104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.012806487604
  N      -2.970161     -3.716901      2.299306
  C      -2.543984     -4.803687      1.425481
  C      -2.254791     -6.071003      2.227087
  N      -3.382312     -6.402248      3.100003
  C      -4.510762     -7.009947      2.396755
  C      -5.848975     -6.772472      3.148599
  N      -5.913406     -5.491839      3.845796
  Mo     -4.130175     -4.545763      3.866857
  N      -2.949069     -5.014569      5.375636
  C      -2.277310     -6.309173      5.318872
  C      -2.932791     -7.205197      4.245426
  H      -2.345075     -6.833442      6.281672
  H      -1.208729     -6.179941      5.095045
  H      -3.825979     -7.674078      4.671048
  H      -2.239545     -7.997811      3.940173
  H      -6.665596     -6.852304      2.402541
  H      -6.009892     -7.604548      3.858351
  H      -4.588037     -6.533917      1.413868
  H      -4.372569     -8.086777      2.238955
  H      -1.636353     -4.534427      0.869939
  H      -3.329656     -5.015910      0.673908
  H      -1.405542     -5.851163      2.876266
  H      -1.999153     -6.896496      1.553179
  C      -3.866879     -1.014554     -0.275229
  C      -3.369251     -2.377627      0.191548
  C      -3.832788     -2.759215      1.621179
  C      -5.237750     -3.384932      1.754078
  N      -6.281372     -2.562450      2.307301
  C      -6.627337     -1.304808      1.709714
  C      -7.351806     -1.217432      0.515956
  C      -7.732122      0.011172     -0.001316
  C      -7.410159      1.181342      0.657644
  C      -6.696629      1.116540      1.853065
  S      -6.252993      2.550830      2.756138
  C      -6.301359     -0.118150      2.372482
  C      -9.303732     -5.838955      5.756322
  C      -8.103939     -6.303040      4.930284
  C      -7.103321     -5.183816      4.663559
  C      -7.629610     -3.870779      4.172709
  N      -7.415803     -2.939748      5.285525
  C      -7.602941     -1.564275      5.241982
  C      -8.536277     -0.925080      4.410649
  C      -8.811769      0.425232      4.546236
  C      -8.157344      1.195056      5.486243
  C      -7.192245      0.596773      6.297164
  S      -6.284893      1.506757      7.489745
  C      -6.915602     -0.760852      6.169186
  C      -1.269135     -5.354239      8.442045
  C      -1.408985     -4.308800      7.335835
  C      -2.756717     -4.194896      6.560923
  C      -3.984552     -4.345333      7.516721
  N      -5.233030     -4.499513      6.754143
  C      -6.028304     -5.573254      7.308624
  C      -5.692831     -6.914187      7.111127
  C      -6.359918     -7.914488      7.809032
  C      -7.362058     -7.605565      8.705828
  C      -7.731378     -6.271448      8.900080
  S      -8.988290     -5.784155      9.998837
  C      -7.059694     -5.270049      8.192114
  H      -3.470850     -0.798756     -1.262073
  H      -3.542889     -0.235077      0.413061
  H      -4.954903     -0.996556     -0.320630
  H      -2.277566     -2.367168      0.195361
  H      -3.698291     -3.141185     -0.517823
  H      -3.778153     -1.812525      2.197737
  H      -5.577851     -3.855555      0.791437
  H      -5.003819     -4.193489      2.489458
  H      -5.862654     -2.305945      3.193095
  H      -7.603199     -2.144379      0.014680
  H      -8.283219      0.048482     -0.927581
  H      -7.708398      2.134098      0.248604
  H      -6.763102      3.454718      1.912821
  H      -5.726852     -0.136365      3.307347
  H      -9.923133     -6.684916      6.031900
  H      -9.911658     -5.137757      5.188433
  H      -8.966682     -5.328647      6.657265
  H      -8.486590     -6.721469      3.989331
  H      -7.607798     -7.121187      5.464031
  H      -6.624238     -4.856555      5.570694
  H      -8.642179     -3.822994      3.716604
  H      -6.802775     -3.644815      3.505013
  H      -6.491596     -3.290242      5.442333
  H      -9.055867     -1.526490      3.668765
  H      -9.556685      0.873943      3.909150
  H      -8.392701      2.241241      5.593585
  H      -6.950321      2.660776      7.388358
  H      -6.179682     -1.232966      6.831533
  H      -1.476652     -6.361363      8.094545
  H      -1.924162     -5.125237      9.277529
  H      -0.244331     -5.323743      8.800702
  H      -1.238623     -3.327138      7.782129
  H      -0.630413     -4.454021      6.583833
  H      -2.782251     -3.140908      6.192758
  H      -3.830768     -5.216818      8.161277
  H      -4.047416     -3.458970      8.169253
  H      -4.756372     -4.823654      5.876729
  H      -4.881639     -7.151654      6.428195
  H      -6.073534     -8.944148      7.663437
  H      -7.847192     -8.391766      9.263341
  H      -9.244604     -6.988894     10.522958
  H      -7.305478     -4.220544      8.343146
  N      -5.022436     -3.071565      5.118860
  N      -5.546901     -2.205042      5.854780
  H      -4.845480     -1.559654      6.234463
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.155033149162
  N      -2.907560     -3.782676      2.244507
  C      -2.525123     -4.903615      1.388822
  C      -2.264002     -6.158529      2.216013
  N      -3.391457     -6.437151      3.113992
  C      -4.538183     -7.032100      2.440145
  C      -5.858462     -6.748947      3.188255
  N      -5.906229     -5.454556      3.859342
  Mo     -4.067262     -4.536450      3.848553
  N      -2.882106     -5.001476      5.355612
  C      -2.251947     -6.319689      5.321609
  C      -2.949345     -7.223529      4.278132
  H      -2.323184     -6.818560      6.297990
  H      -1.182317     -6.228775      5.081416
  H      -3.850791     -7.655013      4.726530
  H      -2.282988     -8.044167      3.984925
  H      -6.672553     -6.829525      2.440022
  H      -6.039351     -7.559930      3.917538
  H      -4.610402     -6.577683      1.446258
  H      -4.427084     -8.116173      2.308117
  H      -1.616924     -4.674659      0.814847
  H      -3.326290     -5.110202      0.652374
  H      -1.399308     -5.947700      2.849240
  H      -2.041401     -7.008616      1.559923
  C      -3.754735     -1.120000     -0.390545
  C      -3.292474     -2.485476      0.106944
  C      -3.751181     -2.815595      1.550349
  C      -5.174428     -3.395484      1.713083
  N      -6.208092     -2.537748      2.255198
  C      -6.591959     -1.281848      1.685592
  C      -7.316571     -1.187242      0.492019
  C      -7.733399      0.044271      0.007557
  C      -7.451093      1.206786      0.702704
  C      -6.742934      1.129405      1.902488
  S      -6.354427      2.548983      2.855505
  C      -6.311147     -0.108562      2.385727
  C      -9.395240     -6.000294      5.588503
  C      -8.123642     -6.377885      4.820364
  C      -7.167646     -5.203904      4.626188
  C      -7.721319     -3.905854      4.112185
  N      -7.626301     -3.016795      5.263530
  C      -7.798131     -1.643062      5.297130
  C      -8.594373     -0.873911      4.436492
  C      -8.817136      0.475876      4.687238
  C      -8.234410      1.109018      5.774304
  C      -7.403541      0.361169      6.611368
  S      -6.548786      1.001416      7.992154
  C      -7.195104     -0.973684      6.369998
  C      -1.180330     -5.287867      8.419299
  C      -1.303776     -4.273000      7.282270
  C      -2.655157     -4.148938      6.517417
  C      -3.878289     -4.239122      7.492355
  N      -5.133062     -4.388848      6.741233
  C      -5.970065     -5.420148      7.305334
  C      -5.683796     -6.778339      7.141403
  C      -6.407090     -7.735907      7.845258
  C      -7.419257     -7.364399      8.710057
  C      -7.735342     -6.010158      8.862992
  S      -9.001581     -5.432659      9.902617
  C      -7.004810     -5.055193      8.155755
  H      -3.362823     -0.941200     -1.388153
  H      -3.399967     -0.331722      0.274137
  H      -4.843073     -1.069344     -0.425899
  H      -2.199901     -2.507891      0.099337
  H      -3.651886     -3.257901     -0.579348
  H      -3.662795     -1.857301      2.101869
  H      -5.539374     -3.879259      0.769223
  H      -4.954234     -4.190994      2.464877
  H      -5.794526     -2.265977      3.141431
  H      -7.536656     -2.107968     -0.037138
  H      -8.282464      0.090962     -0.921379
  H      -7.778739      2.162412      0.319680
  H      -6.889306      3.461852      2.035198
  H      -5.753811     -0.145135      3.327188
  H      -9.978658     -6.888609      5.810493
  H     -10.011969     -5.321162      5.000938
  H      -9.143542     -5.492970      6.525633
  H      -8.426125     -6.797004      3.850345
  H      -7.616488     -7.178881      5.370373
  H      -6.764707     -4.872800      5.568604
  H      -8.694302     -3.861153      3.580090
  H      -6.853931     -3.654240      3.513786
  H      -6.719620     -3.359213      5.497652
  H      -9.049026     -1.364973      3.579101
  H      -9.458644      1.033428      4.021411
  H      -8.421513      2.154182      5.968218
  H      -7.096351      2.221748      7.997634
  H      -6.567574     -1.543887      7.062514
  H      -1.417157     -6.301029      8.104817
  H      -1.822089     -5.016945      9.254410
  H      -0.150535     -5.273829      8.769302
  H      -1.104002     -3.281713      7.696315
  H      -0.535419     -4.461273      6.527730
  H      -2.657774     -3.108679      6.116311
  H      -3.739891     -5.093996      8.163209
  H      -3.917307     -3.329717      8.117080
  H      -4.677048     -4.751212      5.873554
  H      -4.868804     -7.063246      6.480691
  H      -6.160884     -8.781232      7.727968
  H      -7.954146     -8.117013      9.271376
  H      -9.332159     -6.609937     10.450459
  H      -7.213150     -3.993046      8.275482
  N      -4.869395     -2.978208      5.038740
  N      -5.316453     -2.030639      5.716266
  H      -4.591473     -1.377020      6.064910
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.218372897556
  N      -2.912099     -3.777479      2.247234
  C      -2.528329     -4.906617      1.392754
  C      -2.277081     -6.156629      2.226445
  N      -3.415568     -6.429342      3.126739
  C      -4.568070     -7.030375      2.451681
  C      -5.883046     -6.748897      3.202324
  N      -5.927120     -5.449958      3.869168
  Mo     -4.081153     -4.516846      3.849047
  N      -2.904286     -4.984616      5.367113
  C      -2.280060     -6.309094      5.339765
  C      -2.978863     -7.213156      4.301346
  H      -2.357615     -6.805818      6.318092
  H      -1.207241     -6.223424      5.104129
  H      -3.884498     -7.638789      4.750012
  H      -2.315421     -8.039792      4.011811
  H      -6.699549     -6.835352      2.458672
  H      -6.059142     -7.556772      3.936248
  H      -4.638062     -6.582302      1.453424
  H      -4.454647     -8.116948      2.326420
  H      -1.613307     -4.685583      0.822452
  H      -3.324145     -5.112152      0.650761
  H      -1.412765     -5.946908      2.865139
  H      -2.053878     -7.013816      1.576339
  C      -3.705438     -1.116093     -0.408166
  C      -3.260656     -2.486028      0.099048
  C      -3.740361     -2.802232      1.536379
  C      -5.173977     -3.362024      1.680407
  N      -6.212974     -2.484503      2.191903
  C      -6.576552     -1.239075      1.597859
  C      -7.247271     -1.168512      0.369790
  C      -7.650881      0.057109     -0.146520
  C      -7.410552      1.233725      0.551238
  C      -6.759663      1.174954      1.787847
  S      -6.431126      2.607888      2.749994
  C      -6.340895     -0.057048      2.302368
  C      -9.404254     -6.016614      5.631363
  C      -8.144893     -6.387855      4.837383
  C      -7.201011     -5.206597      4.648935
  C      -7.789224     -3.893971      4.164062
  N      -7.691188     -3.004261      5.337340
  C      -7.862153     -1.640626      5.361128
  C      -8.635123     -0.852001      4.496168
  C      -8.815136      0.505628      4.755126
  C      -8.204849      1.123132      5.845754
  C      -7.394415      0.346630      6.682936
  S      -6.484515      0.939647      8.054972
  C      -7.239514     -0.997847      6.441164
  C      -1.189063     -5.286073      8.419217
  C      -1.318664     -4.258623      7.292264
  C      -2.672543     -4.132542      6.538654
  C      -3.887092     -4.246306      7.530073
  N      -5.150393     -4.411331      6.794667
  C      -5.956880     -5.468931      7.351352
  C      -5.641872     -6.819942      7.157370
  C      -6.342545     -7.807212      7.846283
  C      -7.362486     -7.471995      8.724234
  C      -7.705334     -6.124804      8.905162
  S      -8.988690     -5.591973      9.955849
  C      -6.995083     -5.138187      8.215993
  H      -3.299737     -0.941721     -1.405692
  H      -3.350139     -0.325550      0.259162
  H      -4.795731     -1.051919     -0.457425
  H      -2.165468     -2.520506      0.104296
  H      -3.619550     -3.260378     -0.589831
  H      -3.651799     -1.844728      2.085835
  H      -5.534069     -3.845041      0.742747
  H      -4.973493     -4.165209      2.433864
  H      -5.834914     -2.198070      3.094703
  H      -7.435974     -2.097806     -0.162551
  H      -8.158166      0.090582     -1.104293
  H      -7.729351      2.185947      0.142007
  H      -6.934989      3.509043      1.891511
  H      -5.838390     -0.085772      3.272563
  H      -9.986581     -6.910907      5.853168
  H     -10.033459     -5.328126      5.061422
  H      -9.138682     -5.519842      6.575181
  H      -8.456846     -6.795872      3.864629
  H      -7.627066     -7.195199      5.370711
  H      -6.792257     -4.892029      5.598618
  H      -8.764888     -3.854992      3.648109
  H      -6.945254     -3.616734      3.548343
  H      -6.766983     -3.306836      5.600300
  H      -9.100804     -1.324558      3.632732
  H      -9.438909      1.088717      4.087479
  H      -8.353147      2.179158      6.037576
  H      -6.972604      2.189622      8.073479
  H      -6.627698     -1.595985      7.129233
  H      -1.426163     -6.300610      8.095179
  H      -1.830053     -5.026411      9.263417
  H      -0.154884     -5.276509      8.769309
  H      -1.118723     -3.267908      7.714549
  H      -0.550413     -4.437679      6.531192
  H      -2.678636     -3.094993      6.145264
  H      -3.723500     -5.111150      8.185506
  H      -3.938415     -3.346529      8.169837
  H      -4.701524     -4.739746      5.905843
  H      -4.825270     -7.076596      6.485181
  H      -6.075958     -8.849280      7.706057
  H      -7.884217     -8.248645      9.272760
  H      -9.295462     -6.791059     10.478780
  H      -7.227670     -4.082200      8.356425
  N      -4.846066     -2.907820      4.946804
  N      -5.258654     -1.903887      5.516626
  H      -4.548814     -1.227560      5.855344
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.261403338974
  N      -2.917769     -3.767714      2.257366
  C      -2.532158     -4.895076      1.391016
  C      -2.286743     -6.146848      2.217194
  N      -3.434124     -6.423355      3.119625
  C      -4.590436     -7.027493      2.439318
  C      -5.895707     -6.758178      3.197985
  N      -5.934260     -5.460985      3.871215
  Mo     -4.089703     -4.505291      3.852316
  N      -2.913658     -4.987111      5.369527
  C      -2.296110     -6.317700      5.336583
  C      -2.998456     -7.213760      4.298143
  H      -2.374871     -6.819064      6.313625
  H      -1.221466     -6.234723      5.101564
  H      -3.906524     -7.638775      4.744539
  H      -2.337959     -8.042739      4.002656
  H      -6.716365     -6.844918      2.460433
  H      -6.064701     -7.569512      3.929771
  H      -4.659661     -6.576731      1.441018
  H      -4.470124     -8.114574      2.310254
  H      -1.612316     -4.674401      0.824814
  H      -3.323392     -5.093170      0.642810
  H      -1.422474     -5.944410      2.862336
  H      -2.063107     -7.005250      1.565850
  C      -3.661487     -1.078000     -0.390219
  C      -3.235647     -2.457443      0.112486
  C      -3.734799     -2.775578      1.540250
  C      -5.181698     -3.316991      1.662793
  N      -6.224650     -2.431905      2.162651
  C      -6.571132     -1.193764      1.556246
  C      -7.192919     -1.136909      0.300224
  C      -7.584967      0.087561     -0.232714
  C      -7.383970      1.271032      0.475078
  C      -6.785075      1.220157      1.741179
  S      -6.512106      2.657801      2.721220
  C      -6.376442     -0.009746      2.273049
  C      -9.396902     -6.085656      5.644594
  C      -8.142590     -6.433277      4.829962
  C      -7.215542     -5.238094      4.658649
  C      -7.839492     -3.916733      4.202340
  N      -7.744580     -3.047007      5.401640
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  C      -8.826845      0.461643      4.773138
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  C      -7.379773      0.312978      6.693306
  S      -6.412882      0.914901      8.029255
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  C      -1.173375     -5.304353      8.401999
  C      -1.313806     -4.268851      7.281997
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  N      -5.150146     -4.419594      6.837754
  C      -5.948277     -5.474305      7.403833
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  C      -6.344029     -7.811146      7.906576
  C      -7.370954     -7.466225      8.779583
  C      -7.708198     -6.114594      8.952588
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  C      -6.987889     -5.131430      8.264777
  H      -3.242015     -0.897787     -1.385236
  H      -3.305079     -0.292369      0.287318
  H      -4.752376     -0.997305     -0.453476
  H      -2.138435     -2.504305      0.129498
  H      -3.593832     -3.226235     -0.586911
  H      -3.646390     -1.825867      2.099798
  H      -5.540666     -3.789971      0.727639
  H      -5.000712     -4.134351      2.403853
  H      -5.880978     -2.143551      3.080759
  H      -7.353585     -2.068380     -0.242263
  H      -8.054548      0.117683     -1.213692
  H      -7.695720      2.222742      0.050679
  H      -6.989122      3.553959      1.835851
  H      -5.921609     -0.040104      3.267066
  H      -9.971391     -6.992350      5.855370
  H     -10.041501     -5.389813      5.095214
  H      -9.129117     -5.606872      6.599747
  H      -8.455814     -6.825804      3.850218
  H      -7.611354     -7.246178      5.343897
  H      -6.808027     -4.944222      5.619815
  H      -8.815535     -3.888386      3.698678
  H      -7.019605     -3.597265      3.568088
  H      -6.806473     -3.307074      5.695788
  H      -9.163616     -1.376532      3.674505
  H      -9.442204      1.052085      4.098292
  H      -8.301798      2.156937      6.012833
  H      -6.860091      2.185424      8.023103
  H      -6.658304     -1.656157      7.166783
  H      -1.418749     -6.320164      8.076020
  H      -1.803923     -5.050095      9.259876
  H      -0.132351     -5.304146      8.743442
  H      -1.104028     -3.278344      7.706361
  H      -0.552553     -4.446391      6.509674
  H      -2.682701     -3.101558      6.158155
  H      -3.700546     -5.116104      8.212118
  H      -3.920686     -3.349352      8.200485
  H      -4.709840     -4.739174      5.940269
  H      -4.819011     -7.093963      6.545523
  H      -6.082398     -8.859023      7.771257
  H      -7.903756     -8.239974      9.328265
  H      -9.324660     -6.767293     10.511479
  H      -7.220456     -4.073349      8.397324
  N      -4.808039     -2.885904      4.873506
  N      -5.189265     -1.858098      5.373921
  H      -4.492259     -1.162850      5.708448
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.293202188145
  N      -2.940723     -3.751078      2.275786
  C      -2.548121     -4.872265      1.398049
  C      -2.303694     -6.126525      2.215380
  N      -3.457974     -6.410762      3.115667
  C      -4.612789     -7.019055      2.427097
  C      -5.911387     -6.765843      3.192468
  N      -5.947296     -5.471631      3.874202
  Mo     -4.113516     -4.491021      3.860987
  N      -2.938846     -4.982694      5.377082
  C      -2.322196     -6.315246      5.336784
  C      -3.022675     -7.205676      4.296547
  H      -2.400919     -6.821828      6.311734
  H      -1.246449     -6.229838      5.104030
  H      -3.931782     -7.634236      4.738822
  H      -2.361771     -8.033326      3.995021
  H      -6.736324     -6.853275      2.460919
  H      -6.071412     -7.582202      3.920316
  H      -4.680126     -6.563620      1.430040
  H      -4.480807     -8.105048      2.291993
  H      -1.624390     -4.646855      0.838268
  H      -3.332979     -5.064391      0.642095
  H      -1.442078     -5.930104      2.868156
  H      -2.075794     -6.984176      1.562988
  C      -3.628203     -1.033485     -0.361926
  C      -3.221804     -2.420943      0.136597
  C      -3.745519     -2.743583      1.551941
  C      -5.204274     -3.269462      1.647511
  N      -6.249612     -2.378601      2.131743
  C      -6.568296     -1.150815      1.496251
  C      -7.134997     -1.116823      0.212538
  C      -7.503105      0.101772     -0.352418
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  C      -6.793933      1.265456      1.641603
  S      -6.568289      2.718068      2.617595
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  C      -9.388376     -6.125271      5.674483
  C      -8.147822     -6.460836      4.833820
  C      -7.224921     -5.261266      4.673645
  C      -7.869428     -3.928340      4.249992
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  C      -8.815588      0.431692      4.796903
  C      -8.152061      1.070919      5.851648
  C      -7.354553      0.300030      6.711423
  S      -6.347279      0.915951      8.015673
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  C      -1.161368     -5.322587      8.376260
  C      -1.323908     -4.273851      7.271199
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  C      -3.878035     -4.262670      7.597793
  N      -5.164368     -4.444196      6.891520
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  C      -7.355325     -7.512541      8.831677
  C      -7.701603     -6.163176      9.007118
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  C      -6.984178     -5.170989      8.326363
  H      -3.191204     -0.846460     -1.350530
  H      -3.275462     -0.253918      0.327273
  H      -4.717833     -0.938100     -0.443831
  H      -2.123994     -2.477898      0.169781
  H      -3.574033     -3.183398     -0.574827
  H      -3.661928     -1.801978      2.123664
  H      -5.558973     -3.734051      0.710950
  H      -5.043642     -4.102804      2.375462
  H      -5.942235     -2.088054      3.062105
  H      -7.273145     -2.054388     -0.327698
  H      -7.930074      0.120146     -1.355081
  H      -7.629395      2.243751     -0.103682
  H      -7.006384      3.600235      1.694265
  H      -6.003736      0.020404      3.223375
  H      -9.961950     -7.037084      5.877350
  H     -10.043561     -5.417996      5.149611
  H      -9.108945     -5.667336      6.637032
  H      -8.472931     -6.835395      3.850499
  H      -7.608590     -7.282960      5.325803
  H      -6.813573     -4.993978      5.643254
  H      -8.849364     -3.905955      3.760697
  H      -7.076309     -3.571518      3.594932
  H      -6.831798     -3.310935      5.792747
  H      -9.191479     -1.415117      3.726507
  H      -9.421319      1.024553      4.112288
  H      -8.243551      2.146882      5.990707
  H      -6.763008      2.200179      7.977204
  H      -6.672347     -1.680477      7.220834
  H      -1.410635     -6.337562      8.043845
  H      -1.777525     -5.083147      9.251047
  H      -0.113485     -5.327706      8.702952
  H      -1.107415     -3.286088      7.702416
  H      -0.573283     -4.440543      6.484066
  H      -2.713497     -3.101938      6.182300
  H      -3.684155     -5.134247      8.240489
  H      -3.918170     -3.368270      8.243661
  H      -4.733157     -4.744943      5.984092
  H      -4.799324     -7.120558      6.601547
  H      -6.053697     -8.897057      7.822684
  H      -7.888504     -8.292234      9.374952
  H      -9.332534     -6.833802     10.547857
  H      -7.228442     -4.115175      8.458577
  N      -4.790251     -2.876976      4.800544
  N      -5.157918     -1.826375      5.254253
  H      -4.477707     -1.109729      5.583177
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.317811016228
  N      -2.964338     -3.738449      2.295516
  C      -2.564275     -4.850943      1.406407
  C      -2.319740     -6.109664      2.213047
  N      -3.479393     -6.402240      3.108741
  C      -4.630466     -7.012490      2.411174
  C      -5.922886     -6.775098      3.184133
  N      -5.954717     -5.485275      3.875340
  Mo     -4.136553     -4.480969      3.870003
  N      -2.963166     -4.982878      5.382718
  C      -2.347304     -6.316660      5.333585
  C      -3.045293     -7.201682      4.290340
  H      -2.425529     -6.828482      6.306077
  H      -1.270909     -6.228378      5.103164
  H      -3.955069     -7.634439      4.727870
  H      -2.383779     -8.027295      3.982625
  H      -6.753531     -6.861166      2.459766
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  H      -4.695906     -6.550648      1.416499
  H      -4.486462     -8.096547      2.268147
  H      -1.637304     -4.618699      0.853952
  H      -3.342658     -5.036067      0.642392
  H      -1.461274     -5.920499      2.873282
  H      -2.087332     -6.965250      1.558700
  C      -3.579796     -0.988894     -0.328692
  C      -3.200481     -2.385177      0.166225
  C      -3.754062     -2.714236      1.566809
  C      -5.225384     -3.222996      1.633439
  N      -6.271606     -2.328563      2.106615
  C      -6.571320     -1.108619      1.449678
  C      -7.091927     -1.091065      0.145662
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  S      -6.637134      2.768720      2.546655
  C      -6.444235      0.090743      2.158420
  C      -9.371777     -6.161967      5.702627
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  C      -7.222833     -5.284457      4.687829
  C      -7.881893     -3.942292      4.298925
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  C      -7.328400      0.296884      6.703344
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  N      -5.175700     -4.470299      6.941409
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  S      -9.035716     -5.657808     10.074043
  C      -6.983426     -5.200062      8.383103
  H      -3.120077     -0.796945     -1.307398
  H      -3.231339     -0.217864      0.373749
  H      -4.665826     -0.875178     -0.433979
  H      -2.103412     -2.454790      0.219660
  H      -3.545204     -3.139094     -0.558977
  H      -3.675289     -1.782029      2.153020
  H      -5.575654     -3.678147      0.692637
  H      -5.086954     -4.074121      2.346348
  H      -5.997528     -2.039972      3.048164
  H      -7.208428     -2.031406     -0.395570
  H      -7.836077      0.133427     -1.458527
  H      -7.592819      2.267334     -0.213404
  H      -7.046225      3.640669      1.597956
  H      -6.082056      0.073092      3.189952
  H      -9.946005     -7.076934      5.896463
  H     -10.035102     -5.442614      5.203386
  H      -9.079341     -5.726694      6.671410
  H      -8.485303     -6.841019      3.850671
  H      -7.600930     -7.318146      5.305678
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  H      -8.868365     -3.928449      3.825618
  H      -7.119762     -3.549647      3.622659
  H      -6.843262     -3.320572      5.880129
  H      -9.213996     -1.475085      3.776355
  H      -9.410451      0.974892      4.103314
  H      -8.198106      2.133439      5.931887
  H      -6.680846      2.235909      7.882998
  H      -6.668281     -1.682102      7.262700
  H      -1.394400     -6.354910      8.008558
  H      -1.741176     -5.115939      9.236574
  H      -0.087509     -5.348509      8.653229
  H      -1.107619     -3.296300      7.690803
  H      -0.593353     -4.436678      6.451814
  H      -2.744339     -3.106317      6.201434
  H      -3.667639     -5.152822      8.266567
  H      -3.911710     -3.387379      8.278941
  H      -4.754412     -4.756078      6.027758
  H      -4.795077     -7.152831      6.659126
  H      -6.054179     -8.928865      7.875953
  H      -7.897346     -8.324491      9.419936
  H      -9.352836     -6.870641     10.580903
  H      -7.231927     -4.144986      8.513430
  N      -4.772613     -2.883167      4.731207
  N      -5.133514     -1.813752      5.154639
  H      -4.464161     -1.085519      5.474985
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.336608648113
  N      -2.991671     -3.729384      2.315573
  C      -2.582767     -4.832259      1.417261
  C      -2.336058     -6.095829      2.213778
  N      -3.499758     -6.396637      3.102854
  C      -4.645144     -7.007486      2.395692
  C      -5.933194     -6.784414      3.175412
  N      -5.960965     -5.499296      3.875962
  Mo     -4.162011     -4.472941      3.879936
  N      -2.989686     -4.982571      5.388582
  C      -2.373634     -6.316610      5.331322
  C      -3.067807     -7.198561      4.285229
  H      -2.450911     -6.832317      6.301883
  H      -1.296917     -6.224796      5.103390
  H      -3.977637     -7.635871      4.718393
  H      -2.404801     -8.021773      3.973178
  H      -6.770011     -6.867992      2.458567
  H      -6.075956     -7.611518      3.894122
  H      -4.708370     -6.538461      1.404033
  H      -4.489188     -8.089063      2.244087
  H      -1.653392     -4.591234      0.872497
  H      -3.354468     -5.011745      0.645329
  H      -1.480993     -5.913335      2.880713
  H      -2.098364     -6.948792      1.557560
  C      -3.535496     -0.945421     -0.288322
  C      -3.181857     -2.350672      0.198828
  C      -3.764613     -2.688571      1.583489
  C      -5.247139     -3.179793      1.619468
  N      -6.291596     -2.283118      2.084012
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  C      -7.389969      0.140457     -0.519343
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  C      -6.840208      1.343852      1.501954
  S      -6.706006      2.813455      2.477071
  C      -6.480007      0.134529      2.111569
  C      -9.357054     -6.185950      5.727557
  C      -8.147614     -6.501895      4.838046
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  C      -7.879894     -3.952457      4.348526
  N      -7.786692     -3.147250      5.592581
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  C      -2.738950     -4.141810      6.591328
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  C      -7.709093     -6.228354      9.105310
  S      -9.053211     -5.695797     10.111934
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  H      -3.053774     -0.746540     -1.255558
  H      -3.192254     -0.185037      0.428804
  H      -4.617393     -0.814862     -0.415807
  H      -2.086453     -2.432180      0.271818
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  H      -7.747442      0.143213     -1.550509
  H      -7.560938      2.285796     -0.314263
  H      -7.087647      3.675542      1.506929
  H      -6.156724      0.122654      3.155818
  H      -9.936417     -7.100741      5.910079
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  H      -8.502524     -6.834122      3.849407
  H      -7.601359     -7.346490      5.282860
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  H      -8.873616     -3.947334      3.890411
  H      -7.149446     -3.526143      3.653249
  H      -6.849284     -3.337384      5.966819
  H      -9.223431     -1.539373      3.825769
  H      -9.394483      0.918916      4.086489
  H      -8.154641      2.116592      5.865142
  H      -6.612894      2.274512      7.777101
  H      -6.658419     -1.675090      7.305186
  H      -1.373165     -6.366840      7.968868
  H      -1.698845     -5.143788      9.216460
  H      -0.057787     -5.361323      8.595025
  H      -1.107957     -3.302724      7.673642
  H      -0.615491     -4.427394      6.413995
  H      -2.778768     -3.109427      6.218536
  H      -3.649382     -5.170270      8.292092
  H      -3.902509     -3.405574      8.311374
  H      -4.775355     -4.768984      6.073066
  H      -4.792866     -7.182423      6.711661
  H      -6.059391     -8.959712      7.917522
  H      -7.909830     -8.359422      9.453214
  H      -9.374879     -6.913657     10.605897
  H      -7.234182     -4.176497      8.571116
  N      -4.764283     -2.890427      4.669038
  N      -5.123112     -1.805396      5.072541
  H      -4.455279     -1.075240      5.381710
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7125.732228764085
  N      -3.018446     -3.727190      2.334099
  C      -2.600124     -4.820031      1.428715
  C      -2.350820     -6.088465      2.216238
  N      -3.518138     -6.396140      3.097125
  C      -4.657232     -7.005054      2.379791
  C      -5.942270     -6.794068      3.165302
  N      -5.965050     -5.514053      3.875397
  Mo     -4.186601     -4.468408      3.889380
  N      -3.015286     -4.984565      5.393777
  C      -2.400036     -6.319061      5.329418
  C      -3.090609     -7.199116      4.280632
  H      -2.476792     -6.837375      6.298593
  H      -1.323031     -6.224879      5.104105
  H      -4.000836     -7.639772      4.709500
  H      -2.426314     -8.020831      3.966620
  H      -6.785494     -6.873218      2.456087
  H      -6.077864     -7.626423      3.879162
  H      -4.717854     -6.527699      1.391918
  H      -4.491064     -8.083929      2.218776
  H      -1.668815     -4.569243      0.891855
  H      -3.365035     -4.995038      0.649034
  H      -1.498843     -5.912605      2.888900
  H      -2.108108     -6.938597      1.558049
  C      -3.484807     -0.905761     -0.243176
  C      -3.158688     -2.320744      0.233317
  C      -3.771676     -2.668998      1.600810
  C      -5.265014     -3.140685      1.604227
  N      -6.306195     -2.241977      2.063124
  C      -6.579522     -1.037365      1.369984
  C      -7.014809     -1.048069      0.034672
  C      -7.347218      0.154162     -0.586713
  C      -7.278654      1.367672      0.100309
  C      -6.874448      1.374283      1.443117
  S      -6.788363      2.850000      2.416184
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  C      -9.344838     -6.201663      5.745791
  C      -8.151784     -6.510549      4.833736
  C      -7.204023     -5.319618      4.713917
  C      -7.865750     -3.959631      4.398020
  N      -7.780468     -3.175226      5.650733
  C      -7.957485     -1.803044      5.630042
  C      -8.713061     -1.086059      4.686721
  C      -8.783749      0.301764      4.793429
  C      -8.071236      1.008810      5.767431
  C      -7.275875      0.296635      6.678237
  S      -6.181963      1.029209      7.854920
  C      -7.252411     -1.095326      6.634785
  C      -1.088451     -5.361088      8.267722
  C      -1.340371     -4.286039      7.207213
  C      -2.757545     -4.147151      6.600147
  C      -3.869258     -4.312918      7.691687
  N      -5.189777     -4.519484      7.041129
  C      -5.935392     -5.591375      7.633683
  C      -5.613634     -6.942277      7.428586
  C      -6.332985     -7.934437      8.095591
  C      -7.379580     -7.602762      8.955487
  C      -7.716898     -6.254623      9.146610
  S      -9.071792     -5.725628     10.144017
  C      -6.981234     -5.254830      8.494159
  H      -2.980169     -0.699554     -1.197225
  H      -3.147021     -0.158238      0.490041
  H      -4.561524     -0.757886     -0.392925
  H      -2.065784     -2.415405      0.326092
  H      -3.485929     -3.052312     -0.522597
  H      -3.704057     -1.757574      2.219268
  H      -5.602349     -3.573803      0.648574
  H      -5.179117     -4.028570      2.284270
  H      -6.092348     -1.964519      3.024522
  H      -7.085762     -1.992606     -0.506551
  H      -7.673714      0.148895     -1.628118
  H      -7.549162      2.298186     -0.399953
  H      -7.149059      3.702812      1.429692
  H      -6.230636      0.167257      3.124394
  H      -9.933785     -7.113583      5.912587
  H     -10.009803     -5.448039      5.302235
  H      -9.021161     -5.824252      6.727170
  H      -8.522870     -6.814821      3.841929
  H      -7.609619     -7.370958      5.252260
  H      -6.782670     -5.148315      5.705915
  H      -8.866878     -3.964074      3.954377
  H      -7.167162     -3.502687      3.686445
  H      -6.852489     -3.360437      6.053487
  H      -9.226459     -1.604635      3.877545
  H      -9.379094      0.859656      4.068605
  H      -8.116212      2.097618      5.798136
  H      -6.560881      2.315094      7.666485
  H      -6.642805     -1.661629      7.347410
  H      -1.343654     -6.373807      7.927864
  H      -1.648042     -5.164552      9.191853
  H      -0.021208     -5.365279      8.530809
  H      -1.104855     -3.305728      7.649557
  H      -0.635454     -4.415176      6.370963
  H      -2.811642     -3.113990      6.231606
  H      -3.627456     -5.185759      8.317369
  H      -3.886775     -3.421524      8.338957
  H      -4.792614     -4.783894      6.118269
  H      -4.795550     -7.206824      6.757969
  H      -6.077179     -8.985013      7.945337
  H      -7.933752     -8.387252      9.472417
  H      -9.403035     -6.948167     10.620286
  H      -7.231688     -4.201189      8.629212
  N      -4.765061     -2.888640      4.620194
  N      -5.122206     -1.790228      5.008599
  H      -4.442773     -1.069316      5.304992
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.345984942925
  N      -2.978768     -3.703529      2.356311
  C      -2.576290     -4.783133      1.431561
  C      -2.331260     -6.064645      2.184180
  N      -3.495585     -6.372219      3.063272
  C      -4.637879     -6.938541      2.328268
  C      -5.928004     -6.736645      3.094009
  N      -5.950205     -5.480403      3.848198
  Mo     -4.142163     -4.458037      3.911524
  N      -2.938604     -5.016470      5.403190
  C      -2.354362     -6.359977      5.283200
  C      -3.068414     -7.208072      4.224863
  H      -2.419544     -6.898412      6.242302
  H      -1.281576     -6.278559      5.034332
  H      -3.977793     -7.651026      4.652767
  H      -2.415123     -8.027524      3.884227
  H      -6.755639     -6.781146      2.365789
  H      -6.089321     -7.589953      3.778362
  H      -4.681610     -6.427207      1.356611
  H      -4.485428     -8.013766      2.135049
  H      -1.647138     -4.530080      0.891713
  H      -3.349910     -4.936667      0.655917
  H      -1.471820     -5.916785      2.854008
  H      -2.103442     -6.901274      1.504242
  C      -3.442451     -0.869347     -0.217618
  C      -3.117799     -2.285419      0.256775
  C      -3.728134     -2.634898      1.625305
  C      -5.225988     -3.106985      1.632440
  N      -6.277803     -2.221382      2.091821
  C      -6.580361     -1.023739      1.398986
  C      -7.026279     -1.060757      0.067654
  C      -7.394796      0.123331     -0.565491
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  C      -6.936135      1.378559      1.446129
  S      -6.882298      2.868918      2.398235
  C      -6.544274      0.194103      2.085850
  C      -9.429306     -6.387587      5.463270
  C      -8.169364     -6.597737      4.611010
  C      -7.247113     -5.369426      4.628061
  C      -7.896801     -3.987444      4.344256
  N      -7.937933     -3.251540      5.635056
  C      -8.119606     -1.882730      5.603868
  C      -8.787104     -1.163454      4.598036
  C      -8.867583      0.223581      4.702624
  C      -8.242271      0.925956      5.737863
  C      -7.530960      0.207464      6.711568
  S      -6.534828      0.924271      7.978121
  C      -7.507653     -1.181883      6.668274
  C      -0.890614     -5.633540      8.151584
  C      -1.147178     -4.499054      7.156707
  C      -2.588685     -4.245373      6.651857
  C      -3.615940     -4.375075      7.819152
  N      -4.965802     -4.452889      7.241861
  C      -5.820481     -5.445693      7.810944
  C      -5.709251     -6.825972      7.575766
  C      -6.563957     -7.706177      8.236780
  C      -7.532701     -7.235953      9.124106
  C      -7.654620     -5.855214      9.343093
  S      -8.895191     -5.139879     10.372294
  C      -6.783383     -4.970994      8.688321
  H      -2.940243     -0.663343     -1.173005
  H      -3.101614     -0.122873      0.514962
  H      -4.519562     -0.719790     -0.364325
  H      -2.025069     -2.383132      0.346423
  H      -3.449152     -3.014869     -0.499608
  H      -3.657467     -1.724704      2.244231
  H      -5.566647     -3.541147      0.678495
  H      -5.134029     -3.992468      2.310429
  H      -6.064873     -1.942151      3.052759
  H      -7.078337     -2.013639     -0.461326
  H      -7.730350      0.096330     -1.603812
  H      -7.651146      2.262276     -0.402179
  H      -7.274740      3.696829      1.402529
  H      -6.247023      0.207886      3.137310
  H      -9.994386     -7.326748      5.532120
  H     -10.092851     -5.627031      5.029074
  H      -9.180376     -6.067191      6.486048
  H      -8.469029     -6.846750      3.579897
  H      -7.622174     -7.472868      5.012794
  H      -6.894572     -5.296134      5.726106
  H      -8.856644     -3.970928      3.817624
  H      -7.140046     -3.493668      3.722278
  H      -7.055980     -3.437661      6.130063
  H      -9.225247     -1.679375      3.743995
  H      -9.395486      0.784196      3.929243
  H      -8.286403      2.014797      5.767572
  H      -6.887065      2.213977      7.764953
  H      -6.962180     -1.751208      7.428700
  H      -1.229011     -6.613195      7.788991
  H      -1.373827     -5.446449      9.119542
  H       0.189918     -5.710820      8.338917
  H      -0.822077     -3.555890      7.623593
  H      -0.508594     -4.631060      6.268946
  H      -2.608673     -3.195064      6.329378
  H      -3.400474     -5.279504      8.408873
  H      -3.525100     -3.500536      8.492351
  H      -4.614770     -4.715807      6.293538
  H      -4.954153     -7.198920      6.883420
  H      -6.476245     -8.775194      8.055503
  H      -8.193537     -7.935964      9.636986
  H      -9.403124     -6.304418     10.838001
  H      -6.861215     -3.889920      8.830131
  N      -4.696835     -2.881216      4.666630
  N      -5.175474     -1.864109      5.141392
  H      -4.592388     -1.086381      5.497982
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658523-3391/orca E -7184.361873413032
  N      -3.027847     -3.681417      2.400082
  C      -2.591754     -4.735381      1.460794
  C      -2.330520     -6.025097      2.196752
  N      -3.499643     -6.365129      3.057327
  C      -4.631257     -6.933347      2.298830
  C      -5.926390     -6.761641      3.077761
  N      -5.959815     -5.517448      3.860734
  Mo     -4.190612     -4.468969      3.931609
  N      -2.981162     -5.045619      5.407864
  C      -2.379859     -6.380318      5.273310
  C      -3.076683     -7.216675      4.204522
  H      -2.440554     -6.933593      6.223381
  H      -1.306921     -6.281806      5.030930
  H      -3.984494     -7.677411      4.617088
  H      -2.411968     -8.023233      3.853934
  H      -6.762220     -6.800963      2.359005
  H      -6.066239     -7.631888      3.743549
  H      -4.677143     -6.404054      1.336722
  H      -4.460326     -8.002523      2.082613
  H      -1.660959     -4.453735      0.937713
  H      -3.350454     -4.889244      0.670048
  H      -1.480028     -5.877466      2.878803
  H      -2.082556     -6.847938      1.506868
  C      -3.458442     -0.791522     -0.115653
  C      -3.133833     -2.216465      0.328781
  C      -3.767203     -2.599297      1.676616
  C      -5.265720     -3.066673      1.636002
  N      -6.310610     -2.180298      2.090979
  C      -6.579942     -0.990802      1.367109
  C      -6.994021     -1.045859      0.023259
  C      -7.337208      0.132662     -0.640263
  C      -7.299973      1.365962      0.011393
  C      -6.912933      1.417101      1.359636
  S      -6.867132      2.921917      2.287731
  C      -6.545156      0.240069      2.030541
  C      -9.386259     -6.278158      5.612081
  C      -8.191021     -6.552493      4.694779
  C      -7.212561     -5.372272      4.691540
  C      -7.852262     -3.977509      4.454532
  N      -7.870145     -3.222813      5.736007
  C      -8.074152     -1.853395      5.647398
  C      -8.800507     -1.234208      4.616494
  C      -8.907665      0.152127      4.607981
  C      -8.254203      0.954819      5.548811
  C      -7.486969      0.344252      6.548617
  S      -6.455843      1.233911      7.677593
  C      -7.436874     -1.053683      6.626427
  C      -0.860914     -5.652127      8.119686
  C      -1.168336     -4.511906      7.140690
  C      -2.627830     -4.290177      6.659186
  C      -3.646239     -4.466809      7.830074
  N      -5.016313     -4.549830      7.267903
  C      -5.850897     -5.554829      7.849142
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  C      -6.557994     -7.840038      8.227963
  C      -7.526187     -7.409013      9.135624
  C      -7.671842     -6.035853      9.392516
  S      -8.920173     -5.380499     10.455324
  C      -6.822984     -5.115896      8.749810
  H      -2.941502     -0.557171     -1.057399
  H      -3.133803     -0.061063      0.642027
  H      -4.533853     -0.644427     -0.278596
  H      -2.042092     -2.310803      0.434464
  H      -3.447525     -2.929780     -0.451771
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  H      -5.581329     -3.479792      0.663756
  H      -5.197033     -3.978166      2.295346
  H      -6.122632     -1.911871      3.062707
  H      -7.045779     -2.005770     -0.490581
  H      -7.650867      0.092765     -1.685889
  H      -7.581151      2.277426     -0.520886
  H      -7.233787      3.738371      1.269964
  H      -6.267550      0.270063      3.086543
  H     -10.000022     -7.183365      5.701800
  H     -10.028601     -5.473146      5.219764
  H      -9.060218     -5.985989      6.623737
  H      -8.556350     -6.772081      3.675320
  H      -7.672073     -7.457859      5.058990
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  H      -8.834020     -3.982101      3.966021
  H      -7.136771     -3.465190      3.791024
  H      -6.979668     -3.388191      6.234279
  H      -9.260286     -1.827278      3.828752
  H      -9.476994      0.633601      3.816010
  H      -8.318423      2.042828      5.485112
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  H      -6.846115     -1.544903      7.400853
  H      -1.173356     -6.638384      7.752097
  H      -1.336440     -5.492649      9.099924
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  H      -0.863076     -3.566384      7.616963
  H      -0.535741     -4.610574      6.241857
  H      -2.672247     -3.235600      6.351668
  H      -3.408703     -5.378263      8.404116
  H      -3.556806     -3.602647      8.513226
  H      -4.697172     -4.796984      6.309656
  H      -4.965699     -7.274877      6.872899
  H      -6.458750     -8.906471      8.016815
  H      -8.171438     -8.135675      9.634498
  H      -9.395317     -6.573016     10.891159
  H      -6.926187     -4.040968      8.913288
  N      -4.715469     -2.903572      4.684522
  N      -5.165451     -1.864181      5.120832
  H      -4.543862     -1.120709      5.465234
