      8.315661
  O      -9.284758     -2.876412      7.662919
  C      -8.095815     -3.098973      7.064643
  O      -7.168560     -2.273480      7.077532
  N      -8.068902     -4.325518      6.493931
  C      -6.922338     -4.894416      5.807367
  C      -6.976265     -4.849504      4.252389
  C      -8.138007     -5.764274      3.791730
  C      -8.595071     -5.465424      2.362073
  C      -9.265150     -4.076499      2.290751
  C      -8.752166     -3.154006      3.409679
  C      -7.275619     -3.416458      3.719301
  C      -3.852533      3.089744      7.399259
  C      -3.908888      1.666220      6.848795
  C      -2.621998      0.914715      7.130992
  O      -2.736216     -0.422056      6.568966
  C      -1.538140     -1.077737      6.331469
  O      -0.451942     -0.642866      6.674200
  N      -1.785396     -2.203415      5.615710
  C      -0.828783     -3.269817      5.409679
  C      -1.270252     -4.617430      6.022676
  C      -1.589181     -4.449442      7.524266
  C      -0.384793     -3.990980      8.362668
  C       0.917681     -4.741790      7.994595
  C       0.628837     -5.982019      7.147812
  C      -0.064577     -5.601130      5.834490
  H       1.354805      1.890096      3.056587
  H       1.117283      2.115415      1.309205
  H       0.380366      0.725846      2.132465
  H      -1.340631      2.536205      1.673732
  H      -0.363615      3.692561      2.581919
  H      -2.233837      2.871951      3.952550
  H      -0.662896      2.361731      4.662447
  H      -2.327762     -1.369742      3.607409
  H      -4.482825     -0.673200      1.712868
  H      -4.898694     -1.867598      2.945757
  H      -4.714376     -4.137941      0.544341
  H      -5.600577     -2.677899      0.939623
  H      -5.418637     -2.696419     -1.457258
  H      -3.716725     -3.146801     -1.426677
  H      -4.009418     -0.715757     -1.977567
  H      -4.871205     -0.472890     -0.466747
  H      -2.784473      0.080175      0.394316
  H      -1.924636     -0.667742     -0.943208
  H      -1.935244     -2.824757      0.011767
  H      -1.490408     -1.748725      1.333482
  H     -10.956412      0.683397      8.868930
  H     -10.443625     -0.049027     10.406631
  H     -12.147543     -0.113537      9.915248
  H     -11.565516     -1.614115      7.984591
  H     -11.055224     -2.340370      9.516194
  H      -8.714900     -1.510665      9.134732
  H      -9.230565     -0.788912      7.588706
  H      -8.909077     -4.884559      6.611412
  H      -6.825509     -5.946360      6.116928
  H      -6.026128     -4.361331      6.146463
  H      -7.889524     -6.822577      3.943326
  H      -8.990393     -5.570157      4.462528
  H      -9.284242     -6.246631      2.010819
  H      -7.727834     -5.491347      1.682610
  H      -9.067110     -3.621058      1.308730
  H     -10.358028     -4.178127      2.371220
  H      -9.347986     -3.297229      4.324001
  H      -8.884064     -2.099440      3.124001
  H      -6.917320     -2.668427      4.433316
  H      -6.691247     -3.284369      2.797921
  H      -4.786874      3.628564      7.190650
  H      -3.028384      3.657415      6.942841
  H      -3.699070      3.090218      8.488478
  H      -4.756391      1.123347      7.299688
  H      -4.077162      1.692013      5.758666
  H      -2.433491      0.823212      8.210791
  H      -1.755421      1.409740      6.674419
  H      -2.764531     -2.485513      5.500996
  H       0.127526     -2.957324      5.843978
  H      -0.669475     -3.428899      4.328280
  H      -2.426617     -3.745980      7.636222
  H      -1.953685     -5.415943      7.902312
  H      -0.235604     -2.907800      8.245386
  H      -0.628357     -4.152239      9.423541
  H       1.467024     -5.021846      8.903972
  H       1.588167     -4.076718      7.426135
  H      -0.004783     -6.683169      7.718040
  H       1.560903     -6.522681      6.923301
  H      -0.390813     -6.511296      5.313024
  H       0.672711     -5.125249      5.164945
  N      -4.496139     -2.962076      5.113816
  N      -4.982261     -1.705760      5.532969
  H      -5.156215     -1.061546      4.737431
  H      -5.887131     -1.860792      6.074444
  H      -4.284219     -1.222951      6.150585
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.069094102539
  N      -3.030827     -3.780967      2.331850
  C      -2.228533     -4.762285      1.583915
  C      -1.972364     -6.014300      2.400522
  N      -3.171162     -6.368317      3.188089
  C      -4.306692     -6.844357      2.381803
  C      -5.561386     -6.666075      3.206465
  N      -5.614622     -5.296910      3.737141
  Mo     -3.857030     -4.347647      4.062668
  N      -2.482577     -5.093544      5.324832
  C      -2.900079     -6.469433      5.614332
  C      -2.835202     -7.283241      4.316343
  H      -3.929505     -6.492520      6.013278
  H      -2.265544     -6.931898      6.387380
  H      -3.534279     -8.130992      4.336691
  H      -1.826458     -7.689454      4.152284
  H      -6.415725     -6.881812      2.552227
  H      -5.591168     -7.418157      4.020193
  H      -4.371915     -6.217828      1.481728
  H      -4.170024     -7.894212      2.068536
  H      -1.248736     -4.344997      1.301698
  H      -2.735823     -5.018909      0.634784
  H      -1.170192     -5.825882      3.123867
  H      -1.661629     -6.850902      1.748935
  C       0.216505      2.088074      2.347183
  C      -1.113394      2.811044      2.548729
  C      -1.861632      2.377456      3.799362
  O      -2.121125      0.947007      3.806003
  C      -3.205773      0.535648      3.092392
  O      -4.005315      1.277580      2.532896
  N      -3.290704     -0.828720      3.127750
  C      -4.172408     -1.561816      2.245658
  C      -3.489581     -2.670354      1.428786
  C      -4.569770     -3.213180      0.435277
  C      -4.390325     -2.729485     -1.008874
  C      -4.074410     -1.232440     -1.056391
  C      -2.770058     -0.905032     -0.287517
  C      -2.318978     -2.057491      0.626475
  C     -11.024600     -0.093037      9.527941
  C     -10.798641     -1.418523      8.800502
  C      -9.377697     -1.522067      8.286539
  O      -9.241757     -2.809955      7.620561
  C      -8.059221     -3.050670      7.020200
  O      -7.118285     -2.240306      7.033444
  N      -8.054233     -4.272107      6.441683
  C      -6.915340     -4.854836      5.756532
  C      -6.961257     -4.816459      4.201419
  C      -8.125731     -5.723850      3.734946
  C      -8.557034     -5.433292      2.294343
  C      -9.210412     -4.036849      2.197352
  C      -8.708785     -3.110773      3.317124
  C      -7.240384     -3.385617      3.653676
  C      -3.458202      3.118014      7.620894
  C      -3.540675      1.715399      7.016539
  C      -2.292266      0.909988      7.314469
  O      -2.459294     -0.398514      6.704715
  C      -1.299661     -1.114582      6.454431
  O      -0.194625     -0.771488      6.836433
  N      -1.615567     -2.198994      5.701288
  C      -0.736786     -3.319966      5.474014
  C      -1.269778     -4.645380      6.054971
  C      -1.610851     -4.472978      7.550947
  C      -0.404608     -4.072697      8.416091
  C       0.871358     -4.877569      8.069716
  C       0.544673     -6.098971      7.210321
  C      -0.105359     -5.680961      5.886262
  H       0.886781      2.239523      3.206954
  H       0.731005      2.455345      1.447330
  H       0.065162      1.006077      2.228941
  H      -1.768097      2.667251      1.677163
  H      -0.945466      3.895582      2.636100
  H      -2.815952      2.911741      3.897377
  H      -1.254296      2.537804      4.700116
  H      -2.524752     -1.324334      3.583033
  H      -4.620548     -0.831211      1.562381
  H      -5.004324     -2.032473      2.797311
  H      -4.575573     -4.312771      0.464243
  H      -5.561211     -2.902298      0.803761
  H      -5.302792     -2.950026     -1.584589
  H      -3.577437     -3.294418     -1.494486
  H      -3.997797     -0.892929     -2.099912
  H      -4.922033     -0.677339     -0.619579
  H      -2.900796      0.017577      0.296735
  H      -1.954451     -0.701492     -0.996595
  H      -1.864376     -2.836932      0.002817
  H      -1.534328     -1.710339      1.316383
  H     -10.848875      0.764639      8.862123
  H     -10.351217      0.008085     10.392294
  H     -12.055481     -0.022829      9.897643
  H     -11.495160     -1.512354      7.953295
  H     -11.000050     -2.262583      9.477804
  H      -8.644982     -1.471950      9.106337
  H      -9.145214     -0.723074      7.565946
  H      -8.901302     -4.818853      6.558638
  H      -6.831295     -5.907178      6.069450
  H      -6.013678     -4.331161      6.096226
  H      -7.889658     -6.784036      3.900083
  H      -8.985561     -5.513823      4.392630
  H      -9.248648     -6.210378      1.938849
  H      -7.678812     -5.475765      1.629594
  H      -8.988692     -3.592749      1.214899
  H     -10.305494     -4.124704      2.258492
  H      -9.321353     -3.240716      4.221102
  H      -8.826113     -2.058166      3.020974
  H      -6.886509     -2.637046      4.366535
  H      -6.640646     -3.266227      2.742207
  H      -4.366787      3.693750      7.398793
  H      -2.600150      3.674227      7.214490
  H      -3.344658      3.076857      8.714495
  H      -4.420191      1.182554      7.415202
  H      -3.668579      1.783083      5.924112
  H      -2.140665      0.776195      8.396867
  H      -1.390731      1.380915      6.896038
  H      -2.612044     -2.413694      5.563586
  H       0.233134     -3.081602      5.925573
  H      -0.577567     -3.465419      4.391965
  H      -2.419006     -3.733147      7.651152
  H      -2.025509     -5.425495      7.915202
  H      -0.206466     -2.997118      8.308938
  H      -0.675897     -4.229127      9.469744
  H       1.390082     -5.185765      8.988647
  H       1.581974     -4.239867      7.517629
  H      -0.131178     -6.773848      7.764298
  H       1.456276     -6.679851      7.000725
  H      -0.461456     -6.572907      5.354562
  H       0.665142     -5.235683      5.233596
  N      -4.482738     -2.919488      5.035506
  N      -4.960966     -1.643896      5.404754
  H      -5.115126     -1.025627      4.585769
  H      -5.877063     -1.769713      5.937508
  H      -4.268862     -1.144221      6.016948
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071255180315
  N      -3.078387     -3.778858      2.323029
  C      -2.305497     -4.757246      1.540768
  C      -2.012422     -6.010034      2.343668
  N      -3.173511     -6.370974      3.181693
  C      -4.335988     -6.860958      2.427545
  C      -5.556658     -6.686841      3.301925
  N      -5.602735     -5.312421      3.818732
  Mo     -3.838076     -4.351748      4.082732
  N      -2.407619     -5.089654      5.285069
  C      -2.800372     -6.469284      5.591214
  C      -2.783884     -7.282646      4.292935
  H      -3.811846     -6.500814      6.033172
  H      -2.130159     -6.926620      6.335857
  H      -3.475964     -8.134162      4.342639
  H      -1.781096     -7.682962      4.085945
  H      -6.433284     -6.914272      2.681633
  H      -5.550600     -7.432033      4.122940
  H      -4.444317     -6.240924      1.527626
  H      -4.202797     -7.911603      2.114837
  H      -1.337389     -4.337067      1.222584
  H      -2.848379     -5.011231      0.610770
  H      -1.181360     -5.818678      3.032613
  H      -1.725335     -6.844727      1.678935
  C       0.345785      1.998898      2.331225
  C      -0.949557      2.756325      2.615240
  C      -1.661451      2.291440      3.876374
  O      -1.957620      0.868779      3.837056
  C      -3.078494      0.511775      3.151463
  O      -3.878002      1.292986      2.647667
  N      -3.210084     -0.848493      3.164757
  C      -4.155576     -1.532482      2.311615
  C      -3.545842     -2.648216      1.450601
  C      -4.682318     -3.141299      0.494374
  C      -4.542142     -2.640940     -0.949133
  C      -4.179621     -1.155011     -0.989229
  C      -2.837016     -0.880981     -0.267321
  C      -2.388409     -2.060672      0.611090
  C     -11.146275      0.269351      9.027150
  C     -10.880656     -1.133080      8.481094
  C      -9.452068     -1.267888      7.996404
  O      -9.277505     -2.625775      7.503143
  C      -8.086954     -2.892774      6.931191
  O      -7.189626     -2.041803      6.819550
  N      -8.035280     -4.168396      6.488740
  C      -6.880769     -4.765594      5.843592
  C      -6.951025     -4.840892      4.291978
  C      -8.092304     -5.815286      3.910859
  C      -8.560846     -5.639641      2.464436
  C      -9.267517     -4.278579      2.290260
  C      -8.778477     -3.263007      3.336520
  C      -7.294768     -3.460578      3.656962
  C      -3.777595      2.826018      8.018035
  C      -3.781581      1.436627      7.379514
  C      -2.420610      0.778345      7.478218
  O      -2.526198     -0.522707      6.844854
  C      -1.341336     -1.121442      6.454147
  O      -0.234929     -0.723678      6.775670
  N      -1.644242     -2.202341      5.692738
  C      -0.722353     -3.267661      5.384377
  C      -1.172677     -4.622527      5.964409
  C      -1.445417     -4.485217      7.477812
  C      -0.212604     -4.057272      8.289931
  C       1.072039     -4.811379      7.866383
  C       0.746389     -6.028959      7.002006
  C       0.018096     -5.613131      5.719668
  H       1.052857      2.090623      3.168770
  H       0.838522      2.387135      1.428190
  H       0.151163      0.928722      2.173890
  H      -1.641675      2.670690      1.764004
  H      -0.743813      3.831792      2.740894
  H      -2.595383      2.847370      4.032463
  H      -1.018167      2.395869      4.760812
  H      -2.445719     -1.379054      3.578154
  H      -4.608174     -0.775287      1.660881
  H      -4.976828     -1.984428      2.893160
  H      -4.723711     -4.239894      0.508661
  H      -5.648387     -2.804285      0.905721
  H      -5.481979     -2.823100     -1.492223
  H      -3.766319     -3.223844     -1.474084
  H      -4.131060     -0.802921     -2.030350
  H      -4.991509     -0.580291     -0.513063
  H      -2.914281      0.035972      0.335958
  H      -2.043655     -0.692487     -1.004924
  H      -1.983610     -2.844500     -0.041873
  H      -1.566226     -1.749752      1.274291
  H     -10.983786      1.037231      8.256481
  H     -10.485024      0.498774      9.875533
  H     -12.183625      0.360472      9.376843
  H     -11.565812     -1.354165      7.647437
  H     -11.069543     -1.886585      9.261752
  H      -8.729480     -1.093504      8.807739
  H      -9.227332     -0.565671      7.177969
  H      -8.859446     -4.733034      6.667041
  H      -6.752396     -5.786295      6.237896
  H      -5.998265     -4.180015      6.126664
  H      -7.816112     -6.852562      4.141164
  H      -8.945765     -5.591110      4.570984
  H      -9.230157     -6.463224      2.176641
  H      -7.694440     -5.695605      1.785799
  H      -9.082433     -3.892743      1.276323
  H     -10.356925     -4.402850      2.381134
  H      -9.367706     -3.355405      4.260908
  H      -8.940461     -2.236693      2.975122
  H      -6.955925     -2.651999      4.310492
  H      -6.719175     -3.380776      2.724078
  H      -4.767726      3.293986      7.942779
  H      -3.054308      3.488343      7.519442
  H      -3.508867      2.776464      9.083450
  H      -4.530643      0.794426      7.873410
  H      -4.066357      1.510012      6.318271
  H      -2.110166      0.637133      8.525714
  H      -1.642214      1.359957      6.962238
  H      -2.632241     -2.472044      5.619278
  H       0.258941     -2.994169      5.791001
  H      -0.615623     -3.380250      4.291486
  H      -2.272327     -3.775072      7.629788
  H      -1.809333     -5.457371      7.844974
  H      -0.057296     -2.973112      8.192556
  H      -0.426074     -4.240444      9.353297
  H       1.646677     -5.115694      8.753354
  H       1.731901     -4.140510      7.290861
  H       0.123204     -6.735923      7.575269
  H       1.665829     -6.573100      6.737683
  H      -0.330476     -6.507673      5.189763
  H       0.739051     -5.129445      5.039726
  N      -4.413911     -2.926034      5.090637
  N      -4.859774     -1.648254      5.494217
  H      -5.053028     -1.022254      4.688849
  H      -5.741560     -1.768192      6.086080
  H      -4.129317     -1.159243      6.065610
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071467473215
  N      -3.098162     -3.733401      2.377642
  C      -2.301106     -4.688381      1.588096
  C      -2.008401     -5.956185      2.367197
  N      -3.177793     -6.351056      3.175962
  C      -4.319576     -6.840132      2.390051
  C      -5.557472     -6.702132      3.245844
  N      -5.631270     -5.339240      3.792808
  Mo     -3.886606     -4.359774      4.107155
  N      -2.459397     -5.093683      5.309104
  C      -2.829840     -6.487178      5.588622
  C      -2.791624     -7.278314      4.275768
  H      -3.844137     -6.543596      6.021218
  H      -2.159022     -6.946537      6.331500
  H      -3.474917     -8.137563      4.303228
  H      -1.782544     -7.664963      4.073074
  H      -6.417953     -6.929074      2.604572
  H      -5.554989     -7.464979      4.050454
  H      -4.420247     -6.202014      1.502467
  H      -4.166578     -7.881686      2.056600
  H      -1.329932     -4.252780      1.301702
  H      -2.820697     -4.924130      0.639910
  H      -1.192806     -5.770965      3.075718
  H      -1.698320     -6.771435      1.688658
  C       0.613397      1.759766      2.245670
  C      -0.632462      2.602612      2.513322
  C      -1.342664      2.242974      3.807987
  O      -1.734465      0.843143      3.840834
  C      -2.899370      0.540473      3.203851
  O      -3.657258      1.355726      2.690658
  N      -3.099623     -0.810763      3.230443
  C      -4.095308     -1.450088      2.396106
  C      -3.540582     -2.582045      1.520837
  C      -4.694007     -3.032395      0.562501
  C      -4.537052     -2.529739     -0.877485
  C      -4.132739     -1.056200     -0.908812
  C      -2.784524     -0.824677     -0.185327
  C      -2.368481     -2.022662      0.684112
  C     -11.240198     -0.032536      9.269024
  C     -10.965477     -1.400237      8.643958
  C      -9.542334     -1.488363      8.133023
  O      -9.352739     -2.816342      7.564419
  C      -8.157170     -3.044126      6.980910
  O      -7.255726     -2.191781      6.938906
  N      -8.095148     -4.300618      6.482095
  C      -6.931422     -4.874312      5.827994
  C      -6.987176     -4.887123      4.273613
  C      -8.139038     -5.829995      3.843866
  C      -8.606587     -5.579964      2.408558
  C      -9.295032     -4.203525      2.299727
  C      -8.791892     -3.242932      3.391388
  C      -7.311039     -3.473517      3.702989
  C      -3.707307      3.050725      7.687036
  C      -3.799411      1.642218      7.104917
  C      -2.486720      0.896603      7.255296
  O      -2.639045     -0.425872      6.671868
  C      -1.459551     -1.069732      6.335324
  O      -0.352899     -0.646482      6.623122
  N      -1.752059     -2.185031      5.618676
  C      -0.811452     -3.252658      5.356912
  C      -1.233788     -4.600754      5.982574
  C      -1.506937     -4.432018      7.493540
  C      -0.280522     -3.964647      8.293893
  C       1.015637     -4.705718      7.884655
  C       0.709585     -5.950249      7.051236
  C      -0.029221     -5.580019      5.760411
  H       1.342678      1.853703      3.065152
  H       1.107819      2.074468      1.317780
  H       0.358158      0.694400      2.145425
  H      -1.347841      2.515536      1.679526
  H      -0.362436      3.670849      2.583054
  H      -2.235204      2.866887      3.960313
  H      -0.668432      2.345474      4.670794
  H      -2.354234     -1.377353      3.630298
  H      -4.526470     -0.671778      1.755192
  H      -4.924789     -1.868850      2.990927
  H      -4.769290     -4.128204      0.570436
  H      -5.649860     -2.668212      0.974922
  H      -5.480073     -2.681404     -1.423586
  H      -3.777779     -3.131790     -1.402760
  H      -4.073838     -0.700190     -1.946213
  H      -4.928467     -0.462289     -0.430886
  H      -2.838123      0.089125      0.423135
  H      -1.984999     -0.653060     -0.921947
  H      -1.988167     -2.813108      0.023856
  H      -1.536750     -1.741813      1.347628
  H     -11.098834      0.777811      8.537785
  H     -10.568896      0.160392     10.119197
  H     -12.272412      0.027034      9.638358
  H     -11.660385     -1.584779      7.809443
  H     -11.132668     -2.197871      9.384989
  H      -8.810732     -1.345976      8.943178
  H      -9.341283     -0.739573      7.353858
  H      -8.922955     -4.872709      6.622251
  H      -6.810356     -5.909928      6.182694
  H      -6.050557     -4.303286      6.144147
  H      -7.877611     -6.879390      4.026637
  H      -8.990682     -5.626527      4.511744
  H      -9.286995     -6.380222      2.083388
  H      -7.742595     -5.614119      1.726222
  H      -9.105349     -3.773395      1.304841
  H     -10.386170     -4.318293      2.385521
  H      -9.382648     -3.370179      4.311645
  H      -8.940000     -2.198389      3.077551
  H      -6.961892     -2.699028      4.396307
  H      -6.731438     -3.358038      2.774954
  H      -4.660161      3.585165      7.576097
  H      -2.931150      3.639036      7.176415
  H      -3.458874      3.023514      8.757918
  H      -4.600305      1.078430      7.612451
  H      -4.061241      1.694330      6.034515
  H      -2.205261      0.781252      8.312615
  H      -1.666625      1.410480      6.737993
  H      -2.733846     -2.464307      5.564746
  H       0.164494     -2.947791      5.752878
  H      -0.698831     -3.403372      4.268038
  H      -2.344996     -3.733738      7.631353
  H      -1.853175     -5.400258      7.884209
  H      -0.143098     -2.879706      8.172890
  H      -0.490022     -4.128211      9.362421
  H       1.597341     -4.978560      8.776356
  H       1.661493     -4.036839      7.292436
  H       0.101141     -6.654029      7.643513
  H       1.637725     -6.484047      6.798151
  H      -0.367036     -6.494236      5.255939
  H       0.682430     -5.104514      5.064554
  N      -4.520944     -2.986024      5.149064
  N      -5.025965     -1.740367      5.576693
  H      -5.207142     -1.093358      4.784820
  H      -5.926351     -1.913449      6.119555
  H      -4.336365     -1.252055      6.195996
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.071922699178
  N      -3.050274     -3.778139      2.349017
  C      -2.268533     -4.751926      1.568349
  C      -1.994883     -6.017059      2.358483
  N      -3.169936     -6.383008      3.173939
  C      -4.325555     -6.855533      2.396122
  C      -5.558926     -6.684335      3.254246
  N      -5.602119     -5.316101      3.790352
  Mo     -3.836682     -4.371150      4.090216
  N      -2.421879     -5.123146      5.297715
  C      -2.817148     -6.506854      5.586862
  C      -2.797803     -7.308850      4.280239
  H      -3.831438     -6.540841      6.021998
  H      -2.153218     -6.972823      6.332081
  H      -3.498666     -8.153965      4.316978
  H      -1.797226     -7.717686      4.077589
  H      -6.426559     -6.898547      2.618101
  H      -5.569634     -7.440078      4.065106
  H      -4.416115     -6.223051      1.502932
  H      -4.195406     -7.902856      2.071269
  H      -1.292990     -4.333385      1.272573
  H      -2.796275     -4.990800      0.625760
  H      -1.173101     -5.840496      3.062148
  H      -1.702591     -6.844023      1.686298
  C       0.362984      1.936176      2.364994
  C      -0.938519      2.706704      2.580407
  C      -1.682906      2.304039      3.843498
  O      -1.993638      0.883445      3.859763
  C      -3.106591      0.512731      3.167626
  O      -3.888101      1.283487      2.622082
  N      -3.233149     -0.848075      3.192835
  C      -4.157026     -1.544129      2.322750
  C      -3.515174     -2.650589      1.471900
  C      -4.620866     -3.161506      0.488508
  C      -4.453870     -2.660907     -0.951346
  C      -4.118409     -1.169188     -0.983585
  C      -2.799914     -0.869799     -0.229338
  C      -2.349806     -2.041396      0.659595
  C     -11.064854      0.131746      9.291131
  C     -10.821561     -1.237151      8.655741
  C      -9.401902     -1.353011      8.140657
  O      -9.245351     -2.681529      7.563211
  C      -8.058458     -2.939457      6.976089
  O      -7.132927     -2.112613      6.937546
  N      -8.033318     -4.194899      6.473015
  C      -6.888626     -4.801048      5.815173
  C      -6.945514     -4.823987      4.260122
  C      -8.118058     -5.742636      3.835705
  C      -8.568854     -5.497793      2.393227
  C      -9.219528     -4.103951      2.260641
  C      -8.701085     -3.143483      3.344370
  C      -7.229156     -3.409121      3.671502
  C      -3.810178      2.943390      7.739726
  C      -3.863837      1.544529      7.126771
  C      -2.555768      0.803859      7.329420
  O      -2.669549     -0.506193      6.709058
  C      -1.470037     -1.133893      6.413925
  O      -0.381049     -0.712691      6.763781
  N      -1.721988     -2.232864      5.656650
  C      -0.765421     -3.286834      5.403486
  C      -1.199023     -4.647446      5.989116
  C      -1.490152     -4.510876      7.499687
  C      -0.272634     -4.063001      8.324532
  C       1.027651     -4.796289      7.914583
  C       0.729677     -6.022462      7.051760
  C       0.005798     -5.624435      5.760652
  H       1.049586      2.067500      3.215233
  H       0.878435      2.281667      1.458146
  H       0.172687      0.859172      2.253129
  H      -1.610749      2.581800      1.717781
  H      -0.732312      3.786789      2.660664
  H      -2.615724      2.873833      3.955127
  H      -1.055200      2.444893      4.734068
  H      -2.478388     -1.372292      3.632555
  H      -4.605544     -0.792074      1.662850
  H      -4.985251     -2.004520      2.888093
  H      -4.644741     -4.260162      0.502765
  H      -5.601904     -2.839981      0.875660
  H      -5.376090     -2.860675     -1.518149
  H      -3.654954     -3.229935     -1.454820
  H      -4.051416     -0.816965     -2.022615
  H      -4.952591     -0.609766     -0.528273
  H      -2.910951      0.044799      0.370544
  H      -1.991987     -0.665589     -0.947465
  H      -1.916315     -2.816729      0.015487
  H      -1.549211     -1.716654      1.341255
  H     -10.907272      0.944004      8.565634
  H     -10.387625      0.303539     10.141159
  H     -12.094794      0.211155      9.663025
  H     -11.521969     -1.400343      7.821644
  H     -11.004983     -2.035961      9.391501
  H      -8.665724     -1.233150      8.949988
  H      -9.186387     -0.602794      7.365273
  H      -8.875490     -4.743949      6.616206
  H      -6.794503     -5.837785      6.174744
  H      -5.991347     -4.253659      6.127181
  H      -7.883961     -6.796987      4.032798
  H      -8.968540     -5.508896      4.496024
  H      -9.267721     -6.283866      2.072878
  H      -7.700965     -5.564076      1.717719
  H      -9.009424     -3.691917      1.262171
  H     -10.313985     -4.187523      2.337842
  H      -9.302551     -3.243937      4.260065
  H      -8.819943     -2.099947      3.016732
  H      -6.865545     -2.637471      4.358029
  H      -6.639614     -3.318890      2.748306
  H      -4.759832      3.474128      7.590191
  H      -3.012665      3.546085      7.280434
  H      -3.616565      2.898063      8.821538
  H      -4.686303      0.967538      7.581814
  H      -4.070784      1.614972      6.045829
  H      -2.328436      0.667121      8.397726
  H      -1.713158      1.334335      6.866278
  H      -2.699231     -2.519849      5.552424
  H       0.195929     -2.984827      5.835433
  H      -0.620048     -3.414688      4.316347
  H      -2.328860     -3.814000      7.642482
  H      -1.842687     -5.487081      7.865096
  H      -0.132942     -2.976405      8.229116
  H      -0.494445     -4.249769      9.385996
  H       1.599305     -5.088251      8.807107
  H       1.680754     -4.115730      7.343449
  H       0.113546     -6.737751      7.622613
  H       1.660202     -6.552254      6.797914
  H      -0.328149     -6.527655      5.234336
  H       0.725876     -5.136333      5.082300
  N      -4.432343     -2.967207      5.114256
  N      -4.897140     -1.700949      5.527160
  H      -5.069579     -1.061491      4.727737
  H      -5.796817     -1.837922      6.084493
  H      -4.185534     -1.223745      6.128987
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.070880141861
  N      -3.079746     -3.785840      2.320304
  C      -2.298482     -4.770847      1.554582
  C      -2.017251     -6.018937      2.369533
  N      -3.188559     -6.371677      3.197241
  C      -4.342397     -6.867595      2.431069
  C      -5.573971     -6.685057      3.288533
  N      -5.623310     -5.307021      3.793492
  Mo     -3.862812     -4.343762      4.073436
  N      -2.443412     -5.066414      5.298328
  C      -2.835222     -6.442841      5.614727
  C      -2.813693     -7.271794      4.323969
  H      -3.848442     -6.470113      6.053401
  H      -2.167088     -6.891295      6.367363
  H      -3.513719     -8.116408      4.379232
  H      -1.813071     -7.684194      4.129693
  H      -6.445855     -6.918679      2.662204
  H      -5.575604     -7.421996      4.116712
  H      -4.438236     -6.255120      1.524221
  H      -4.206935     -7.921082      2.129243
  H      -1.325625     -4.354237      1.246470
  H      -2.829772     -5.030463      0.619334
  H      -1.192294     -5.826167      3.065180
  H      -1.726007     -6.858633      1.712862
  C       0.407194      1.971143      2.338927
  C      -0.888720      2.738633      2.588799
  C      -1.622214      2.299673      3.846277
  O      -1.927701      0.878559      3.823650
  C      -3.039123      0.519803      3.122403
  O      -3.830049      1.301249      2.605316
  N      -3.182256     -0.839555      3.151903
  C      -4.129902     -1.525287      2.302820
  C      -3.527964     -2.649812      1.444792
  C      -4.669066     -3.133615      0.490532
  C      -4.520229     -2.645556     -0.956088
  C      -4.143629     -1.162926     -1.005735
  C      -2.800882     -0.896562     -0.281790
  C      -2.364257     -2.076652      0.603103
  C     -11.179441      0.088718      9.237459
  C     -10.905116     -1.280562      8.616197
  C      -9.478809     -1.376001      8.117077
  O      -9.296052     -2.706851      7.554228
  C      -8.102951     -2.951828      6.977324
  O      -7.192857     -2.107825      6.925754
  N      -8.059946     -4.204725      6.474552
  C      -6.909134     -4.788062      5.809419
  C      -6.972196     -4.832779      4.254474
  C      -8.110832     -5.799582      3.850383
  C      -8.561956     -5.604785      2.400712
  C      -9.260270     -4.237939      2.231367
  C      -8.780738     -3.234817      3.293351
  C      -7.302036     -3.443098      3.630546
  C      -3.681325      2.943057      7.911176
  C      -3.712197      1.550021      7.280605
  C      -2.383789      0.840976      7.445134
  O      -2.507648     -0.459278      6.811392
  C      -1.328814     -1.094977      6.461924
  O      -0.221356     -0.722502      6.808799
  N      -1.638852     -2.170301      5.692738
  C      -0.732666     -3.253395      5.401305
  C      -1.207546     -4.600658      5.978518
  C      -1.487878     -4.456699      7.490032
  C      -0.256937     -4.033496      8.307845
  C       1.025895     -4.793882      7.891643
  C       0.696741     -6.015177      7.033545
  C      -0.026521     -5.604273      5.745983
  H       1.101174      2.074759      3.186295
  H       0.915789      2.341446      1.437304
  H       0.210801      0.899340      2.197461
  H      -1.567942      2.640619      1.728859
  H      -0.679563      3.814464      2.698433
  H      -2.554717      2.863530      3.979751
  H      -0.989492      2.415582      4.737021
  H      -2.429886     -1.372997      3.585867
  H      -4.578207     -0.768980      1.648483
  H      -4.954226     -1.967399      2.887920
  H      -4.726006     -4.232360      0.513200
  H      -5.630648     -2.779537      0.898125
  H      -5.460376     -2.822770     -1.500292
  H      -3.748833     -3.240033     -1.474137
  H      -4.089173     -0.818315     -2.049382
  H      -4.951260     -0.577198     -0.535608
  H      -2.872831      0.023651      0.316460
  H      -2.003987     -0.717910     -1.018366
  H      -1.967049     -2.866995     -0.046485
  H      -1.539258     -1.771029      1.265509
  H     -11.029161      0.897210      8.507589
  H     -10.514439      0.279267     10.092533
  H     -12.214348      0.151981      9.597979
  H     -11.593193     -1.463497      7.776526
  H     -11.082111     -2.075498      9.356521
  H      -8.753217     -1.236485      8.932832
  H      -9.268245     -0.629430      7.335830
  H      -8.889940     -4.768653      6.624803
  H      -6.788478     -5.818423      6.178010
  H      -6.022350     -4.217923      6.110401
  H      -7.839171     -6.840740      4.071105
  H      -8.971145     -5.581015      4.503592
  H      -9.231018     -6.422275      2.096199
  H      -7.687768     -5.657365      1.731399
  H      -9.059349     -3.843055      1.223799
  H     -10.351554     -4.357379      2.306295
  H      -9.382642     -3.333736      4.208747
  H      -8.933377     -2.204406      2.939900
  H      -6.966261     -2.643608      4.295575
  H      -6.714975     -3.357013      2.706219
  H      -4.647999      3.449267      7.789193
  H      -2.910791      3.572995      7.442307
  H      -3.462606      2.890400      8.987989
  H      -4.508643      0.942936      7.742521
  H      -3.943504      1.626997      6.206359
  H      -2.125750      0.694417      8.505944
  H      -1.563337      1.391454      6.962915
  H      -2.632778     -2.424338      5.607285
  H       0.246782     -2.994822      5.821110
  H      -0.611990     -3.369491      4.311046
  H      -2.311488     -3.741097      7.635993
  H      -1.859468     -5.425824      7.858412
  H      -0.095908     -2.950636      8.210722
  H      -0.476480     -4.214812      9.369535
  H       1.596995     -5.095391      8.781280
  H       1.689559     -4.128190      7.314440
  H       0.068434     -6.716243      7.610313
  H       1.614707     -6.565621      6.774975
  H      -0.384187     -6.501184      5.224810
  H       0.699723     -5.133982      5.061384
  N      -4.462799     -2.908874      5.051984
  N      -4.926662     -1.627235      5.421988
  H      -5.096825     -1.015414      4.600793
  H      -5.828801     -1.741779      5.988653
  H      -4.214730     -1.126360      6.007601
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072618902114
  N      -3.083000     -3.765091      2.360512
  C      -2.296560     -4.734324      1.579348
  C      -2.011688     -5.996211      2.371047
  N      -3.181551     -6.369886      3.190424
  C      -4.332531     -6.856547      2.415123
  C      -5.565989     -6.694498      3.273883
  N      -5.622221     -5.325140      3.804651
  Mo     -3.865588     -4.360899      4.102570
  N      -2.438020     -5.095441      5.306755
  C      -2.818791     -6.481034      5.603538
  C      -2.800248     -7.288305      4.299628
  H      -3.829452     -6.522524      6.046577
  H      -2.144781     -6.938069      6.345243
  H      -3.497079     -8.136317      4.343287
  H      -1.798778     -7.693839      4.094744
  H      -6.432839     -6.919982      2.639946
  H      -5.567846     -7.447144      4.087812
  H      -4.429772     -6.228142      1.519767
  H      -4.192424     -7.903713      2.094018
  H      -1.324275     -4.308928      1.281932
  H      -2.823893     -4.977766      0.637613
  H      -1.188993     -5.812778      3.071847
  H      -1.715298     -6.821999      1.699178
  C       0.457733      1.887957      2.334570
  C      -0.827863      2.680731      2.562954
  C      -1.564747      2.292561      3.834797
  O      -1.902295      0.878372      3.854494
  C      -3.029823      0.529689      3.174660
  O      -3.802579      1.316047      2.638864
  N      -3.184415     -0.828151      3.203446
  C      -4.137188     -1.505252      2.349949
  C      -3.535140     -2.626915      1.490667
  C      -4.666853     -3.111023      0.523281
  C      -4.506291     -2.617826     -0.919662
  C      -4.136137     -1.134412     -0.959277
  C      -2.801763     -0.864775     -0.221918
  C      -2.367200     -2.045912      0.662246
  C     -11.203747      0.064696      9.233935
  C     -10.933909     -1.305901      8.612968
  C      -9.510268     -1.401496      8.105063
  O      -9.327413     -2.733032      7.543133
  C      -8.131361     -2.977807      6.969965
  O      -7.220198     -2.134999      6.926790
  N      -8.083723     -4.234187      6.472558
  C      -6.925788     -4.823449      5.823546
  C      -6.973709     -4.850203      4.268919
  C      -8.128026     -5.790223      3.842973
  C      -8.573615     -5.560592      2.396713
  C      -9.248444     -4.179499      2.253894
  C      -8.755619     -3.206429      3.338103
  C      -7.281028     -3.443121      3.674529
  C      -3.689257      2.982648      7.790761
  C      -3.751887      1.585978      7.173561
  C      -2.441386      0.845567      7.352851
  O      -2.577489     -0.461126      6.732431
  C      -1.396008     -1.099549      6.394899
  O      -0.290682     -0.698560      6.715740
  N      -1.691800     -2.195596      5.649442
  C      -0.762415     -3.267347      5.375063
  C      -1.203516     -4.617497      5.977201
  C      -1.470163     -4.464681      7.490909
  C      -0.236729     -4.018300      8.292738
  C       1.052095     -4.763157      7.867932
  C       0.732109     -5.996224      7.022917
  C      -0.011119     -5.607111      5.739895
  H       1.155976      2.009365      3.176815
  H       0.968587      2.223031      1.421478
  H       0.248011      0.814090      2.227059
  H      -1.511671      2.565889      1.707927
  H      -0.602270      3.757209      2.639206
  H      -2.485140      2.879937      3.957559
  H      -0.923602      2.421206      4.717905
  H      -2.436394     -1.368066      3.636217
  H      -4.580046     -0.744191      1.696620
  H      -4.965213     -1.946618      2.929680
  H      -4.719275     -4.208788      0.540575
  H      -5.633935     -2.762951      0.922557
  H      -5.440045     -2.796969     -1.474228
  H      -3.727384     -3.206710     -1.431544
  H      -4.074002     -0.785608     -1.999838
  H      -4.951057     -0.554840     -0.494650
  H      -2.884693      0.052323      0.378635
  H      -1.998367     -0.679226     -0.950246
  H      -1.960760     -2.832110      0.013265
  H      -1.549985     -1.739498      1.332835
  H     -11.057870      0.872372      8.501135
  H     -10.532791      0.256625     10.084555
  H     -12.236156      0.129573      9.601326
  H     -11.627772     -1.489634      7.777838
  H     -11.106153     -2.100376      9.355773
  H      -8.779759     -1.259267      8.915978
  H      -9.305600     -0.656165      7.322156
  H      -8.918940     -4.795146      6.610433
  H      -6.817331     -5.857764      6.185904
  H      -6.039412     -4.261035      6.139636
  H      -7.876702     -6.839251      4.046366
  H      -8.986300     -5.567942      4.497367
  H      -9.256175     -6.360542      2.075710
  H      -7.700072     -5.614475      1.727235
  H      -9.038280     -3.767336      1.255388
  H     -10.341759     -4.282679      2.323476
  H      -9.360762     -3.316113      4.250569
  H      -8.892284     -2.166232      3.006702
  H      -6.936240     -2.662750      4.360351
  H      -6.688248     -3.344900      2.754532
  H      -4.641700      3.513110      7.658794
  H      -2.899891      3.587776      7.320893
  H      -3.477930      2.933388      8.869108
  H      -4.566336      1.005139      7.638269
  H      -3.975166      1.659560      6.096299
  H      -2.194430      0.705397      8.416346
  H      -1.606458      1.374173      6.873602
  H      -2.678555     -2.467219      5.583225
  H       0.213728     -2.980363      5.783371
  H      -0.644430     -3.401274      4.285489
  H      -2.301549     -3.760045      7.640039
  H      -1.824069     -5.434738      7.871174
  H      -0.091667     -2.933465      8.186775
  H      -0.442747     -4.195547      9.358872
  H       1.637352     -5.049394      8.753286
  H       1.699158     -4.092127      7.278893
  H       0.121316     -6.701820      7.611692
  H       1.655039     -6.534577      6.758936
  H      -0.362352     -6.513759      5.230761
  H       0.700961     -5.133478      5.042882
  N      -4.476394     -2.960003      5.121922
  N      -4.958069     -1.696230      5.526535
  H      -5.139924     -1.065147      4.722471
  H      -5.854656     -1.841530      6.089409
  H      -4.252599     -1.202392      6.124101
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072480519471
  N      -3.086727     -3.786814      2.339068
  C      -2.303003     -4.762114      1.562338
  C      -2.019204     -6.019359      2.362368
  N      -3.187379     -6.386183      3.187441
  C      -4.339758     -6.879831      2.418321
  C      -5.572283     -6.709155      3.277039
  N      -5.626859     -5.334714      3.794744
  Mo     -3.869922     -4.369460      4.084125
  N      -2.439970     -5.090626      5.291645
  C      -2.816571     -6.474809      5.601243
  C      -2.803471     -7.294297      4.304163
  H      -3.825382     -6.513945      6.048834
  H      -2.138996     -6.924258      6.344270
  H      -3.501894     -8.140067      4.358489
  H      -1.803853     -7.704257      4.099485
  H      -6.440498     -6.940625      2.646786
  H      -5.572947     -7.453776      4.098387
  H      -4.437915     -6.259949      1.517381
  H      -4.200426     -7.930008      2.106755
  H      -1.329773     -4.340565      1.262578
  H      -2.831061     -5.009965      0.621996
  H      -1.194720     -5.832249      3.059994
  H      -1.725263     -6.850182      1.695595
  C       0.498398      1.842243      2.417629
  C      -0.785864      2.635309      2.651646
  C      -1.532601      2.224831      3.910309
  O      -1.876494      0.812208      3.898208
  C      -3.000637      0.483692      3.203168
  O      -3.769565      1.285305      2.684513
  N      -3.166977     -0.872491      3.211574
  C      -4.124614     -1.527572      2.346767
  C      -3.530436     -2.642863      1.473983
  C      -4.665746     -3.111655      0.503505
  C      -4.501024     -2.609539     -0.935541
  C      -4.121728     -1.128476     -0.964693
  C      -2.786757     -0.871647     -0.224260
  C      -2.358847     -2.061700      0.650858
  C     -11.069566      0.124606      9.285542
  C     -10.836834     -1.245826      8.649446
  C      -9.418493     -1.371449      8.133507
  O      -9.270634     -2.701548      7.557902
  C      -8.082184     -2.969701      6.979124
  O      -7.150405     -2.149274      6.943294
  N      -8.064910     -4.223239      6.472309
  C      -6.921683     -4.833687      5.816894
  C      -6.975048     -4.855650      4.262142
  C      -8.133413     -5.789602      3.834213
  C      -8.576235     -5.555610      2.388048
  C      -9.242669     -4.170715      2.245364
  C      -8.748647     -3.201983      3.333133
  C      -7.275943     -3.444883      3.672206
  C      -3.859567      2.942787      7.764997
  C      -3.889166      1.547818      7.142739
  C      -2.568404      0.829733      7.338000
  O      -2.672819     -0.476896      6.711982
  C      -1.477193     -1.084495      6.369003
  O      -0.380903     -0.658522      6.689122
  N      -1.748759     -2.186255      5.622608
  C      -0.796498     -3.238756      5.349612
  C      -1.210308     -4.595157      5.957263
  C      -1.475302     -4.442555      7.471170
  C      -0.247851     -3.971946      8.268320
  C       1.053430     -4.692819      7.840087
  C       0.754178     -5.934690      7.000395
  C      -0.001727     -5.564638      5.719076
  H       1.191152      1.945511      3.266913
  H       1.016829      2.192290      1.515192
  H       0.285348      0.771125      2.288511
  H      -1.464092      2.539716      1.789029
  H      -0.557045      3.709838      2.751162
  H      -2.450987      2.814348      4.039819
  H      -0.895915      2.331984      4.800242
  H      -2.424774     -1.425535      3.637860
  H      -4.559811     -0.753388      1.703870
  H      -4.957465     -1.970234      2.919296
  H      -4.726413     -4.209017      0.513505
  H      -5.630454     -2.758912      0.904856
  H      -5.435556     -2.779018     -1.491459
  H      -3.725435     -3.199652     -1.450834
  H      -4.056415     -0.772872     -2.002501
  H      -4.933555     -0.547609     -0.497111
  H      -2.865671      0.041055      0.383358
  H      -1.981610     -0.684642     -0.950571
  H      -1.956266     -2.844829     -0.004454
  H      -1.540314     -1.765007      1.324216
  H     -10.907505      0.935761      8.560044
  H     -10.389810      0.291261     10.134399
  H     -12.098124      0.211174      9.659130
  H     -11.539151     -1.403968      7.816133
  H     -11.024860     -2.043270      9.385138
  H      -8.680749     -1.254695      8.942043
  H      -9.199424     -0.624223      7.356929
  H      -8.912282     -4.766177      6.608820
  H      -6.830644     -5.870466      6.176613
  H      -6.023827     -4.288528      6.130839
  H      -7.886815     -6.839822      4.035734
  H      -8.991009     -5.564856      4.487988
  H      -9.262912     -6.351289      2.065208
  H      -7.702285     -5.613634      1.719676
  H      -9.026161     -3.757905      1.248328
  H     -10.336853     -4.268311      2.310515
  H      -9.356607     -3.311677      4.244050
  H      -8.880225     -2.160258      3.003913
  H      -6.930123     -2.667638      4.361979
  H      -6.680423     -3.345592      2.753416
  H      -4.819188      3.457075      7.621622
  H      -3.074759      3.563057      7.307951
  H      -3.662127      2.893277      8.845856
  H      -4.700237      0.951683      7.594066
  H      -4.098140      1.621428      6.062595
  H      -2.332562      0.690445      8.403978
  H      -1.737372      1.374463      6.871218
  H      -2.728672     -2.481261      5.562850
  H       0.174255     -2.930744      5.755570
  H      -0.678271     -3.373143      4.260082
  H      -2.318561     -3.752174      7.620546
  H      -1.811047     -5.417699      7.855123
  H      -0.123675     -2.884422      8.160627
  H      -0.447150     -4.151881      9.335518
  H       1.647985     -4.964590      8.723604
  H       1.684558     -4.011130      7.246216
  H       0.160012     -6.650259      7.594052
  H       1.686368     -6.455661      6.734287
  H      -0.338808     -6.479621      5.215605
  H       0.698613     -5.081476      5.016744
  N      -4.480171     -2.959446      5.091229
  N      -4.963385     -1.691593      5.482298
  H      -5.136123     -1.066641      4.671312
  H      -5.866535     -1.830398      6.037340
  H      -4.260955     -1.194624      6.081056
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072722220528
  N      -3.073573     -3.773693      2.363978
  C      -2.289492     -4.745842      1.584165
  C      -2.013882     -6.010819      2.374539
  N      -3.188029     -6.379793      3.190054
  C      -4.339057     -6.860807      2.410891
  C      -5.574787     -6.692174      3.265546
  N      -5.625460     -5.322280      3.795161
  Mo     -3.865047     -4.368214      4.101898
  N      -2.441831     -5.107691      5.307279
  C      -2.825443     -6.492334      5.603956
  C      -2.813991     -7.300370      4.299911
  H      -3.835022     -6.530611      6.049904
  H      -2.150817     -6.951480      6.343897
  H      -3.519017     -8.141467      4.344901
  H      -1.816662     -7.715987      4.094704
  H      -6.441002     -6.913981      2.629416
  H      -5.582779     -7.444178      4.080021
  H      -4.429934     -6.232071      1.515049
  H      -4.203224     -7.908761      2.090456
  H      -1.313976     -4.324882      1.291023
  H      -2.814847     -4.984768      0.640138
  H      -1.191709     -5.833386      3.077488
  H      -1.720610     -6.837014      1.701786
  C       0.464511      1.916500      2.383022
  C      -0.835104      2.693462      2.584476
  C      -1.589304      2.301369      3.844954
  O      -1.915520      0.884386      3.861519
  C      -3.034010      0.526484      3.171183
  O      -3.812633      1.307481      2.635890
  N      -3.181479     -0.832002      3.203746
  C      -4.130931     -1.515984      2.351894
  C      -3.523509     -2.635525      1.493092
  C      -4.652088     -3.121614      0.522955
  C      -4.487551     -2.630921     -0.920264
  C      -4.121471     -1.146421     -0.960530
  C      -2.790976     -0.871526     -0.217899
  C      -2.354906     -2.050857      0.668060
  C     -11.125743      0.063048      9.320413
  C     -10.877524     -1.298513      8.671187
  C      -9.458977     -1.401545      8.150607
  O      -9.296792     -2.724547      7.562992
  C      -8.105549     -2.976761      6.983663
  O      -7.180800     -2.147966      6.957773
  N      -8.076042     -4.226256      6.467896
  C      -6.925995     -4.824484      5.813062
  C      -6.973930     -4.840704      4.258041
  C      -8.131848     -5.771371      3.822426
  C      -8.563617     -5.535154      2.372904
  C      -9.225862     -4.148062      2.226470
  C      -8.740567     -3.183135      3.321064
  C      -7.270679     -3.427822      3.671629
  C      -3.757091      2.992109      7.682689
  C      -3.809050      1.586284      7.085158
  C      -2.512442      0.837868      7.324939
  O      -2.633716     -0.477674      6.719564
  C      -1.443793     -1.111824      6.403873
  O      -0.345275     -0.696321      6.728918
  N      -1.721217     -2.210872      5.654586
  C      -0.778210     -3.272225      5.385048
  C      -1.209927     -4.627979      5.980590
  C      -1.479809     -4.484336      7.494500
  C      -0.250976     -4.031865      8.300104
  C       1.045401     -4.760687      7.870604
  C       0.737711     -5.993901      7.021415
  C      -0.011017     -5.608573      5.740329
  H       1.146059      2.052067      3.236569
  H       0.986828      2.253235      1.476779
  H       0.271182      0.839405      2.278707
  H      -1.501918      2.565960      1.718110
  H      -0.624492      3.772861      2.659409
  H      -2.516170      2.881178      3.952345
  H      -0.963142      2.437104      4.737645
  H      -2.432424     -1.366971      3.641740
  H      -4.578006     -0.757742      1.698206
  H      -4.956737     -1.961363      2.932249
  H      -4.704755     -4.219414      0.542368
  H      -5.620259     -2.772451      0.918643
  H      -5.419024     -2.813708     -1.477608
  H      -3.705071     -3.218650     -1.428295
  H      -4.056385     -0.798537     -2.001393
  H      -4.940052     -0.568889     -0.499608
  H      -2.880590      0.045186      0.382379
  H      -1.985508     -0.682446     -0.942909
  H      -1.943463     -2.835659      0.020643
  H      -1.540992     -1.741183      1.341247
  H     -10.975528      0.882825      8.602161
  H     -10.445940      0.230235     10.169176
  H     -12.154490      0.133425      9.697121
  H     -11.579876     -1.457625      7.838115
  H     -11.053940     -2.104956      9.399953
  H      -8.720780     -1.282916      8.958238
  H      -9.251596     -0.644318      7.379644
  H      -8.919221     -4.776785      6.598011
  H      -6.829031     -5.862342      6.168435
  H      -6.032883     -4.274600      6.132664
  H      -7.889169     -6.822796      4.025111
  H      -8.993322     -5.544399      4.470917
  H      -9.249678     -6.329000      2.044308
  H      -7.684744     -5.594868      1.710867
  H      -8.998868     -3.733680      1.232503
  H     -10.320773     -4.242894      2.280925
  H      -9.355816     -3.295606      4.226293
  H      -8.869549     -2.140540      2.994240
  H      -6.931130     -2.654292      4.367294
  H      -6.667675     -3.324729      2.759034
  H      -4.698971      3.528493      7.506627
  H      -2.945057      3.583048      7.233770
  H      -3.587083      2.958206      8.768926
  H      -4.646461      1.020857      7.527571
  H      -3.990115      1.644393      5.999236
  H      -2.305782      0.712245      8.398943
  H      -1.656231      1.353047      6.868853
  H      -2.704212     -2.495487      5.584559
  H       0.192649     -2.976436      5.799836
  H      -0.653176     -3.402408      4.295970
  H      -2.316944     -3.786891      7.645853
  H      -1.826468     -5.459110      7.869771
  H      -0.116650     -2.944969      8.202219
  H      -0.455638     -4.219074      9.364688
  H       1.635236     -5.043719      8.754042
  H       1.684079     -4.080249      7.283114
  H       0.135384     -6.708131      7.608562
  H       1.666055     -6.521444      6.754532
  H      -0.356784     -6.517276      5.231285
  H       0.696036     -5.129105      5.042221
  N      -4.472119     -2.965971      5.121233
  N      -4.948974     -1.699576      5.523272
  H      -5.126250     -1.068931      4.718159
  H      -5.847596     -1.839716      6.084954
  H      -4.240013     -1.209686      6.120212
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072673629808
  N      -3.088795     -3.772417      2.363964
  C      -2.305547     -4.743756      1.582535
  C      -2.020718     -6.005470      2.374953
  N      -3.188268     -6.376234      3.199272
  C      -4.341579     -6.865625      2.429169
  C      -5.572961     -6.698237      3.290129
  N      -5.626540     -5.326055      3.813725
  Mo     -3.868003     -4.363997      4.108314
  N      -2.431898     -5.093478      5.305282
  C      -2.807140     -6.478093      5.610886
  C      -2.803821     -7.291178      4.309994
  H      -3.812114     -6.518854      6.066936
  H      -2.123039     -6.931568      6.345624
  H      -3.506875     -8.133323      4.363988
  H      -1.807352     -7.705925      4.098907
  H      -6.441476     -6.926638      2.659594
  H      -5.573499     -7.446632      4.108018
  H      -4.440149     -6.241422      1.530962
  H      -4.203185     -7.914438      2.112707
  H      -1.333327     -4.319954      1.282517
  H      -2.835551     -4.987366      0.642254
  H      -1.194584     -5.823298      3.071936
  H      -1.728944     -6.832589      1.702670
  C       0.461966      1.862889      2.415027
  C      -0.828696      2.654651      2.615879
  C      -1.587033      2.271868      3.876546
  O      -1.930636      0.859262      3.892399
  C      -3.052193      0.514710      3.200250
  O      -3.812561      1.303640      2.650357
  N      -3.206982     -0.842958      3.220224
  C      -4.149705     -1.515898      2.353167
  C      -3.540100     -2.633884      1.494223
  C      -4.667185     -3.119510      0.522141
  C      -4.500566     -2.627819     -0.920419
  C      -4.135196     -1.143100     -0.959002
  C      -2.806061     -0.868265     -0.213949
  C      -2.370736     -2.048445      0.671172
  C     -11.188530      0.089140      9.237714
  C     -10.927419     -1.281350      8.612773
  C      -9.504530     -1.384330      8.104268
  O      -9.329894     -2.715794      7.539877
  C      -8.132582     -2.969245      6.973899
  O      -7.214443     -2.133406      6.938094
  N      -8.092575     -4.223750      6.471744
  C      -6.935813     -4.819982      5.827174
  C      -6.977141     -4.844284      4.272489
  C      -8.133792     -5.777597      3.839355
  C      -8.563217     -5.548894      2.387979
  C      -9.225734     -4.162969      2.233162
  C      -8.744595     -3.193301      3.325122
  C      -7.275221     -3.434182      3.680084
  C      -3.734503      2.969839      7.750719
  C      -3.777306      1.571276      7.135917
  C      -2.467889      0.836863      7.346061
  O      -2.587629     -0.472595      6.728292
  C      -1.401484     -1.095976      6.379169
  O      -0.298071     -0.687022      6.695894
  N      -1.693591     -2.194964      5.635840
  C      -0.759500     -3.260995      5.356290
  C      -1.190821     -4.612374      5.961499
  C      -1.441009     -4.460990      7.478116
  C      -0.200487     -4.008678      8.265803
  C       1.088152     -4.742461      7.821960
  C       0.765806     -5.979478      6.983748
  C       0.000556     -5.599285      5.710822
  H       1.145471      1.992253      3.268043
  H       0.987551      2.192230      1.508161
  H       0.256277      0.787795      2.312439
  H      -1.497030      2.533706      1.749518
  H      -0.606160      3.731830      2.689944
  H      -2.506641      2.863110      3.984642
  H      -0.958932      2.398986      4.769391
  H      -2.467738     -1.385187      3.665530
  H      -4.586758     -0.751579      1.699721
  H      -4.983131     -1.961169      2.922122
  H      -4.719617     -4.217412      0.540921
  H      -5.636037     -2.770655      0.916508
  H      -5.430992     -2.810811     -1.479348
  H      -3.716907     -3.214725     -1.427412
  H      -4.068551     -0.794392     -1.999438
  H      -4.954740     -0.566371     -0.498942
  H      -2.897198      0.047528      0.387484
  H      -1.999474     -0.677683     -0.937374
  H      -1.958471     -2.832722      0.023498
  H      -1.557633     -1.739272      1.345561
  H     -11.038076      0.897897      8.507162
  H     -10.515934      0.274420     10.088464
  H     -12.220308      0.159376      9.605846
  H     -11.622662     -1.458435      7.777417
  H     -11.104282     -2.076762      9.353375
  H      -8.772882     -1.247477      8.915027
  H      -9.296061     -0.638987      7.322189
  H      -8.933642     -4.777793      6.601438
  H      -6.835369     -5.855297      6.188954
  H      -6.047521     -4.262980      6.147582
  H      -7.891158     -6.827710      4.047783
  H      -8.996486     -5.547870      4.485400
  H      -9.248390     -6.344675      2.062266
  H      -7.683213     -5.611572      1.727805
  H      -8.995398     -3.752740      1.238218
  H     -10.320784     -4.258126      2.284300
  H      -9.361925     -3.303326      4.229386
  H      -8.874367     -2.152142      2.994025
  H      -6.939528     -2.657479      4.374291
  H      -6.669804     -3.332849      2.768874
  H      -4.686125      3.495736      7.596484
  H      -2.937656      3.577260      7.296717
  H      -3.546724      2.924275      8.833598
  H      -4.599973      0.988205      7.583197
  H      -3.976149      1.640726      6.053876
  H      -2.242034      0.701067      8.414874
  H      -1.625286      1.366413      6.881275
  H      -2.679099     -2.477234      5.583325
  H       0.217655     -2.968820      5.758600
  H      -0.648206     -3.394296      4.266052
  H      -2.273953     -3.760162      7.636923
  H      -1.785778     -5.432868      7.862386
  H      -0.064638     -2.922462      8.162196
  H      -0.391565     -4.191521      9.333670
  H       1.689643     -5.022132      8.698471
  H       1.719973     -4.066486      7.222088
  H       0.169870     -6.689040      7.583058
  H       1.689119     -6.510859      6.707052
  H      -0.356400     -6.510013      5.212851
  H       0.699496     -5.127357      4.999475
  N      -4.473997     -2.960443      5.126958
  N      -4.953312     -1.693624      5.526761
  H      -5.144980     -1.069220      4.719996
  H      -5.843169     -1.836378      6.102072
  H      -4.240411     -1.194316      6.112401
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072749557394
  N      -3.083631     -3.776260      2.358591
  C      -2.298797     -4.750369      1.582382
  C      -2.017879     -6.010358      2.378881
  N      -3.188986     -6.378102      3.198918
  C      -4.338918     -6.868129      2.424627
  C      -5.573843     -6.698011      3.279847
  N      -5.628634     -5.324743      3.800906
  Mo     -3.870751     -4.363372      4.100806
  N      -2.439643     -5.089843      5.305207
  C      -2.815463     -6.474278      5.612068
  C      -2.809888     -7.290725      4.313052
  H      -3.821458     -6.514007      6.065946
  H      -2.133288     -6.926325      6.349287
  H      -3.515244     -8.130747      4.367194
  H      -1.814081     -7.708793      4.105891
  H      -6.439526     -6.927120      2.646466
  H      -5.578080     -7.445066      4.099017
  H      -4.433130     -6.245574      1.524863
  H      -4.199569     -7.917706      2.110840
  H      -1.325078     -4.328104      1.284855
  H      -2.825612     -4.995668      0.640862
  H      -1.194387     -5.827134      3.078595
  H      -1.724291     -6.839405      1.709793
  C       0.498529      1.866639      2.384798
  C      -0.792860      2.658435      2.582992
  C      -1.553751      2.273772      3.842013
  O      -1.897000      0.860860      3.855738
  C      -3.019090      0.516847      3.164172
  O      -3.782688      1.306390      2.619580
  N      -3.180054     -0.839558      3.194302
  C      -4.131985     -1.514622      2.339295
  C      -3.531974     -2.640488      1.483942
  C      -4.664917     -3.125604      0.518311
  C      -4.499872     -2.644084     -0.927898
  C      -4.127138     -1.161832     -0.977072
  C      -2.795014     -0.888531     -0.236534
  C      -2.362259     -2.065238      0.654073
  C     -11.132212      0.084692      9.290701
  C     -10.885619     -1.280158      8.648297
  C      -9.465255     -1.390138      8.133900
  O      -9.305088     -2.716218      7.553085
  C      -8.111356     -2.976274      6.982175
  O      -7.183987     -2.150135      6.955142
  N      -8.084895     -4.226314      6.467922
  C      -6.934539     -4.828455      5.817511
  C      -6.978092     -4.842598      4.262489
  C      -8.138311     -5.768852      3.823166
  C      -8.566817     -5.529359      2.373149
  C      -9.222608     -4.139522      2.226182
  C      -8.739422     -3.179185      3.325738
  C      -7.271373     -3.426794      3.680591
  C      -3.813738      2.949635      7.780865
  C      -3.843129      1.550741      7.165903
  C      -2.526788      0.828390      7.376544
  O      -2.634276     -0.482580      6.760084
  C      -1.442651     -1.092748      6.406351
  O      -0.342532     -0.673446      6.720599
  N      -1.725618     -2.190172      5.657462
  C      -0.781898     -3.246023      5.370550
  C      -1.203142     -4.604324      5.967075
  C      -1.457848     -4.463033      7.484081
  C      -0.222780     -4.005083      8.276903
  C       1.073082     -4.725109      7.830833
  C       0.762674     -5.960296      6.986044
  C      -0.003453     -5.580652      5.713966
  H       1.180025      1.996466      3.238897
  H       1.026203      2.195724      1.478693
  H       0.293192      0.791562      2.282669
  H      -1.458914      2.538208      1.714686
  H      -0.571144      3.735960      2.658125
  H      -2.473208      2.865207      3.949007
  H      -0.928013      2.399322      4.736367
  H      -2.441249     -1.381628      3.639334
  H      -4.570569     -0.752883      1.683747
  H      -4.962938     -1.952855      2.917324
  H      -4.724353     -4.222774      0.544430
  H      -5.630412     -2.768293      0.913220
  H      -5.432987     -2.825835     -1.482722
  H      -3.720421     -3.238096     -1.433790
  H      -4.060797     -0.820228     -2.019974
  H      -4.943011     -0.578355     -0.518946
  H      -2.881043      0.030947      0.360493
  H      -1.989666     -0.705147     -0.962826
  H      -1.954966     -2.854979      0.009785
  H      -1.546020     -1.755621      1.324442
  H     -10.976591      0.901188      8.569701
  H     -10.455163      0.252986     10.141231
  H     -12.162687      0.159438      9.663184
  H     -11.585319     -1.440705      7.812873
  H     -11.067573     -2.083053      9.380083
  H      -8.730080     -1.269955      8.943786
  H      -9.252257     -0.637290      7.359680
  H      -8.931276     -4.772929      6.593464
  H      -6.841377     -5.867017      6.172859
  H      -6.041433     -4.280511      6.140076
  H      -7.899843     -6.821141      4.024910
  H      -8.999954     -5.540013      4.470496
  H      -9.255674     -6.320058      2.042452
  H      -7.687218     -5.592043      1.712785
  H      -8.988048     -3.723706      1.234531
  H     -10.318102     -4.230136      2.273997
  H      -9.358050     -3.293957      4.228409
  H      -8.865527     -2.135187      3.002201
  H      -6.934347     -2.655940      4.381854
  H      -6.664767     -3.319988      2.770418
  H      -4.770188      3.466213      7.626906
  H      -3.022831      3.564808      7.326843
  H      -3.625438      2.905812      8.863584
  H      -4.660780      0.960133      7.613035
  H      -4.042407      1.618152      6.083646
  H      -2.299855      0.695219      8.445633
  H      -1.688940      1.365028      6.911289
  H      -2.708128     -2.482611      5.605760
  H       0.193081     -2.948409      5.774974
  H      -0.669955     -3.371146      4.279199
  H      -2.296595     -3.769592      7.644791
  H      -1.795629     -5.439608      7.862511
  H      -0.096265     -2.916917      8.180178
  H      -0.414169     -4.196251      9.343565
  H       1.676335     -5.003729      8.706897
  H       1.699553     -4.040791      7.234591
  H       0.172040     -6.677351      7.580685
  H       1.690594     -6.482460      6.708274
  H      -0.352011     -6.491818      5.211696
  H       0.692562     -5.100170      5.006090
  N      -4.482172     -2.958004      5.113511
  N      -4.965404     -1.690554      5.506138
  H      -5.144812     -1.066450      4.696550
  H      -5.863706     -1.832066      6.067596
  H      -4.259894     -1.192066      6.101532
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072611513694
  N      -3.081032     -3.781769      2.368655
  C      -2.303000     -4.756521      1.585532
  C      -2.027700     -6.022673      2.374502
  N      -3.198791     -6.389540      3.195440
  C      -4.352361     -6.873175      2.421365
  C      -5.585763     -6.699638      3.278533
  N      -5.633875     -5.326717      3.800104
  Mo     -3.871542     -4.375618      4.106502
  N      -2.439743     -5.109992      5.304417
  C      -2.816495     -6.495004      5.607823
  C      -2.820573     -7.307465      4.305819
  H      -3.820128     -6.534446      6.067061
  H      -2.131388     -6.951070      6.340010
  H      -3.531519     -8.142884      4.360712
  H      -1.828289     -7.731894      4.093607
  H      -6.453938     -6.924805      2.645771
  H      -5.592367     -7.446960      4.097299
  H      -4.444882     -6.248529      1.522845
  H      -4.218324     -7.922614      2.105223
  H      -1.326999     -4.338806      1.289681
  H      -2.832321     -4.993115      0.642963
  H      -1.201518     -5.847986      3.073280
  H      -1.739871     -6.849290      1.699869
  C       0.505596      1.909972      2.441557
  C      -0.798532      2.679015      2.642581
  C      -1.556741      2.272642      3.895424
  O      -1.884774      0.856237      3.891376
  C      -3.002323      0.509748      3.193120
  O      -3.782293      1.300223      2.673952
  N      -3.160040     -0.847441      3.220103
  C      -4.121548     -1.519871      2.373255
  C      -3.527927     -2.638290      1.503505
  C      -4.665747     -3.112546      0.538151
  C      -4.505201     -2.618279     -0.904086
  C      -4.131523     -1.135407     -0.940504
  C      -2.796191     -0.869961     -0.203229
  C      -2.361012     -2.055765      0.674603
  C     -11.136895      0.064369      9.329652
  C     -10.887639     -1.296821      8.679686
  C      -9.474209     -1.392330      8.144239
  O      -9.309980     -2.715690      7.557729
  C      -8.119130     -2.965637      6.976705
  O      -7.194961     -2.136255      6.951349
  N      -8.086674     -4.217120      6.465351
  C      -6.934388     -4.816732      5.815394
  C      -6.981587     -4.841188      4.260626
  C      -8.138989     -5.772786      3.827078
  C      -8.558311     -5.550274      2.371944
  C      -9.213254     -4.161893      2.204230
  C      -8.743566     -3.191082      3.299721
  C      -7.277404     -3.430029      3.669133
  C      -3.776500      3.006983      7.618303
  C      -3.824394      1.598617      7.027121
  C      -2.542159      0.839415      7.308095
  O      -2.656909     -0.480315      6.709628
  C      -1.464265     -1.108799      6.391281
  O      -0.367091     -0.680942      6.704158
  N      -1.737003     -2.210878      5.643901
  C      -0.786661     -3.264677      5.367392
  C      -1.203489     -4.623830      5.965849
  C      -1.458343     -4.482789      7.482723
  C      -0.224799     -4.018768      8.274960
  C       1.074847     -4.729597      7.826605
  C       0.771567     -5.968711      6.984140
  C      -0.001259     -5.596742      5.712784
  H       1.183259      2.044214      3.298769
  H       1.029473      2.254527      1.539654
  H       0.318121      0.832321      2.330337
  H      -1.460707      2.555226      1.771883
  H      -0.593295      3.758735      2.727529
  H      -2.483410      2.852040      4.008434
  H      -0.932087      2.396023      4.791496
  H      -2.415256     -1.390697      3.656373
  H      -4.569325     -0.755019      1.727943
  H      -4.945144     -1.963403      2.958501
  H      -4.727094     -4.210067      0.554950
  H      -5.629024     -2.756417      0.939867
  H      -5.440239     -2.794380     -1.457494
  H      -3.728343     -3.208478     -1.417287
  H      -4.069916     -0.783643     -1.980082
  H      -4.944784     -0.555741     -0.473249
  H      -2.879183      0.043833      0.401931
  H      -1.993162     -0.680568     -0.931224
  H      -1.957429     -2.839252      0.020869
  H      -1.541722     -1.753391      1.344646
  H     -10.999236      0.883788      8.608623
  H     -10.449062      0.236947     10.170968
  H     -12.161526      0.129537      9.717205
  H     -11.597774     -1.461347      7.854599
  H     -11.051348     -2.103078      9.411212
  H      -8.727981     -1.266674      8.943612
  H      -9.280311     -0.635854      7.369693
  H      -8.929686     -4.768215      6.595449
  H      -6.834496     -5.851791      6.177274
  H      -6.043286     -4.261520      6.131430
  H      -7.900494     -6.822734      4.041943
  H      -9.004285     -5.537128      4.467277
  H      -9.244830     -6.344846      2.046378
  H      -7.674148     -5.620984      1.717967
  H      -8.967279     -3.755343      1.211500
  H     -10.309365     -4.252260      2.240523
  H      -9.369829     -3.301006      4.197997
  H      -8.871180     -2.150221      2.966590
  H      -6.951659     -2.654810      4.368949
  H      -6.662954     -3.324971      2.764656
  H      -4.707777      3.551419      7.412049
  H      -2.946170      3.587479      7.189984
  H      -3.638413      2.977362      8.709210
  H      -4.679866      1.043964      7.448051
  H      -3.973205      1.652395      5.936174
  H      -2.366652      0.719431      8.388060
  H      -1.669088      1.343373      6.872727
  H      -2.717059     -2.506543      5.586723
  H       0.184701     -2.961375      5.774973
  H      -0.668611     -3.393199      4.277405
  H      -2.300046     -3.793037      7.643511
  H      -1.791633     -5.460643      7.861849
  H      -0.104694     -2.929927      8.180508
  H      -0.413951     -4.213199      9.340986
  H       1.681989     -5.002634      8.701023
  H       1.694484     -4.040921      7.228730
  H       0.188144     -6.690345      7.581902
  H       1.703202     -6.484087      6.704595
  H      -0.348680     -6.511586      5.215574
  H       0.690466     -5.116378      4.999639
  N      -4.475553     -2.973937      5.128500
  N      -4.951435     -1.706149      5.528352
  H      -5.131481     -1.077906      4.722044
  H      -5.847920     -1.845381      6.093117
  H      -4.239148     -1.215595      6.121366
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072848529756
  N      -3.086402     -3.777155      2.366818
  C      -2.304376     -4.751180      1.587331
  C      -2.024984     -6.013893      2.380134
  N      -3.195411     -6.381875      3.201332
  C      -4.346883     -6.870538      2.427900
  C      -5.580957     -6.698981      3.284253
  N      -5.633566     -5.325380      3.804037
  Mo     -3.874019     -4.367704      4.107377
  N      -2.439032     -5.095580      5.306185
  C      -2.812317     -6.480497      5.613580
  C      -2.815267     -7.296157      4.313758
  H      -3.815206     -6.521202      6.074296
  H      -2.124961     -6.933108      6.345722
  H      -3.524473     -8.132786      4.370918
  H      -1.822311     -7.719167      4.102305
  H      -6.447873     -6.927736      2.651707
  H      -5.585494     -7.445302      4.104026
  H      -4.440989     -6.247923      1.528127
  H      -4.209289     -7.920226      2.113931
  H      -1.330021     -4.330381      1.290032
  H      -2.832749     -4.992836      0.645608
  H      -1.199731     -5.834414      3.078731
  H      -1.734259     -6.841628      1.708137
  C       0.504893      1.862602      2.430432
  C      -0.790635      2.650582      2.614718
  C      -1.560321      2.268880      3.868778
  O      -1.904768      0.856399      3.881601
  C      -3.023909      0.513071      3.184480
  O      -3.785806      1.303657      2.639064
  N      -3.185294     -0.843406      3.212427
  C      -4.136213     -1.516767      2.355045
  C      -3.534608     -2.638723      1.495485
  C      -4.666406     -3.121577      0.527356
  C      -4.500500     -2.635363     -0.917049
  C      -4.130336     -1.152056     -0.960621
  C      -2.799396     -0.878968     -0.218037
  C      -2.365302     -2.058413      0.668604
  C     -11.144009      0.077536      9.298895
  C     -10.896116     -1.286595      8.655037
  C      -9.478182     -1.391526      8.133201
  O      -9.316125     -2.717226      7.551802
  C      -8.121982     -2.975014      6.980982
  O      -7.195077     -2.148419      6.956119
  N      -8.093620     -4.225037      6.466510
  C      -6.941540     -4.826522      5.818381
  C      -6.983043     -4.842511      4.263406
  C      -8.140347     -5.770778      3.822014
  C      -8.558566     -5.538624      2.367910
  C      -9.212084     -4.148811      2.208195
  C      -8.742417     -3.185308      3.310237
  C      -7.276926     -3.427636      3.679435
  C      -3.787738      2.980255      7.711306
  C      -3.826667      1.576084      7.109328
  C      -2.524578      0.837225      7.349795
  O      -2.636619     -0.478858      6.743999
  C      -1.445998     -1.095271      6.396519
  O      -0.345506     -0.671937      6.703782
  N      -1.728743     -2.195762      5.651291
  C      -0.783391     -3.250539      5.363717
  C      -1.199712     -4.609435      5.962339
  C      -1.446801     -4.468960      7.480665
  C      -0.208618     -4.007306      8.266895
  C       1.087709     -4.719840      7.811140
  C       0.777862     -5.957896      6.969954
  C      -0.000388     -5.584231      5.702850
  H       1.179761      1.999837      3.289006
  H       1.037763      2.188516      1.526567
  H       0.304343      0.786094      2.332810
  H      -1.449524      2.524124      1.741869
  H      -0.572818      3.728922      2.686978
  H      -2.480375      2.860795      3.969057
  H      -0.939798      2.395738      4.766947
  H      -2.449073     -1.386702      3.661554
  H      -4.575717     -0.753313      1.702258
  H      -4.966827     -1.958103      2.931360
  H      -4.725138     -4.219046      0.550255
  H      -5.632472     -2.765706      0.922371
  H      -5.432664     -2.817040     -1.473500
  H      -3.719642     -3.226487     -1.423592
  H      -4.064004     -0.806492     -2.002109
  H      -4.947490     -0.571684     -0.500967
  H      -2.887877      0.037994      0.382006
  H      -1.993492     -0.691309     -0.942954
  H      -1.956426     -2.844949      0.021574
  H      -1.550058     -1.749906      1.340737
  H     -10.995058      0.894410      8.577092
  H     -10.463126      0.248369     10.146025
  H     -12.172297      0.149014      9.676692
  H     -11.599494     -1.449520      7.823540
  H     -11.071266     -2.090024      9.387430
  H      -8.738963     -1.268074      8.939146
  H      -9.272460     -0.638230      7.357978
  H      -8.939848     -4.772385      6.590684
  H      -6.847069     -5.864047      6.175483
  H      -6.049693     -4.276361      6.140799
  H      -7.902703     -6.822153      4.030225
  H      -9.006081     -5.539001      4.462929
  H      -9.245553     -6.330602      2.036751
  H      -7.674158     -5.605802      1.714201
  H      -8.964644     -3.736256      1.218280
  H     -10.308227     -4.238468      2.242633
  H      -9.369481     -3.300378      4.207208
  H      -8.868769     -2.142263      2.983606
  H      -6.951139     -2.656300      4.384383
  H      -6.661694     -3.317761      2.775848
  H      -4.733829      3.509190      7.535410
  H      -2.980067      3.579336      7.265467
  H      -3.619164      2.944241      8.797650
  H      -4.660539      1.002157      7.547766
  H      -4.005903      1.635896      6.023273
  H      -2.318571      0.711260      8.423841
  H      -1.671443      1.358262      6.895049
  H      -2.710423     -2.490617      5.604360
  H       0.191982     -2.950480      5.764689
  H      -0.674213     -3.376471      4.272332
  H      -2.286640     -3.777968      7.646047
  H      -1.779521     -5.446515      7.860995
  H      -0.087557     -2.918451      8.172537
  H      -0.392444     -4.202282      9.333957
  H       1.699421     -4.993987      8.682352
  H       1.705135     -4.032110      7.209684
  H       0.196058     -6.678107      7.570268
  H       1.706824     -6.475097      6.685615
  H      -0.351808     -6.498279      5.207278
  H       0.688408     -5.104938      4.986631
  N      -4.481764     -2.964615      5.125378
  N      -4.961592     -1.696632      5.520934
  H      -5.143809     -1.071581      4.712650
  H      -5.857531     -1.837043      6.086538
  H      -4.251872     -1.200759      6.113251
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072868438072
  N      -3.087432     -3.779367      2.368986
  C      -2.306162     -4.754177      1.589757
  C      -2.026695     -6.016608      2.383081
  N      -3.196718     -6.383892      3.205186
  C      -4.348112     -6.873915      2.432672
  C      -5.582236     -6.700759      3.288614
  N      -5.634905     -5.326022      3.805686
  Mo     -3.875049     -4.368909      4.109717
  N      -2.437545     -5.094600      5.307154
  C      -2.808742     -6.479414      5.617099
  C      -2.815997     -7.296900      4.318274
  H      -3.809733     -6.520465      6.081925
  H      -2.118081     -6.930747      6.346888
  H      -3.527196     -8.131563      4.378476
  H      -1.824654     -7.722963      4.105329
  H      -6.448763     -6.930875      2.656380
  H      -5.586966     -7.445602      4.109747
  H      -4.442166     -6.252907      1.531780
  H      -4.210406     -7.924149      2.120527
  H      -1.331877     -4.333779      1.291625
  H      -2.835175     -4.996199      0.648547
  H      -1.200789     -5.837173      3.080840
  H      -1.736851     -6.844790      1.711253
  C       0.511214      1.863651      2.439851
  C      -0.786329      2.649590      2.619385
  C      -1.559083      2.267170      3.871404
  O      -1.903310      0.854605      3.882375
  C      -3.020951      0.511598      3.182638
  O      -3.782070      1.302520      2.636628
  N      -3.183812     -0.844520      3.212370
  C      -4.135805     -1.518340      2.356834
  C      -3.535912     -2.641381      1.497249
  C      -4.669385     -3.124411      0.531138
  C      -4.504367     -2.641050     -0.914309
  C      -4.133452     -1.158093     -0.960787
  C      -2.801906     -0.884282     -0.219470
  C      -2.367255     -2.062595      0.668339
  C     -11.148109      0.077637      9.300567
  C     -10.900392     -1.285835      8.655367
  C      -9.483183     -1.389608      8.131239
  O      -9.321353     -2.714797      7.548753
  C      -8.126689     -2.972983      6.979237
  O      -7.198982     -2.147209      6.957031
  N      -8.098314     -4.222790      6.464198
  C      -6.945300     -4.825312      5.818598
  C      -6.984222     -4.840634      4.263610
  C      -8.143834     -5.764863      3.819920
  C      -8.557889     -5.531924      2.364691
  C      -9.204367     -4.139130      2.201695
  C      -8.736909     -3.178179      3.306719
  C      -7.273472     -3.423870      3.681504
  C      -3.795097      2.975022      7.712047
  C      -3.829482      1.573654      7.103229
  C      -2.532108      0.830907      7.356751
  O      -2.640003     -0.482872      6.745297
  C      -1.447860     -1.094933      6.395299
  O      -0.348159     -0.671499      6.705016
  N      -1.729154     -2.195626      5.649972
  C      -0.782353     -3.248539      5.360852
  C      -1.196261     -4.607913      5.959584
  C      -1.438409     -4.468397      7.478842
  C      -0.198156     -4.004848      8.260826
  C       1.098250     -4.712808      7.798301
  C       0.788033     -5.952263      6.959505
  C       0.002550     -5.582051      5.695868
  H       1.183628      2.004140      3.299718
  H       1.045787      2.188539      1.536520
  H       0.312923      0.786566      2.344353
  H      -1.442262      2.521245      1.744559
  H      -0.570793      3.728452      2.691272
  H      -2.479377      2.858928      3.969875
  H      -0.940823      2.393463      4.771095
  H      -2.449834     -1.387866      3.664922
  H      -4.575962     -0.755193      1.704095
  H      -4.965758     -1.958961      2.934641
  H      -4.729836     -4.221684      0.556211
  H      -5.634517     -2.766293      0.926416
  H      -5.437151     -2.823234     -1.469562
  H      -3.724190     -3.233500     -1.420499
  H      -4.067580     -0.814380     -2.002938
  H      -4.950081     -0.576614     -0.501533
  H      -2.889954      0.033401      0.379620
  H      -1.996563     -0.697534     -0.945146
  H      -1.959157     -2.850093      0.021967
  H      -1.551341     -1.753334      1.339280
  H     -11.000762      0.895191      8.579151
  H     -10.465987      0.248165     10.146720
  H     -12.175976      0.148133      9.680037
  H     -11.605035     -1.448607      7.824814
  H     -11.073921     -2.089931      9.387544
  H      -8.742825     -1.266136      8.936038
  H      -9.279203     -0.635702      7.355962
  H      -8.945507     -4.769191      6.585817
  H      -6.852244     -5.862988      6.175880
  H      -6.053743     -4.275600      6.142590
  H      -7.910671     -6.816988      4.029177
  H      -9.010035     -5.529622      4.458926
  H      -9.247828     -6.321044      2.032767
  H      -7.672419     -5.603912      1.713045
  H      -8.948991     -3.727252      1.213518
  H     -10.301062     -4.223745      2.229427
  H      -9.367857     -3.293050      4.200992
  H      -8.859728     -2.134430      2.980991
  H      -6.949980     -2.654554      4.390087
  H      -6.654260     -3.312738      2.780792
  H      -4.737822      3.506693      7.526922
  H      -2.980754      3.574449      7.278977
  H      -3.640044      2.933697      8.800193
  H      -4.670105      0.999605      7.528522
  H      -3.994871      1.638623      6.015217
  H      -2.339506      0.700390      8.432787
  H      -1.672239      1.351275      6.914213
  H      -2.710198     -2.493146      5.604498
  H       0.193137     -2.947080      5.760643
  H      -0.674516     -3.373651      4.269184
  H      -2.278702     -3.778743      7.647435
  H      -1.768028     -5.446577      7.860172
  H      -0.080498     -2.915418      8.168195
  H      -0.376933     -4.202541      9.328313
  H       1.715824     -4.984196      8.666330
  H       1.709799     -4.023249      7.192931
  H       0.211414     -6.673623      7.563195
  H       1.717017     -6.466990      6.671007
  H      -0.350753     -6.497663      5.204600
  H       0.686742     -5.103752      4.974717
  N      -4.483719     -2.965953      5.127367
  N      -4.965255     -1.697578      5.520277
  H      -5.150381     -1.075181      4.710687
  H      -5.859723     -1.838664      6.087816
  H      -4.255625     -1.198605      6.110302
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072909059309
  N      -3.092747     -3.783667      2.374479
  C      -2.312668     -4.760331      1.596322
  C      -2.034750     -6.022692      2.390310
  N      -3.204834     -6.388315      3.213098
  C      -4.355353     -6.881412      2.441359
  C      -5.590311     -6.704466      3.295338
  N      -5.643687     -5.327049      3.805418
  Mo     -3.883211     -4.371606      4.114183
  N      -2.439412     -5.091581      5.308086
  C      -2.804418     -6.476556      5.624157
  C      -2.823677     -7.298514      4.327780
  H      -3.800025     -6.519121      6.100382
  H      -2.104577     -6.924679      6.347069
  H      -3.540982     -8.127170      4.395776
  H      -1.837075     -7.733703      4.111012
  H      -6.456006     -6.938167      2.663417
  H      -5.595933     -7.445450      4.119991
  H      -4.448298     -6.264248      1.537723
  H      -4.217255     -7.932907      2.133656
  H      -1.337806     -4.341338      1.297971
  H      -2.842059     -5.002210      0.655261
  H      -1.207931     -5.844377      3.087085
  H      -1.746702     -6.851583      1.718562
  C       0.531491      1.849594      2.476719
  C      -0.768010      2.635536      2.641939
  C      -1.551351      2.255331      3.887905
  O      -1.900928      0.844187      3.894198
  C      -3.014995      0.506164      3.186120
  O      -3.767226      1.300298      2.632442
  N      -3.184039     -0.848786      3.216516
  C      -4.135782     -1.520215      2.359963
  C      -3.537968     -2.645284      1.501444
  C      -4.671462     -3.126269      0.534300
  C      -4.501519     -2.647276     -0.911947
  C      -4.127734     -1.165249     -0.960958
  C      -2.797873     -0.892080     -0.216450
  C      -2.366863     -2.069768      0.673836
  C     -11.147460      0.080196      9.305594
  C     -10.903804     -1.283062      8.658518
  C      -9.488303     -1.388862      8.130183
  O      -9.330410     -2.713727      7.546104
  C      -8.135010     -2.975444      6.979790
  O      -7.204286     -2.152940      6.961456
  N      -8.109782     -4.224015      6.461496
  C      -6.956518     -4.828812      5.818421
  C      -6.992992     -4.841207      4.263480
  C      -8.153026     -5.762231      3.815373
  C      -8.557786     -5.531576      2.357259
  C      -9.194071     -4.135123      2.184060
  C      -8.739979     -3.177374      3.296760
  C      -7.280389     -3.421391      3.686810
  C      -3.803427      2.984348      7.695910
  C      -3.834726      1.582337      7.088618
  C      -2.548862      0.830488      7.372326
  O      -2.653170     -0.485509      6.764839
  C      -1.460927     -1.090471      6.402535
  O      -0.360293     -0.660741      6.699662
  N      -1.744272     -2.192164      5.659599
  C      -0.793621     -3.237414      5.354485
  C      -1.193712     -4.601620      5.950522
  C      -1.419996     -4.470065      7.473048
  C      -0.174513     -3.999020      8.242719
  C       1.123785     -4.687022      7.756556
  C       0.816512     -5.929385      6.921202
  C       0.006723     -5.568626      5.669935
  H       1.197608      1.996916      3.340297
  H       1.072276      2.168442      1.575026
  H       0.334548      0.771641      2.387777
  H      -1.416038      2.504134      1.761476
  H      -0.554063      3.714940      2.712381
  H      -2.469984      2.850599      3.980802
  H      -0.938971      2.377792      4.792247
  H      -2.459514     -1.394541      3.681273
  H      -4.573282     -0.755974      1.706681
  H      -4.967390     -1.958891      2.936677
  H      -4.736867     -4.223177      0.562567
  H      -5.635961     -2.762592      0.926196
  H      -5.433221     -2.829119     -1.469015
  H      -3.721075     -3.242460     -1.414540
  H      -4.058198     -0.824014     -2.003643
  H      -4.944617     -0.581502     -0.505178
  H      -2.886657      0.026238      0.381528
  H      -1.990403     -0.706940     -0.940179
  H      -1.958686     -2.858817      0.029311
  H      -1.551956     -1.760703      1.346078
  H     -11.000888      0.898201      8.584525
  H     -10.462644      0.248782     10.149920
  H     -12.174173      0.151885      9.688079
  H     -11.611211     -1.444079      7.829928
  H     -11.076386     -2.087513      9.390566
  H      -8.745311     -1.266801      8.932703
  H      -9.285518     -0.634961      7.354539
  H      -8.959674     -4.767339      6.578211
  H      -6.865412     -5.866794      6.175354
  H      -6.065055     -4.279830      6.143888
  H      -7.924521     -6.814655      4.027848
  H      -9.021571     -5.523124      4.449633
  H      -9.250792     -6.317706      2.024631
  H      -7.669174     -5.611908      1.711026
  H      -8.918905     -3.724041      1.200855
  H     -10.291527     -4.213142      2.192642
  H      -9.380846     -3.295886      4.183666
  H      -8.860752     -2.132695      2.973012
  H      -6.969606     -2.655486      4.405011
  H      -6.651295     -3.302100      2.794117
  H      -4.738045      3.522426      7.489592
  H      -2.975651      3.577173      7.279692
  H      -3.672285      2.943569      8.787187
  H      -4.689040      1.015490      7.496090
  H      -3.975428      1.646416      5.997088
  H      -2.380732      0.702137      8.452752
  H      -1.675489      1.341845      6.946445
  H      -2.723458     -2.498152      5.627618
  H       0.184372     -2.931616      5.744769
  H      -0.697237     -3.355668      4.260901
  H      -2.263743     -3.787785      7.653972
  H      -1.736708     -5.452296      7.854666
  H      -0.070760     -2.907375      8.159117
  H      -0.336490     -4.209055      9.310609
  H       1.760339     -4.950371      8.613253
  H       1.714386     -3.987859      7.141611
  H       0.258858     -6.658517      7.533143
  H       1.747225     -6.432148      6.617677
  H      -0.349177     -6.488836      5.189163
  H       0.674512     -5.088602      4.934738
  N      -4.492228     -2.969431      5.132753
  N      -4.974711     -1.699406      5.520863
  H      -5.159565     -1.079643      4.709289
  H      -5.869558     -1.839629      6.087875
  H      -4.265893     -1.198859      6.110842
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072922811642
  N      -3.096219     -3.785546      2.382147
  C      -2.317972     -4.763193      1.603343
  C      -2.040295     -6.025901      2.396801
  N      -3.209865     -6.390846      3.220571
  C      -4.360091     -6.885424      2.449124
  C      -5.595944     -6.705893      3.301281
  N      -5.648746     -5.327249      3.807660
  Mo     -3.887733     -4.373672      4.121031
  N      -2.438689     -5.090025      5.311405
  C      -2.798691     -6.475546      5.630868
  C      -2.827602     -7.299737      4.335622
  H      -3.789867     -6.519997      6.116117
  H      -2.091528     -6.921863      6.347695
  H      -3.549156     -8.124165      4.409095
  H      -1.844584     -7.741309      4.115210
  H      -6.461194     -6.940435      2.668829
  H      -5.603480     -7.445005      4.127581
  H      -4.451875     -6.270373      1.543857
  H      -4.222073     -7.937629      2.143855
  H      -1.343065     -4.345151      1.303904
  H      -2.848798     -5.004442      0.662901
  H      -1.212303     -5.848790      3.092348
  H      -1.754049     -6.854906      1.724411
  C       0.550307      1.825607      2.498812
  C      -0.747554      2.617021      2.650568
  C      -1.540391      2.245848      3.893288
  O      -1.898082      0.836731      3.902626
  C      -3.011306      0.502244      3.191207
  O      -3.756341      1.298385      2.630704
  N      -3.186046     -0.851767      3.224173
  C      -4.138692     -1.522259      2.368426
  C      -3.542262     -2.647544      1.509114
  C      -4.677038     -3.128917      0.543742
  C      -4.508204     -2.651339     -0.903084
  C      -4.135302     -1.169124     -0.953415
  C      -2.805055     -0.894575     -0.209977
  C      -2.372283     -2.071706      0.680199
  C     -11.152313      0.078318      9.312455
  C     -10.912023     -1.282633      8.659356
  C      -9.496003     -1.390768      8.132904
  O      -9.341796     -2.713244      7.542429
  C      -8.145063     -2.977563      6.980147
  O      -7.210010     -2.159790      6.971408
  N      -8.122924     -4.223867      6.456164
  C      -6.968607     -4.831167      5.817257
  C      -6.998170     -4.839764      4.261942
  C      -8.156983     -5.757514      3.804880
  C      -8.548989     -5.527320      2.343223
  C      -9.174642     -4.126931      2.160252
  C      -8.734123     -3.172246      3.280540
  C      -7.279465     -3.417244      3.687934
  C      -3.810294      2.993761      7.682548
  C      -3.842494      1.589373      7.080690
  C      -2.561617      0.833622      7.377659
  O      -2.663899     -0.486121      6.777243
  C      -1.471739     -1.085042      6.403562
  O      -0.370387     -0.647830      6.686648
  N      -1.756213     -2.191167      5.667672
  C      -0.801665     -3.229651      5.350710
  C      -1.189528     -4.597585      5.945868
  C      -1.403045     -4.472065      7.470879
  C      -0.153461     -3.995114      8.230767
  C       1.145781     -4.667373      7.725993
  C       0.840584     -5.912095      6.893584
  C       0.012071     -5.558961      5.652098
  H       1.212332      1.978480      3.364537
  H       1.096908      2.134638      1.597164
  H       0.350188      0.747577      2.418589
  H      -1.390073      2.482775      1.766580
  H      -0.530601      3.696106      2.716088
  H      -2.456005      2.846796      3.979183
  H      -0.932424      2.367726      4.800630
  H      -2.468584     -1.398940      3.698109
  H      -4.576226     -0.757547      1.715689
  H      -4.970160     -1.960720      2.945737
  H      -4.743421     -4.225778      0.573482
  H      -5.640943     -2.763913      0.936020
  H      -5.440206     -2.834207     -1.459339
  H      -3.727711     -3.246513     -1.405692
  H      -4.066673     -0.828486     -1.996385
  H      -4.952247     -0.585727     -0.497278
  H      -2.894273      0.023700      0.388006
  H      -1.998351     -0.708764     -0.934361
  H      -1.964192     -2.860547      0.035448
  H      -1.557127     -1.761818      1.351766
  H     -11.001681      0.899278      8.595614
  H     -10.468528      0.240563     10.158846
  H     -12.179523      0.151536      9.693362
  H     -11.618569     -1.437433      7.828839
  H     -11.088491     -2.089957      9.387313
  H      -8.753930     -1.275078      8.937173
  H      -9.289323     -0.633835      7.361182
  H      -8.975855     -4.763793      6.565968
  H      -6.881805     -5.869954      6.172889
  H      -6.077266     -4.284884      6.147527
  H      -7.933002     -6.810627      4.019480
  H      -9.029671     -5.515910      4.432323
  H      -9.244335     -6.310035      2.007444
  H      -7.655870     -5.615353      1.704315
  H      -8.879548     -3.716605      1.182487
  H     -10.272500     -4.198094      2.149369
  H      -9.386110     -3.292449      4.159124
  H      -8.850595     -2.126750      2.957733
  H      -6.979525     -2.654325      4.413787
  H      -6.639508     -3.293200      2.803653
  H      -4.741505      3.534313      7.467549
  H      -2.977515      3.581920      7.269673
  H      -3.686879      2.956924      8.774870
  H      -4.702229      1.027996      7.484363
  H      -3.975125      1.649423      5.988037
  H      -2.403333      0.709903      8.460178
  H      -1.682433      1.339071      6.956845
  H      -2.733089     -2.504922      5.647123
  H       0.178271     -2.918772      5.731890
  H      -0.715336     -3.343886      4.255808
  H      -2.249341     -3.795686      7.661630
  H      -1.709431     -5.457382      7.852752
  H      -0.060416     -2.901995      8.154510
  H      -0.302007     -4.214886      9.298644
  H       1.797206     -4.923992      8.573515
  H       1.719592     -3.961008      7.103532
  H       0.297199     -6.646640      7.511719
  H       1.772188     -6.406053      6.578555
  H      -0.345739     -6.483051      5.180076
  H       0.666676     -5.077883      4.905823
  N      -4.497417     -2.973285      5.141717
  N      -4.981238     -1.702464      5.526760
  H      -5.167156     -1.084726      4.714023
  H      -5.875730     -1.842688      6.094163
  H      -4.273211     -1.200498      6.116337
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072929248659
  N      -3.098118     -3.785190      2.379964
  C      -2.319970     -4.763049      1.601343
  C      -2.041836     -6.025285      2.395188
  N      -3.211040     -6.389949      3.219615
  C      -4.361345     -6.885324      2.448809
  C      -5.597034     -6.705343      3.301073
  N      -5.650166     -5.326207      3.806140
  Mo     -3.888999     -4.372600      4.119491
  N      -2.438340     -5.087671      5.309227
  C      -2.797271     -6.473288      5.629605
  C      -2.828073     -7.298148      4.334824
  H      -3.787468     -6.518365      6.116768
  H      -2.088450     -6.919035      6.345139
  H      -3.550073     -8.122076      4.409530
  H      -1.845594     -7.740551      4.113673
  H      -6.462380     -6.940649      2.668954
  H      -5.604301     -7.443748      4.128014
  H      -4.453411     -6.271094      1.543018
  H      -4.223179     -7.937743      2.144398
  H      -1.345249     -4.344981      1.301305
  H      -2.851160     -5.004804      0.661188
  H      -1.213562     -5.847856      3.090289
  H      -1.755820     -6.854566      1.723036
  C       0.560860      1.814524      2.518662
  C      -0.735156      2.610399      2.662151
  C      -1.537419      2.241261      3.899370
  O      -1.898962      0.833152      3.906341
  C      -3.008751      0.501406      3.188284
  O      -3.749597      1.299431      2.624888
  N      -3.187769     -0.852039      3.222021
  C      -4.139596     -1.520960      2.364375
  C      -3.543323     -2.647260      1.506288
  C      -4.677584     -3.128437      0.540278
  C      -4.507284     -2.651563     -0.906616
  C      -4.133289     -1.169635     -0.957403
  C      -2.803324     -0.895805     -0.213338
  C      -2.372275     -2.072733      0.678009
  C     -11.158174      0.077205      9.307095
  C     -10.914362     -1.285304      8.658542
  C      -9.498612     -1.391032      8.131000
  O      -9.341218     -2.714969      7.544484
  C      -8.144758     -2.977192      6.980551
  O      -7.212523     -2.156340      6.966490
  N      -8.120324     -4.224529      6.459135
  C      -6.965934     -4.829735      5.818384
  C      -6.999338     -4.840313      4.263226
  C      -8.158125     -5.760269      3.810474
  C      -8.555775     -5.532647      2.349988
  C      -9.182406     -4.132687      2.166617
  C      -8.740517     -3.176449      3.284938
  C      -7.284292     -3.418871      3.688426
  C      -3.809018      2.999732      7.681054
  C      -3.843445      1.594454      7.081453
  C      -2.563068      0.837846      7.378537
  O      -2.665896     -0.482884      6.780230
  C      -1.473981     -1.081846      6.405627
  O      -0.372281     -0.643292      6.685541
  N      -1.758840     -2.188933      5.671497
  C      -0.803508     -3.225286      5.350077
  C      -1.188716     -4.594897      5.943061
  C      -1.400178     -4.472476      7.468594
  C      -0.150236     -3.994487      8.227429
  C       1.149579     -4.662301      7.718466
  C       0.845416     -5.906942      6.885543
  C       0.013540     -5.554356      5.645946
  H       1.217992      1.965151      3.388550
  H       1.114176      2.121441      1.620504
  H       0.357368      0.737196      2.437231
  H      -1.372294      2.478940      1.773817
  H      -0.514913      3.688697      2.729864
  H      -2.451961      2.844763      3.979240
  H      -0.935199      2.361269      4.810906
  H      -2.474677     -1.400733      3.700790
  H      -4.574552     -0.755642      1.710675
  H      -4.972904     -1.958034      2.940018
  H      -4.744616     -4.225305      0.570460
  H      -5.641656     -2.762760      0.931515
  H      -5.438929     -2.833974     -1.463558
  H      -3.726872     -3.247517     -1.408332
  H      -4.063722     -0.829544     -2.000467
  H      -4.950037     -0.585394     -0.502099
  H      -2.891933      0.023012      0.383806
  H      -1.995967     -0.711433     -0.937436
  H      -1.964267     -2.862321      0.034064
  H      -1.557496     -1.763122      1.350179
  H     -11.010682      0.896054      8.587247
  H     -10.474180      0.244574     10.152326
  H     -12.185196      0.148635      9.688644
  H     -11.621239     -1.445218      7.829333
  H     -11.087609     -2.090561      9.389459
  H      -8.756023     -1.270765      8.934192
  H      -9.294821     -0.635936      7.356878
  H      -8.971383     -4.766730      6.572355
  H      -6.875593     -5.867715      6.175283
  H      -6.075201     -4.280626      6.145579
  H      -7.931789     -6.812780      4.025363
  H      -9.029130     -5.519574      4.440616
  H      -9.252419     -6.316130      2.018775
  H      -7.665265     -5.621959      1.707615
  H      -8.888684     -3.723067      1.188099
  H     -10.280258     -4.204158      2.157213
  H      -9.389981     -3.296622      4.165469
  H      -8.859386     -2.131441      2.961326
  H      -6.983224     -2.654549      4.412280
  H      -6.647377     -3.295141      2.801952
  H      -4.740078      3.540778      7.466511
  H      -2.976334      3.586474      7.266014
  H      -3.684047      2.964494      8.773251
  H      -4.703265      1.034748      7.487172
  H      -3.977541      1.653099      5.988953
  H      -2.404928      0.715382      8.461200
  H      -1.683358      1.341840      6.957148
  H      -2.735212     -2.503639      5.651286
  H       0.176832     -2.913526      5.729371
  H      -0.719460     -3.337078      4.254726
  H      -2.247389     -3.797997      7.661909
  H      -1.703952     -5.459043      7.849283
  H      -0.059837     -2.900941      8.154086
  H      -0.296272     -4.217759      9.294893
  H       1.804029     -4.917821      8.563912
  H       1.719636     -3.953678      7.095188
  H       0.304237     -6.643006      7.503854
  H       1.777332     -6.398946      6.568273
  H      -0.344228     -6.479059      5.174937
  H       0.665409     -5.072117      4.897963
  N      -4.498317     -2.972392      5.140804
  N      -4.981989     -1.701191      5.525074
  H      -5.166669     -1.083340      4.712123
  H      -5.877171     -1.840810      6.091619
  H      -4.274745     -1.199678      6.115755
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072932626328
  N      -3.097641     -3.784294      2.379481
  C      -2.319056     -4.761454      1.600432
  C      -2.040406     -6.023741      2.393931
  N      -3.209539     -6.388911      3.218287
  C      -4.359770     -6.883852      2.447107
  C      -5.595679     -6.704443      3.299107
  N      -5.648954     -5.325778      3.805519
  Mo     -3.887714     -4.372281      4.119236
  N      -2.436889     -5.087793      5.308984
  C      -2.796056     -6.473647      5.628306
  C      -2.826463     -7.297640      4.333007
  H      -3.786350     -6.519267      6.115206
  H      -2.087362     -6.919907      6.343629
  H      -3.548009     -8.122066      4.406881
  H      -1.843668     -7.739306      4.111798
  H      -6.460806     -6.938878      2.666341
  H      -5.603455     -7.443694      4.125290
  H      -4.451676     -6.269138      1.541657
  H      -4.221523     -7.936086      2.142110
  H      -1.344569     -4.342850      1.300448
  H      -2.850175     -5.003187      0.660235
  H      -1.212263     -5.846206      3.089172
  H      -1.754069     -6.852793      1.721631
  C       0.559362      1.807602      2.511859
  C      -0.733934      2.607290      2.658553
  C      -1.534414      2.240400      3.897573
  O      -1.897813      0.832846      3.906723
  C      -3.008677      0.501542      3.190282
  O      -3.748747      1.299559      2.625905
  N      -3.187829     -0.851959      3.223984
  C      -4.139933     -1.520874      2.366651
  C      -3.543583     -2.645902      1.506822
  C      -4.678226     -3.126707      0.541139
  C      -4.509359     -2.648009     -0.905330
  C      -4.135660     -1.165960     -0.954851
  C      -2.804926     -0.892738     -0.212012
  C      -2.373184     -2.070187      0.678374
  C     -11.160865      0.077634      9.301554
  C     -10.915505     -1.285698      8.655289
  C      -9.499205     -1.391218      8.129233
  O      -9.340464     -2.715788      7.544383
  C      -8.144259     -2.977102      6.979425
  O      -7.213139     -2.155068      6.963227
  N      -8.118832     -4.225067      6.459554
  C      -6.964398     -4.829704      5.818344
  C      -6.998380     -4.840666      4.263227
  C      -8.157235     -5.761340      3.811810
  C      -8.558361     -5.533758      2.352295
  C      -9.185501     -4.133823      2.170437
  C      -8.741666     -3.177589      3.288018
  C      -7.284355     -3.419829      3.687825
  C      -3.808167      3.001530      7.680274
  C      -3.843842      1.595956      7.081434
  C      -2.564076      0.838765      7.379068
  O      -2.667095     -0.481765      6.780488
  C      -1.474757     -1.082245      6.409889
  O      -0.373275     -0.643780      6.691003
  N      -1.758783     -2.189854      5.676574
  C      -0.802772     -3.224959      5.353691
  C      -1.187720     -4.595583      5.944425
  C      -1.400159     -4.475197      7.469921
  C      -0.150912     -3.997158      8.229915
  C       1.149542     -4.663551      7.720743
  C       0.846276     -5.907656      6.886679
  C       0.015128     -5.554079      5.646775
  H       1.219050      1.955949      3.380220
  H       1.111457      2.113029      1.612480
  H       0.352364      0.730921      2.430539
  H      -1.373543      2.478028      1.771632
  H      -0.510298      3.684902      2.726215
  H      -2.448048      2.845169      3.978461
  H      -0.930403      2.360480      4.807965
  H      -2.474550     -1.400711      3.702409
  H      -4.576152     -0.755270      1.714186
  H      -4.972324     -1.959154      2.942754
  H      -4.744399     -4.223652      0.569915
  H      -5.642300     -2.762364      0.933576
  H      -5.441441     -2.829906     -1.461710
  H      -3.729329     -3.243243     -1.408448
  H      -4.067295     -0.824753     -1.997609
  H      -4.951988     -0.582276     -0.498108
  H      -2.892616      0.025885      0.385517
  H      -1.998279     -0.708347     -0.936930
  H      -1.965307     -2.859158      0.033595
  H      -1.558187     -1.760934      1.350431
  H     -11.013173      0.895478      8.580601
  H     -10.477866      0.246788     10.147239
  H     -12.188302      0.148972      9.681944
  H     -11.621465     -1.447347      7.825646
  H     -11.088913     -2.089964      9.387242
  H      -8.757469     -1.269818      8.933081
  H      -9.294988     -0.636796      7.354648
  H      -8.969044     -4.768241      6.574568
  H      -6.873465     -5.867586      6.175331
  H      -6.073720     -4.280323      6.145180
  H      -7.929623     -6.813728      4.025762
  H      -9.027350     -5.521749      4.443627
  H      -9.256057     -6.317246      2.023329
  H      -7.669643     -5.623398      1.707508
  H      -8.893456     -3.723784      1.191572
  H     -10.283357     -4.205391      2.162820
  H      -9.388999     -3.297896      4.170109
  H      -8.861545     -2.132630      2.964595
  H      -6.980450     -2.654729      4.409634
  H      -6.650110     -3.297514      2.799224
  H      -4.738994      3.543030      7.465821
  H      -2.975301      3.587519      7.264548
  H      -3.682744      2.966817      8.772436
  H      -4.703934      1.037085      7.487678
  H      -3.978216      1.654319      5.988911
  H      -2.406933      0.716130      8.461848
  H      -1.683737      1.342325      6.958513
  H      -2.735166     -2.504070      5.653226
  H       0.177252     -2.912919      5.733540
  H      -0.718179     -3.335171      4.258166
  H      -2.247922     -3.801568      7.663658
  H      -1.703283     -5.462442      7.849308
  H      -0.061187     -2.903439      8.157931
  H      -0.297329     -4.221996      9.297001
  H       1.803995     -4.919216      8.566124
  H       1.719276     -3.954063      7.098165
  H       0.304113     -6.644051      7.503724
  H       1.778370     -6.399540      6.569789
  H      -0.341986     -6.478603      5.174854
  H       0.667027     -5.070710      4.899555
  N      -4.496989     -2.972459      5.141248
  N      -4.980816     -1.701178      5.525283
  H      -5.164455     -1.083091      4.712271
  H      -5.876622     -1.840500      6.091046
  H      -4.274370     -1.199804      6.116981
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072935583531
  N      -3.097735     -3.784414      2.380542
  C      -2.318437     -4.761131      1.601740
  C      -2.039713     -6.023307      2.395299
  N      -3.209142     -6.388498      3.219304
  C      -4.359132     -6.882875      2.447300
  C      -5.595704     -6.703572      3.298238
  N      -5.648817     -5.325523      3.806328
  Mo     -3.887400     -4.372355      4.120689
  N      -2.436010     -5.087895      5.310368
  C      -2.795284     -6.473860      5.629399
  C      -2.826340     -7.297531      4.333916
  H      -3.785226     -6.519788      6.116995
  H      -2.086112     -6.920513      6.343994
  H      -3.547945     -8.122008      4.407558
  H      -1.843502     -7.739178      4.112615
  H      -6.460340     -6.936492      2.664159
  H      -5.604982     -7.443831      4.123463
  H      -4.450189     -6.267852      1.541989
  H      -4.220990     -7.935021      2.141998
  H      -1.344078     -4.342094      1.302074
  H      -2.849112     -5.003022      0.661355
  H      -1.211877     -5.845704      3.090919
  H      -1.753045     -6.852387      1.723179
  C       0.557943      1.802949      2.510623
  C      -0.733292      2.605564      2.659652
  C      -1.533866      2.239143      3.898733
  O      -1.898438      0.831961      3.907900
  C      -3.008424      0.501106      3.190126
  O      -3.747384      1.299287      2.624692
  N      -3.188741     -0.852353      3.224776
  C      -4.140852     -1.521676      2.367659
  C      -3.544018     -2.646306      1.507648
  C      -4.678184     -3.127713      0.541716
  C      -4.509968     -2.648014     -0.904478
  C      -4.136685     -1.165796     -0.953132
  C      -2.805443     -0.892806     -0.211153
  C      -2.373696     -2.070108      0.679508
  C     -11.161975      0.080603      9.297031
  C     -10.917573     -1.283157      8.651198
  C      -9.499961     -1.391311      8.129183
  O      -9.342142     -2.715870      7.543964
  C      -8.146105     -2.977699      6.978884
  O      -7.214328     -2.156408      6.963574
  N      -8.121235     -4.225715      6.459030
  C      -6.966809     -4.831079      5.818478
  C      -6.998796     -4.840861      4.263305
  C      -8.157249     -5.761434      3.810438
  C      -8.558967     -5.532914      2.351208
  C      -9.185002     -4.132239      2.170205
  C      -8.741879     -3.177421      3.289212
  C      -7.284295     -3.420161      3.688010
  C      -3.808601      3.002252      7.681849
  C      -3.845304      1.596183      7.084096
  C      -2.564451      0.840178      7.379086
  O      -2.667885     -0.480272      6.780540
  C      -1.475777     -1.080963      6.409622
  O      -0.373947     -0.641776      6.688350
  N      -1.760629     -2.191438      5.681520
  C      -0.804006     -3.224634      5.354937
  C      -1.186364     -4.596110      5.945131
  C      -1.396445     -4.477066      7.470984
  C      -0.146315     -3.997801      8.228912
  C       1.154071     -4.661568      7.716243
  C       0.850751     -5.906178      6.882911
  C       0.016522     -5.553543      5.644615
  H       1.218865      1.948210      3.378623
  H       1.109950      2.108355      1.611144
  H       0.348152      0.726919      2.427685
  H      -1.373892      2.479285      1.773100
  H      -0.506801      3.682404      2.728981
  H      -2.447149      2.844433      3.979733
  H      -0.929708      2.358810      4.809062
  H      -2.476299     -1.401204      3.704420
  H      -4.577733     -0.756167      1.715497
  H      -4.972731     -1.960710      2.943864
  H      -4.743045     -4.224704      0.569559
  H      -5.642638     -2.764866      0.934492
  H      -5.442152     -2.829812     -1.460824
  H      -3.729961     -3.242710     -1.408175
  H      -4.069262     -0.823877     -1.995684
  H      -4.952815     -0.582491     -0.495419
  H      -2.892296      0.026170      0.385868
  H      -1.999112     -0.709263     -0.936664
  H      -1.965483     -2.858990      0.034920
  H      -1.559075     -1.760664      1.351860
  H     -11.010458      0.898267      8.576615
  H     -10.481096      0.248254     10.144779
  H     -12.190318      0.154095      9.674421
  H     -11.621444     -1.443164      7.819491
  H     -11.094752     -2.087225      9.382471
  H      -8.760306     -1.272210      8.935320
  H      -9.291770     -0.636704      7.355861
  H      -8.971642     -4.768596      6.574221
  H      -6.877681     -5.869434      6.174550
  H      -6.075751     -4.283394      6.147115
  H      -7.929135     -6.814021      4.023164
  H      -9.027613     -5.522957      4.442426
  H      -9.257933     -6.315637      2.023162
  H      -7.671044     -5.623670      1.705490
  H      -8.891279     -3.721040      1.192331
  H     -10.282889     -4.202933      2.160909
  H      -9.388934     -3.299034      4.171273
  H      -8.862169     -2.132149      2.967013
  H      -6.978667     -2.655133      4.408913
  H      -6.651023     -3.298702      2.798664
  H      -4.740524      3.542953      7.469970
  H      -2.977445      3.588507      7.263038
  H      -3.679660      2.968427      8.773660
  H      -4.703842      1.037001      7.493160
  H      -3.982897      1.653924      5.991919
  H      -2.405441      0.717685      8.461608
  H      -1.685128      1.344345      6.957067
  H      -2.737029     -2.505815      5.658782
  H       0.176509     -2.911314      5.732294
  H      -0.721747     -3.333966      4.259063
  H      -2.244654     -3.804668      7.666716
  H      -1.697361     -5.464902      7.850423
  H      -0.058423     -2.903876      8.157987
  H      -0.290135     -4.224309      9.295990
  H       1.811398     -4.915804      8.559817
  H       1.720731     -3.950999      7.092124
  H       0.309920     -6.642891      7.500785
  H       1.782605     -6.397361      6.564317
  H      -0.341007     -6.478723      5.174108
  H       0.665961     -5.069702      4.895543
  N      -4.496949     -2.973080      5.143524
  N      -4.981801     -1.701634      5.526264
  H      -5.164251     -1.083896      4.712768
  H      -5.878458     -1.840944      6.090726
  H      -4.276936     -1.199490      6.119250
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072937346156
  N      -3.098205     -3.784498      2.380049
  C      -2.318948     -4.761434      1.601542
  C      -2.040282     -6.023389      2.395498
  N      -3.209681     -6.388118      3.219736
  C      -4.359529     -6.882879      2.447787
  C      -5.596328     -6.703045      3.298238
  N      -5.649408     -5.324820      3.805929
  Mo     -3.888003     -4.371762      4.120379
  N      -2.436167     -5.086356      5.310383
  C      -2.794905     -6.472345      5.629890
  C      -2.826902     -7.296636      4.334722
  H      -3.784351     -6.518339      6.118511
  H      -2.084961     -6.918732      6.343909
  H      -3.548926     -8.120632      4.409091
  H      -1.844414     -7.738975      4.113278
  H      -6.460758     -6.935987      2.663910
  H      -5.606032     -7.443039      4.123699
  H      -4.450272     -6.268419      1.542058
  H      -4.221364     -7.935227      2.143159
  H      -1.344556     -4.342477      1.301817
  H      -2.849596     -5.003515      0.661174
  H      -1.212348     -5.845681      3.090938
  H      -1.753848     -6.852791      1.723682
  C       0.565279      1.792319      2.512123
  C      -0.723902      2.598364      2.660354
  C      -1.525974      2.234376      3.899219
  O      -1.893890      0.828041      3.909037
  C      -3.004012      0.499334      3.190518
  O      -3.740550      1.298848      2.623808
  N      -3.187194     -0.853744      3.225370
  C      -4.139775     -1.521414      2.367580
  C      -3.543861     -2.646188      1.507178
  C      -4.678366     -3.126989      0.541461
  C      -4.510522     -2.646751     -0.904618
  C      -4.136585     -1.164708     -0.952756
  C      -2.804798     -0.892804     -0.211433
  C      -2.373428     -2.070495      0.678935
  C     -11.164137      0.076812      9.300455
  C     -10.918842     -1.286486      8.654016
  C      -9.501169     -1.393406      8.131946
  O      -9.342449     -2.717571      7.546098
  C      -8.146654     -2.977939      6.979865
  O      -7.215785     -2.155642      6.964054
  N      -8.120952     -4.225816      6.459693
  C      -6.966483     -4.830198      5.818269
  C      -6.999250     -4.840046      4.263081
  C      -8.157941     -5.760609      3.810692
  C      -8.560382     -5.532402      2.351577
  C      -9.185108     -4.131146      2.169939
  C      -8.742422     -3.176666      3.289363
  C      -7.284740     -3.419379      3.687745
  C      -3.814756      3.005210      7.679025
  C      -3.850375      1.598794      7.081890
  C      -2.570740      0.842258      7.380960
  O      -2.673086     -0.478326      6.782539
  C      -1.480453     -1.078694      6.412565
  O      -0.378982     -0.638089      6.690593
  N      -1.764374     -2.190265      5.685939
  C      -0.806498     -3.221223      5.356473
  C      -1.186424     -4.594211      5.944704
  C      -1.394877     -4.477952      7.470995
  C      -0.144512     -3.997546      8.227905
  C       1.156516     -4.657325      7.711696
  C       0.854534     -5.901765      6.877714
  C       0.017117     -5.549852      5.641307
  H       1.226261      1.936177      3.380258
  H       1.118389      2.095940      1.612688
  H       0.352722      0.716834      2.429544
  H      -1.364381      2.473587      1.773522
  H      -0.494538      3.674623      2.729618
  H      -2.437890      2.841810      3.979438
  H      -0.922039      2.353184      4.809756
  H      -2.476568     -1.403893      3.706078
  H      -4.575613     -0.754967      1.715802
  H      -4.972234     -1.960066      2.943276
  H      -4.743379     -4.224014      0.568895
  H      -5.642633     -2.764134      0.934725
  H      -5.443018     -2.827870     -1.460624
  H      -3.730961     -3.241588     -1.408932
  H      -4.069627     -0.822219     -1.995197
  H      -4.952158     -0.581258     -0.494242
  H      -2.890677      0.026251      0.385652
  H      -1.998723     -0.709921     -0.937364
  H      -1.965737     -2.859498      0.034128
  H      -1.558554     -1.761570      1.351252
  H     -11.013173      0.894876      8.580401
  H     -10.483339      0.244520     10.148219
  H     -12.192550      0.149456      9.677943
  H     -11.622619     -1.446604      7.822229
  H     -11.095476     -2.090982      9.384957
  H      -8.761628     -1.274282      8.938173
  H      -9.293454     -0.638221      7.359021
  H      -8.970590     -4.769623      6.575842
  H      -6.876611     -5.868571      6.174118
  H      -6.075504     -4.282103      6.146570
  H      -7.929835     -6.813189      4.023431
  H      -9.028021     -5.522003      4.442962
  H      -9.260449     -6.314646      2.024698
  H      -7.673122     -5.624615      1.705226
  H      -8.889817     -3.720044      1.192499
  H     -10.283038     -4.200915      2.159265
  H      -9.389398     -3.298906      4.171366
  H      -8.863028     -2.131301      2.967593
  H      -6.978575     -2.654219      4.408400
  H      -6.651837     -3.298187      2.798014
  H      -4.745870      3.546180      7.464383
  H      -2.982244      3.590890      7.262139
  H      -3.688766      2.971924      8.771186
  H      -4.710421      1.040241      7.488651
  H      -3.984704      1.656084      5.989290
  H      -2.414953      0.720076      8.464026
  H      -1.689962      1.345882      6.961355
  H      -2.740371     -2.505788      5.662627
  H       0.173992     -2.906956      5.733210
  H      -0.725237     -3.328597      4.260301
  H      -2.243971     -3.807295      7.668877
  H      -1.693424     -5.466903      7.849455
  H      -0.059144     -2.903295      8.159157
  H      -0.286068     -4.226695      9.294719
  H       1.816420     -4.910653      8.553561
  H       1.719924     -3.944629      7.087040
  H       0.316397     -6.640196      7.495850
  H       1.786816     -6.390674      6.556930
  H      -0.340131     -6.475428      5.171437
  H       0.664103     -5.064820      4.890923
  N      -4.498371     -2.972523      5.142905
  N      -4.984393     -1.700917      5.523581
  H      -5.168476     -1.084993      4.709112
  H      -5.880150     -1.840413      6.089348
  H      -4.279503     -1.196769      6.114831
130
Coordinates from ORCA-job /scratch/magstr/orcajob__5661794-e2sQ/orca E -6563.072938285283
  N      -3.098208     -3.784435      2.380859
  C      -2.318866     -4.761280      1.602317
  C      -2.040541     -6.023500      2.396003
  N      -3.210058     -6.388083      3.220122
  C      -4.359870     -6.882579      2.447989
  C      -5.596742     -6.702682      3.298319
  N      -5.649667     -5.324575      3.806415
  Mo     -3.888186     -4.371854      4.121071
  N      -2.436241     -5.086587      5.310958
  C      -2.794770     -6.472660      5.630246
  C      -2.827560     -7.296831      4.334974
  H      -3.783860     -6.518630      6.119577
  H      -2.084352     -6.919307      6.343649
  H      -3.550096     -8.120329      4.409534
  H      -1.845427     -7.739812      4.113271
  H      -6.461110     -6.935325      2.663806
  H      -5.606680     -7.442841      4.123626
  H      -4.450346     -6.268050      1.542273
  H      -4.221844     -7.934938      2.143316
  H      -1.344341     -4.342334      1.302973
  H      -2.849282     -5.003026      0.661724
  H      -1.212547     -5.846174      3.091440
  H      -1.754371     -6.852861      1.724028
  C       0.565772      1.791255      2.512555
  C      -0.723273      2.597417      2.661317
  C      -1.524954      2.233364      3.900424
  O      -1.893296      0.827115      3.910180
  C      -3.003553      0.498814      3.191717
  O      -3.739891      1.298584      2.625077
  N      -3.187240     -0.854175      3.226600
  C      -4.139716     -1.521459      2.368496
  C      -3.543767     -2.646096      1.507980
  C      -4.678215     -3.126959      0.542287
  C      -4.510700     -2.646275     -0.903698
  C      -4.136921     -1.164201     -0.951401
  C      -2.804890     -0.892554     -0.210477
  C      -2.373396     -2.070341      0.679717
  C     -11.165443      0.077356      9.298518
  C     -10.919899     -1.286272      8.652876
  C      -9.502094     -1.393283      8.131182
  O      -9.342947     -2.717803      7.546285
  C      -8.147105     -2.978113      6.980120
  O      -7.216724     -2.155279      6.963195
  N      -8.121153     -4.226110      6.460254
  C      -6.966692     -4.830280      5.818641
  C      -6.999554     -4.839890      4.263473
  C      -8.158080     -5.760576      3.810901
  C      -8.560313     -5.532383      2.351693
  C      -9.184549     -4.130925      2.169606
  C      -8.742959     -3.176843      3.289751
  C      -7.285325     -3.419134      3.688444
  C      -3.815401      3.007003      7.675919
  C      -3.850373      1.600400      7.079203
  C      -2.572064      0.842861      7.381794
  O      -2.674137     -0.477834      6.783651
  C      -1.481433     -1.078462      6.414071
  O      -0.379999     -0.637472      6.691726
  N      -1.765379     -2.190949      5.689017
  C      -0.807219     -3.220910      5.357667
  C      -1.186100     -4.594704      5.944682
  C      -1.393004     -4.480021      7.471305
  C      -0.142088     -3.999160      8.227071
  C       1.158965     -4.656845      7.708284
  C       0.857271     -5.901187      6.874102
  C       0.017318     -5.549806      5.639236
  H       1.227027      1.934852      3.380513
  H       1.118614      2.095083      1.613033
  H       0.353134      0.715799      2.429776
  H      -1.364013      2.472828      1.774656
  H      -0.493680      3.673642      2.730728
  H      -2.436684      2.841029      3.981160
  H      -0.920597      2.351875      4.810711
  H      -2.476899     -1.404597      3.707309
  H      -4.575393     -0.754729      1.716950
  H      -4.972259     -1.960409      2.943923
  H      -4.742804     -4.224023      0.569455
  H      -5.642549     -2.764514      0.935827
  H      -5.443292     -2.827338     -1.459531
  H      -3.731151     -3.240863     -1.408343
  H      -4.070418     -0.821193     -1.993711
  H      -4.952361     -0.581042     -0.492301
  H      -2.890490      0.026511      0.386643
  H      -1.999002     -0.709837     -0.936657
  H      -1.965722     -2.859274      0.034793
  H      -1.558479     -1.761444      1.352007
  H     -11.014469      0.895019      8.578019
  H     -10.484753      0.245592     10.146253
  H     -12.193911      0.150122      9.675857
  H     -11.623490     -1.446916      7.821029
  H     -11.096595     -2.090373      9.384234
  H      -8.762766     -1.273455      8.937501
  H      -9.294377     -0.638579      7.357793
  H      -8.970508     -4.770230      6.576973
  H      -6.876764     -5.868732      6.174257
  H      -6.075727     -4.282181      6.146989
  H      -7.929897     -6.813134      4.023620
  H      -9.028255     -5.522067      4.443036
  H      -9.260612     -6.314472      2.024925
  H      -7.673075     -5.625046      1.705414
  H      -8.887934     -3.719620      1.192658
  H     -10.282481     -4.200476      2.157548
  H      -9.390238     -3.300169      4.171384
  H      -8.864089     -2.131337      2.968638
  H      -6.979656     -2.654105      4.409482
  H      -6.652149     -3.297437      2.798907
  H      -4.745549      3.548583      7.458686
  H      -2.981384      3.591918      7.260994
  H      -3.692279      2.974010      8.768413
  H      -4.712003      1.042619      7.483675
  H      -3.981525      1.657392      5.986216
  H      -2.418790      0.720978      8.465255
  H      -1.689986      1.345680      6.963982
  H      -2.741287     -2.506714      5.665885
  H       0.173403     -2.906596      5.734051
  H      -0.726655     -3.327086      4.261304
  H      -2.242369     -3.810155      7.670708
  H      -1.690252     -5.469519      7.849361
  H      -0.058039     -2.904735      8.159465
  H      -0.281891     -4.229696      9.293819
  H       1.820651     -4.909739      8.548883
  H       1.720337     -3.942995      7.083115
  H       0.321258     -6.640666      7.492817
  H       1.789653     -6.388723      6.551522
  H      -0.340387     -6.475602      5.170165
  H       0.662626     -5.064507      4.887568
  N      -4.498580     -2.972909      5.144096
  N      -4.985030     -1.701191      5.523996
  H      -5.168367     -1.085405      4.709264
  H      -5.881266     -1.840730      6.088971
  H      -4.280547     -1.196953      6.115750
