79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.640795208128
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  N      -6.177332     -3.406813      6.577919
  H      -6.929681     -4.081709      6.590593
  H      -6.560303     -2.476942      6.476188
  H      -5.657965     -3.464677      7.443128
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.720665186399
  N      -2.777075     -3.602123      2.405881
  C      -2.175286     -4.537213      1.456848
  C      -2.093491     -5.892919      2.126783
  N      -3.373215     -6.101455      2.823497
  C      -4.420196     -6.464828      1.844247
  C      -5.758493     -6.236643      2.517871
  N      -5.615253     -5.042564      3.348586
  Mo     -4.031685     -4.087305      3.876391
  N      -3.358163     -5.301056      5.266307
  C      -2.698369     -6.593585      5.083884
  C      -3.238560     -7.197993      3.806356
  H      -2.865857     -7.263376      5.933383
  H      -1.611710     -6.418055      5.023551
  H      -4.220598     -7.637329      4.002384
  H      -2.576690     -7.981298      3.418185
  H      -6.551709     -6.093710      1.772383
  H      -6.065969     -7.086385      3.147054
  H      -4.344598     -5.818930      0.964591
  H      -4.300275     -7.507860      1.527091
  H      -1.182791     -4.220066      1.127751
  H      -2.802964     -4.565196      0.552718
  H      -1.282247     -5.886216      2.863560
  H      -1.910077     -6.690849      1.396003
  C      -2.269321     -2.313476      2.298365
  C      -0.912866     -2.064631      2.069124
  C      -0.418104     -0.776780      1.862179
  C       1.030160     -0.624419      1.697942
  O       1.830229     -1.544526      1.665475
  C       1.557013      0.803153      1.563137
  O       2.082320      1.328834      0.643100
  F       1.401958      1.479004      2.748990
  C      -1.304045      0.324286      1.803126
  C      -2.631904      0.123431      2.060875
  C      -3.135888     -1.164985      2.380802
  C      -4.463937     -1.326494      2.792730
  O      -4.868364     -2.418125      3.322487
  C      -6.893117     -4.749751      3.911751
  C      -7.194712     -5.268572      5.177648
  C      -8.438690     -5.027080      5.774290
  C      -8.730642     -5.411980      7.192036
  O      -9.745594     -5.976437      7.558418
  C      -7.727376     -4.877137      8.190648
  O      -6.774351     -4.133747      7.961493
  F      -8.157164     -5.011949      9.474897
  C      -9.425589     -4.337543      5.053669
  C      -9.134805     -3.833327      3.799773
  C      -7.869751     -4.009504      3.218392
  C      -7.572921     -3.393382      1.912100
  O      -8.358096     -2.735331      1.263927
  C      -3.423622     -4.930799      6.611796
  C      -4.025083     -5.764841      7.547406
  C      -4.093131     -5.404230      8.893851
  C      -4.866234     -6.194194      9.872676
  O      -4.594435     -6.229654     11.072822
  C      -6.070429     -6.890775      9.346152
  O      -6.598547     -6.782170      8.253631
  F      -6.689422     -7.642197     10.291325
  C      -3.394748     -4.262403      9.341148
  C      -2.774422     -3.434132      8.438353
  C      -2.831394     -3.705178      7.051606
  C      -2.330417     -2.799145      6.078319
  O      -2.650343     -2.874065      4.862491
  H      -0.175578     -2.858290      2.109530
  H      -0.931479      1.315508      1.579025
  H      -3.323322      0.956448      2.069829
  H      -5.186517     -0.510510      2.704134
  H      -6.458264     -5.862669      5.707584
  H     -10.399727     -4.187717      5.501187
  H      -9.878509     -3.278770      3.240049
  H      -6.533890     -3.559704      1.552051
  H      -4.492310     -6.683647      7.220031
  H      -3.396095     -4.043863     10.401277
  H      -2.276610     -2.533096      8.774802
  H      -1.660241     -1.987553      6.386721
  N      -5.310181     -3.655863      5.489084
  N      -6.165602     -3.370616      6.549878
  H      -6.936294     -4.056551      6.570557
  H      -6.547652     -2.428372      6.436732
  H      -5.651306     -3.431739      7.447813
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.782022560948
  N      -2.765438     -3.589896      2.398987
  C      -2.165388     -4.532595      1.451563
  C      -2.089456     -5.886983      2.120225
  N      -3.372774     -6.099559      2.816511
  C      -4.421035     -6.462154      1.832631
  C      -5.762504     -6.243993      2.499320
  N      -5.636732     -5.050308      3.337247
  Mo     -4.034728     -4.081232      3.878640
  N      -3.352228     -5.314805      5.274583
  C      -2.693972     -6.607406      5.078703
  C      -3.237416     -7.201059      3.798842
  H      -2.861019     -7.283115      5.925443
  H      -1.605185     -6.436577      5.015147
  H      -4.221575     -7.640149      3.991388
  H      -2.575470     -7.983685      3.404542
  H      -6.553325     -6.104829      1.748415
  H      -6.066590     -7.100378      3.124004
  H      -4.342848     -5.812559      0.954664
  H      -4.295096     -7.505493      1.512784
  H      -1.170156     -4.218026      1.124467
  H      -2.791422     -4.560798      0.544956
  H      -1.279533     -5.882847      2.859918
  H      -1.906085     -6.686126      1.388083
  C      -2.254628     -2.297766      2.291325
  C      -0.895552     -2.052161      2.063146
  C      -0.398899     -0.763401      1.856728
  C       1.054826     -0.612785      1.692143
  O       1.853463     -1.536457      1.659074
  C       1.593336      0.812961      1.557152
  O       2.123388      1.329608      0.630466
  F       1.442502      1.487819      2.746185
  C      -1.281880      0.340118      1.798098
  C      -2.614775      0.139983      2.055262
  C      -3.119202     -1.147793      2.372554
  C      -4.455956     -1.302712      2.781793
  O      -4.876925     -2.387564      3.312232
  C      -6.920356     -4.765367      3.903481
  C      -7.216662     -5.292541      5.173427
  C      -8.460128     -5.053173      5.783587
  C      -8.752419     -5.428739      7.210843
  O      -9.769578     -5.993491      7.575307
  C      -7.756305     -4.882190      8.225639
  O      -6.801380     -4.127972      7.984318
  F      -8.193576     -5.014812      9.503738
  C      -9.455343     -4.364522      5.063272
  C      -9.170890     -3.858803      3.806509
  C      -7.904224     -4.027765      3.216681
  C      -7.613949     -3.406420      1.909954
  O      -8.410241     -2.747057      1.265342
  C      -3.418610     -4.941633      6.621507
  C      -4.021065     -5.776471      7.559799
  C      -4.090301     -5.412980      8.909636
  C      -4.861813     -6.198937      9.898934
  O      -4.578128     -6.225067     11.097771
  C      -6.080198     -6.903224      9.393472
  O      -6.624202     -6.801578      8.306712
  F      -6.680728     -7.644530     10.355132
  C      -3.391972     -4.268060      9.356491
  C      -2.772428     -3.438688      8.449281
  C      -2.829397     -3.712896      7.061717
  C      -2.326751     -2.798153      6.093253
  O      -2.639472     -2.862010      4.873394
  H      -0.159669     -2.850861      2.103481
  H      -0.907516      1.334524      1.574632
  H      -3.307681      0.976619      2.063926
  H      -5.173134     -0.479886      2.688737
  H      -6.470099     -5.884193      5.697102
  H     -10.430591     -4.215038      5.516539
  H      -9.921129     -3.304024      3.249432
  H      -6.574831     -3.567049      1.543187
  H      -4.487820     -6.698119      7.230880
  H      -3.393154     -4.046009     10.419171
  H      -2.274807     -2.532648      8.784692
  H      -1.658017     -1.985812      6.410679
  N      -5.282291     -3.634832      5.452732
  N      -6.143816     -3.335763      6.505548
  H      -6.927280     -4.026924      6.536537
  H      -6.523821     -2.384669      6.384743
  H      -5.640581     -3.401717      7.426110
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.830246839733
  N      -2.756252     -3.577495      2.396750
  C      -2.158308     -4.527656      1.452127
  C      -2.087299     -5.880785      2.119517
  N      -3.373370     -6.097997      2.815028
  C      -4.421945     -6.459686      1.827279
  C      -5.766252     -6.251949      2.487550
  N      -5.658178     -5.059920      3.331659
  Mo     -4.040101     -4.075792      3.887243
  N      -3.346683     -5.329697      5.287017
  C      -2.689895     -6.620549      5.077642
  C      -3.236766     -7.203712      3.795913
  H      -2.855989     -7.302049      5.921445
  H      -1.599419     -6.454206      5.010578
  H      -4.222637     -7.642640      3.984867
  H      -2.575009     -7.985075      3.395210
  H      -6.554613     -6.116990      1.731536
  H      -6.066537     -7.114666      3.107637
  H      -4.341180     -5.806277      0.951460
  H      -4.289475     -7.502688      1.504450
  H      -1.160785     -4.215410      1.126646
  H      -2.782853     -4.556646      0.543491
  H      -1.278982     -5.879233      2.862016
  H      -1.903741     -6.680790      1.386349
  C      -2.243668     -2.284305      2.286767
  C      -0.882563     -2.041299      2.059129
  C      -0.385877     -0.752135      1.851412
  C       1.072091     -0.602051      1.685998
  O       1.869292     -1.527544      1.653444
  C       1.619879      0.821884      1.548761
  O       2.152592      1.328190      0.616396
  F       1.473444      1.497489      2.738684
  C      -1.265990      0.352915      1.791847
  C      -2.602481      0.153004      2.048397
  C      -3.106172     -1.133875      2.364519
  C      -4.450705     -1.281713      2.769724
  O      -4.889167     -2.355801      3.301939
  C      -6.943412     -4.781898      3.901833
  C      -7.233019     -5.313876      5.174845
  C      -8.472930     -5.073624      5.796906
  C      -8.762514     -5.436312      7.231678
  O      -9.780229     -5.998954      7.598092
  C      -7.770596     -4.875759      8.254370
  O      -6.819789     -4.117095      7.999047
  F      -8.209529     -5.000527      9.526527
  C      -9.475770     -4.386861      5.078889
  C      -9.199241     -3.882173      3.819195
  C      -7.933197     -4.046774      3.221279
  C      -7.648999     -3.423073      1.913544
  O      -8.453593     -2.763721      1.273442
  C      -3.414226     -4.954079      6.632804
  C      -4.017810     -5.789437      7.571092
  C      -4.091740     -5.423845      8.921970
  C      -4.866115     -6.208978      9.911441
  O      -4.583985     -6.233062     11.111032
  C      -6.089801     -6.915646      9.404211
  O      -6.629507     -6.810598      8.315720
  F      -6.687060     -7.655902     10.365446
  C      -3.396612     -4.276477      9.371474
  C      -2.776698     -3.445677      8.462323
  C      -2.830587     -3.722416      7.074095
  C      -2.326095     -2.798414      6.112200
  O      -2.629389     -2.849300      4.888864
  H      -0.148094     -2.843730      2.100384
  H      -0.890896      1.349469      1.567873
  H      -3.296637      0.991957      2.055373
  H      -5.161082     -0.451627      2.669487
  H      -6.477181     -5.902458      5.692586
  H     -10.450145     -4.236088      5.539004
  H      -9.955007     -3.327437      3.265173
  H      -6.610907     -3.580119      1.540040
  H      -4.483351     -6.713356      7.239752
  H      -3.401213     -4.051670     10.435753
  H      -2.281732     -2.535096      8.797758
  H      -1.660333     -1.985792      6.440748
  N      -5.248213     -3.615154      5.413598
  N      -6.113335     -3.300232      6.455731
  H      -6.906772     -3.992580      6.498454
  H      -6.489883     -2.343354      6.327404
  H      -5.623809     -3.369315      7.392681
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.868590366351
  N      -2.750060     -3.564200      2.397941
  C      -2.153532     -4.521159      1.457201
  C      -2.088062     -5.873679      2.122339
  N      -3.377190     -6.095491      2.814675
  C      -4.423884     -6.454434      1.821983
  C      -5.771309     -6.256346      2.474792
  N      -5.680495     -5.067784      3.325170
  Mo     -4.050218     -4.069868      3.898422
  N      -3.346396     -5.344467      5.300104
  C      -2.691389     -6.632371      5.076722
  C      -3.240822     -7.205258      3.792807
  H      -2.856783     -7.319683      5.917123
  H      -1.599553     -6.470575      5.006658
  H      -4.228301     -7.643959      3.977093
  H      -2.579396     -7.985042      3.385985
  H      -6.556017     -6.124558      1.713031
  H      -6.069370     -7.125135      3.089211
  H      -4.338859     -5.796485      0.949338
  H      -4.285168     -7.496362      1.495075
  H      -1.153534     -4.211392      1.134465
  H      -2.775523     -4.550373      0.546061
  H      -1.282599     -5.875724      2.868628
  H      -1.903380     -6.673782      1.388113
  C      -2.235722     -2.272227      2.284572
  C      -0.872538     -2.031568      2.058771
  C      -0.376259     -0.742615      1.849083
  C       1.085155     -0.592834      1.684345
  O       1.880848     -1.519358      1.654018
  C       1.640514      0.829410      1.544131
  O       2.175678      1.325303      0.607474
  F       1.497311      1.507161      2.733190
  C      -1.253247      0.363814      1.786549
  C      -2.592473      0.164396      2.040570
  C      -3.095759     -1.121460      2.355883
  C      -4.447595     -1.261723      2.753765
  O      -4.904699     -2.322499      3.287910
  C      -6.965548     -4.796875      3.897191
  C      -7.249963     -5.332970      5.170754
  C      -8.485547     -5.091161      5.800949
  C      -8.771183     -5.442226      7.240224
  O      -9.788150     -6.003261      7.609777
  C      -7.781550     -4.867993      8.265209
  O      -6.838334     -4.107845      7.999324
  F      -8.218025     -4.987013      9.532368
  C      -9.494202     -4.406119      5.086276
  C      -9.224323     -3.901890      3.824808
  C      -7.959298     -4.063031      3.221517
  C      -7.678688     -3.436558      1.913591
  O      -8.488405     -2.777261      1.278037
  C      -3.412987     -4.969264      6.645699
  C      -4.014560     -5.805259      7.586429
  C      -4.087260     -5.438378      8.938988
  C      -4.856709     -6.221501      9.935560
  O      -4.565783     -6.242011     11.133111
  C      -6.090134     -6.930652      9.441631
  O      -6.639177     -6.823500      8.358787
  F      -6.674156     -7.668048     10.410569
  C      -3.394038     -4.288972      9.387484
  C      -2.778539     -3.456729      8.475161
  C      -2.833676     -3.735086      7.086920
  C      -2.329067     -2.801732      6.132149
  O      -2.622295     -2.837895      4.906090
  H      -0.139772     -2.836883      2.102554
  H      -0.877405      1.361480      1.561787
  H      -3.287291      1.004943      2.043854
  H      -5.149485     -0.423744      2.643049
  H      -6.486794     -5.918758      5.683651
  H     -10.467129     -4.254145      5.552386
  H      -9.983850     -3.346701      3.273564
  H      -6.641536     -3.590784      1.535173
  H      -4.479005     -6.730998      7.254660
  H      -3.397221     -4.062048     10.452660
  H      -2.285323     -2.542658      8.808974
  H      -1.665518     -1.990523      6.472542
  N      -5.214631     -3.596322      5.368966
  N      -6.082548     -3.265637      6.398042
  H      -6.883144     -3.956302      6.450435
  H      -6.455034     -2.305217      6.264445
  H      -5.608720     -3.338357      7.345997
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.898477052549
  N      -2.744664     -3.551042      2.402896
  C      -2.149756     -4.514351      1.466480
  C      -2.088177     -5.866627      2.129109
  N      -3.379443     -6.093606      2.818177
  C      -4.423852     -6.449045      1.821583
  C      -5.773695     -6.260164      2.469107
  N      -5.698539     -5.075995      3.325275
  Mo     -4.059776     -4.064697      3.915383
  N      -3.344763     -5.358914      5.315220
  C      -2.691213     -6.642988      5.078509
  C      -3.243117     -7.206724      3.792814
  H      -2.855795     -7.335877      5.915370
  H      -1.598343     -6.485421      5.005865
  H      -4.231905     -7.645089      3.972891
  H      -2.582575     -7.985006      3.380032
  H      -6.555422     -6.131437      1.702675
  H      -6.069250     -7.134682      3.077906
  H      -4.335075     -5.786208      0.952627
  H      -4.279489     -7.489289      1.489564
  H      -1.147863     -4.206830      1.145566
  H      -2.769697     -4.544154      0.553407
  H      -1.285474     -5.872313      2.878765
  H      -1.901961     -6.666320      1.393821
  C      -2.229406     -2.261839      2.282926
  C      -0.864554     -2.022473      2.057368
  C      -0.370001     -0.734153      1.842976
  C       1.093709     -0.583902      1.677342
  O       1.888659     -1.510580      1.650042
  C       1.653785      0.837066      1.531077
  O       2.189314      1.322538      0.589550
  F       1.514720      1.519335      2.717521
  C      -1.244644      0.373123      1.776338
  C      -2.585362      0.173905      2.028610
  C      -3.087391     -1.111058      2.345442
  C      -4.445221     -1.244256      2.734999
  O      -4.919913     -2.290423      3.272935
  C      -6.981449     -4.812252      3.900968
  C      -7.259807     -5.349445      5.175609
  C      -8.490665     -5.104754      5.812927
  C      -8.771385     -5.442660      7.255888
  O      -9.787120     -6.001690      7.630681
  C      -7.783451     -4.853272      8.278178
  O      -6.849723     -4.093811      8.001826
  F      -8.215306     -4.964410      9.542667
  C      -9.504481     -4.422783      5.102023
  C      -9.242006     -3.920615      3.838179
  C      -7.979252     -4.079892      3.229790
  C      -7.702971     -3.452356      1.920568
  O      -8.516917     -2.794073      1.289756
  C      -3.411414     -4.984875      6.659265
  C      -4.013614     -5.821533      7.598577
  C      -4.091761     -5.454560      8.950799
  C      -4.864409     -6.238768      9.943205
  O      -4.580156     -6.261241     11.142179
  C      -6.098329     -6.947414      9.439012
  O      -6.636634     -6.833824      8.352533
  F      -6.684534     -7.690566     10.400511
  C      -3.403183     -4.303463      9.402591
  C      -2.787835     -3.469451      8.490757
  C      -2.838566     -3.748354      7.101915
  C      -2.331739     -2.806232      6.155474
  O      -2.612958     -2.826746      4.926330
  H      -0.133073     -2.829444      2.104460
  H      -0.868907      1.371042      1.548968
  H      -3.280888      1.015013      2.026781
  H      -5.137911     -0.398602      2.610955
  H      -6.489643     -5.931386      5.684504
  H     -10.474979     -4.269003      5.574318
  H     -10.004855     -3.365687      3.289689
  H      -6.667319     -3.604930      1.537025
  H      -4.476407     -6.748107      7.263976
  H      -3.410697     -4.075099     10.468106
  H      -2.298657     -2.552447      8.825358
  H      -1.671645     -1.997003      6.509896
  N      -5.177119     -3.577941      5.329325
  N      -6.045847     -3.229272      6.345151
  H      -6.851429     -3.915562      6.408225
  H      -6.413482     -2.267058      6.206554
  H      -5.587955     -3.304185      7.298875
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.920494198312
  N      -2.740225     -3.537420      2.409664
  C      -2.145720     -4.506641      1.478669
  C      -2.089323     -5.859458      2.137789
  N      -3.383643     -6.091330      2.820453
  C      -4.424130     -6.440318      1.818714
  C      -5.776770     -6.259135      2.460748
  N      -5.716307     -5.081059      3.323717
  Mo     -4.072809     -4.059360      3.933240
  N      -3.348080     -5.372035      5.328932
  C      -2.696246     -6.651931      5.078525
  C      -3.249779     -7.207605      3.790865
  H      -2.860419     -7.350110      5.911716
  H      -1.602587     -6.498776      5.004093
  H      -4.240008     -7.645062      3.966194
  H      -2.590677     -7.984938      3.372999
  H      -6.554585     -6.131887      1.689291
  H      -6.071827     -7.139236      3.062591
  H      -4.329720     -5.771434      0.954799
  H      -4.275671     -7.478133      1.479562
  H      -1.141402     -4.202239      1.160991
  H      -2.761991     -4.536105      0.562702
  H      -1.291039     -5.870053      2.892303
  H      -1.899987     -6.657982      1.401370
  C      -2.223816     -2.252379      2.281766
  C      -0.856952     -2.013920      2.057756
  C      -0.363881     -0.726834      1.838013
  C       1.101550     -0.576322      1.672884
  O       1.895987     -1.502908      1.650020
  C       1.664837      0.843503      1.519878
  O       2.200834      1.319270      0.574109
  F       1.529189      1.531532      2.702523
  C      -1.236049      0.381570      1.765471
  C      -2.577909      0.183048      2.013794
  C      -3.079602     -1.101085      2.332179
  C      -4.443249     -1.227132      2.709041
  O      -4.935864     -2.258123      3.251108
  C      -6.997642     -4.825458      3.901334
  C      -7.274733     -5.363781      5.175165
  C      -8.503753     -5.117056      5.813564
  C      -8.784744     -5.446513      7.256749
  O      -9.799864     -6.006276      7.631775
  C      -7.802461     -4.845341      8.277923
  O      -6.877996     -4.084588      8.000259
  F      -8.231163     -4.957755      9.540218
  C      -9.519052     -4.437211      5.104148
  C      -9.258884     -3.935081      3.839815
  C      -7.996747     -4.092920      3.231684
  C      -7.719824     -3.462812      1.922755
  O      -8.534653     -2.804431      1.294629
  C      -3.411053     -5.001847      6.674062
  C      -4.009578     -5.839395      7.615668
  C      -4.083535     -5.473780      8.969269
  C      -4.848107     -6.258623      9.967192
  O      -4.554594     -6.281896     11.163927
  C      -6.089344     -6.966483      9.473626
  O      -6.637821     -6.846551      8.393934
  F      -6.663032     -7.713763     10.438701
  C      -3.396389     -4.321317      9.419344
  C      -2.787739     -3.485226      8.505400
  C      -2.841321     -3.763561      7.116203
  C      -2.333903     -2.813788      6.177453
  O      -2.603576     -2.818010      4.945545
  H      -0.126885     -2.821971      2.109664
  H      -0.859872      1.378929      1.535419
  H      -3.273679      1.024302      2.004733
  H      -5.125311     -0.373768      2.567749
  H      -6.500731     -5.942585      5.682830
  H     -10.488557     -4.282590      5.578778
  H     -10.022223     -3.379544      3.292023
  H      -6.684494     -3.614132      1.537983
  H      -4.471719     -6.766458      7.280899
  H      -3.400381     -4.092582     10.484996
  H      -2.299908     -2.566594      8.838475
  H      -1.675021     -2.008840      6.545443
  N      -5.150651     -3.556619      5.295594
  N      -6.021713     -3.190763      6.296659
  H      -6.829972     -3.871604      6.365846
  H      -6.384378     -2.227887      6.155659
  H      -5.581755     -3.270007      7.252980
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.936083668029
  N      -2.732391     -3.525397      2.416158
  C      -2.139085     -4.500048      1.490315
  C      -2.085657     -5.853427      2.146181
  N      -3.381642     -6.090440      2.823465
  C      -4.420561     -6.430972      1.819402
  C      -5.774165     -6.256606      2.461598
  N      -5.724861     -5.085377      3.331879
  Mo     -4.078687     -4.055894      3.954640
  N      -3.344389     -5.383629      5.341486
  C      -2.693775     -6.659472      5.078918
  C      -3.249894     -7.208811      3.790056
  H      -2.858012     -7.362475      5.908498
  H      -1.599486     -6.510688      5.003898
  H      -4.241605     -7.644053      3.962844
  H      -2.594081     -7.986732      3.367549
  H      -6.550765     -6.130389      1.688188
  H      -6.067329     -7.142211      3.056783
  H      -4.322504     -5.755125      0.961264
  H      -4.270765     -7.465706      1.470732
  H      -1.133061     -4.199195      1.173699
  H      -2.752879     -4.529426      0.572367
  H      -1.291082     -5.868650      2.904552
  H      -1.892909     -6.650510      1.408675
  C      -2.216355     -2.244814      2.276806
  C      -0.848166     -2.006156      2.050486
  C      -0.357560     -0.720617      1.822950
  C       1.108359     -0.569472      1.653948
  O       1.902979     -1.495379      1.633524
  C       1.672174      0.849588      1.491463
  O       2.204567      1.316877      0.539822
  F       1.543943      1.544193      2.670054
  C      -1.228078      0.388743      1.746394
  C      -2.569933      0.190583      1.993496
  C      -3.070421     -1.093069      2.314958
  C      -4.438345     -1.213582      2.679156
  O      -4.945461     -2.230351      3.227204
  C      -7.002953     -4.838742      3.917371
  C      -7.276803     -5.375236      5.192362
  C      -8.505270     -5.128196      5.831385
  C      -8.788726     -5.452744      7.273735
  O      -9.802742     -6.016983      7.645701
  C      -7.817923     -4.839971      8.295959
  O      -6.904259     -4.073915      8.022262
  F      -8.244891     -4.960449      9.556799
  C      -9.522297     -4.452089      5.123280
  C      -9.265313     -3.949833      3.858306
  C      -8.004638     -4.106509      3.249882
  C      -7.729255     -3.474819      1.940304
  O      -8.545692     -2.817053      1.315328
  C      -3.408050     -5.017032      6.686321
  C      -4.010545     -5.854962      7.623490
  C      -4.096485     -5.489426      8.975337
  C      -4.869665     -6.276291      9.962723
  O      -4.593974     -6.300069     11.163674
  C      -6.101369     -6.988253      9.446660
  O      -6.627126     -6.870922      8.356759
  F      -6.682421     -7.748047     10.397493
  C      -3.416551     -4.334339      9.430268
  C      -2.803144     -3.497557      8.520180
  C      -2.845649     -3.776413      7.129937
  C      -2.330718     -2.821745      6.199832
  O      -2.584752     -2.810677      4.963881
  H      -0.118904     -2.814462      2.105751
  H      -0.852176      1.385152      1.512446
  H      -3.266179      1.031243      1.977783
  H      -5.110485     -0.354110      2.518874
  H      -6.498895     -5.949812      5.699408
  H     -10.490814     -4.298094      5.599965
  H     -10.029611     -3.394713      3.311490
  H      -6.694824     -3.625135      1.553294
  H      -4.470439     -6.781744      7.284187
  H      -3.430279     -4.103617     10.495296
  H      -2.320946     -2.576938      8.855763
  H      -1.675538     -2.020811      6.584002
  N      -5.127794     -3.528577      5.285348
  N      -5.998562     -3.144762      6.274786
  H      -6.807103     -3.820338      6.350153
  H      -6.357010     -2.182030      6.133579
  H      -5.573980     -3.228497      7.229781
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.947442979465
  N      -2.726449     -3.515328      2.421889
  C      -2.131915     -4.495195      1.503023
  C      -2.084481     -5.848870      2.156478
  N      -3.384222     -6.088725      2.823754
  C      -4.420148     -6.417544      1.815462
  C      -5.775101     -6.246755      2.455937
  N      -5.734644     -5.082979      3.334118
  Mo     -4.089260     -4.052067      3.971366
  N      -3.350951     -5.388982      5.350638
  C      -2.701925     -6.662022      5.078245
  C      -3.259202     -7.207880      3.788503
  H      -2.867497     -7.368156      5.905300
  H      -1.607124     -6.517685      5.004367
  H      -4.253114     -7.638984      3.958825
  H      -2.607510     -7.988654      3.364538
  H      -6.548935     -6.119114      1.679629
  H      -6.070231     -7.136987      3.043419
  H      -4.315561     -5.734043      0.964161
  H      -4.272141     -7.448943      1.455832
  H      -1.123002     -4.199675      1.190038
  H      -2.740195     -4.523709      0.581124
  H      -1.296221     -5.868988      2.921270
  H      -1.885890     -6.644860      1.419049
  C      -2.210499     -2.238958      2.272038
  C      -0.840324     -2.000891      2.046252
  C      -0.350005     -0.717592      1.812411
  C       1.116525     -0.567585      1.642118
  O       1.910530     -1.493546      1.624667
  C       1.681546      0.850350      1.471739
  O       2.211129      1.310683      0.515293
  F       1.560144      1.550845      2.646594
  C      -1.217845      0.393677      1.731040
  C      -2.560366      0.197096      1.973437
  C      -3.062184     -1.085769      2.295844
  C      -4.435234     -1.201283      2.641872
  O      -4.955880     -2.205517      3.193983
  C      -7.011779     -4.844165      3.921688
  C      -7.291289     -5.380750      5.193883
  C      -8.525089     -5.136952      5.822291
  C      -8.822607     -5.469315      7.257542
  O      -9.837328     -6.043571      7.613511
  C      -7.871355     -4.854866      8.290745
  O      -6.965582     -4.078310      8.038608
  F      -8.301402     -5.004462      9.547516
  C      -9.538094     -4.461223      5.110470
  C      -9.273975     -3.953802      3.849056
  C      -8.010252     -4.109384      3.250076
  C      -7.726063     -3.473204      1.943573
  O      -8.538453     -2.813258      1.316817
  C      -3.408984     -5.027312      6.698988
  C      -4.004174     -5.867905      7.639017
  C      -4.079582     -5.506699      8.993709
  C      -4.832103     -6.299757      9.991725
  O      -4.535898     -6.323330     11.188027
  C      -6.069621     -7.019241      9.499306
  O      -6.623514     -6.898049      8.425048
  F      -6.622871     -7.786939     10.460946
  C      -3.401360     -4.348653      9.443728
  C      -2.798954     -3.508359      8.530765
  C      -2.847158     -3.785839      7.140057
  C      -2.328447     -2.829141      6.215155
  O      -2.569184     -2.806549      4.976101
  H      -0.112447     -2.809868      2.105843
  H      -0.840323      1.388758      1.494927
  H      -3.256276      1.037636      1.949699
  H      -5.097732     -0.337401      2.459492
  H      -6.515327     -5.953862      5.705294
  H     -10.509713     -4.310640      5.581637
  H     -10.034484     -3.396906      3.298999
  H      -6.689630     -3.622635      1.562145
  H      -4.461807     -6.795763      7.300491
  H      -3.406424     -4.119362     10.509028
  H      -2.316290     -2.587373      8.864201
  H      -1.672159     -2.034399      6.610758
  N      -5.129394     -3.493073      5.284884
  N      -6.004098     -3.096235      6.263548
  H      -6.812191     -3.768493      6.336364
  H      -6.359229     -2.133020      6.126887
  H      -5.595804     -3.189903      7.217744
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.955917088107
  N      -2.715928     -3.509843      2.424032
  C      -2.122673     -4.493590      1.509445
  C      -2.077042     -5.846442      2.162000
  N      -3.377428     -6.088750      2.824821
  C      -4.416537     -6.405601      1.818230
  C      -5.769054     -6.238024      2.465572
  N      -5.730330     -5.080669      3.351071
  Mo     -4.085282     -4.052228      3.989680
  N      -3.342641     -5.391875      5.356528
  C      -2.694438     -6.663444      5.078044
  C      -3.255641     -7.207493      3.789116
  H      -2.861516     -7.371948      5.903020
  H      -1.599207     -6.522610      5.006114
  H      -4.251469     -7.633316      3.961533
  H      -2.610165     -7.992800      3.363638
  H      -6.545502     -6.108648      1.691883
  H      -6.062705     -7.132532      3.047414
  H      -4.310998     -5.714278      0.973341
  H      -4.273673     -7.433561      1.446345
  H      -1.112572     -4.202984      1.195325
  H      -2.729198     -4.522107      0.586094
  H      -1.291724     -5.869292      2.929666
  H      -1.874628     -6.641949      1.424779
  C      -2.202645     -2.235575      2.262378
  C      -0.831768     -1.997251      2.031726
  C      -0.342451     -0.715858      1.790452
  C       1.123696     -0.566880      1.612757
  O       1.917586     -1.492821      1.594171
  C       1.688175      0.850291      1.432989
  O       2.209936      1.305686      0.469617
  F       1.578881      1.555589      2.605557
  C      -1.208883      0.396761      1.708759
  C      -2.551292      0.200805      1.951366
  C      -3.053062     -1.081519      2.275912
  C      -4.430023     -1.195027      2.608109
  O      -4.957706     -2.190101      3.165345
  C      -7.003189     -4.848868      3.950555
  C      -7.275958     -5.382993      5.224269
  C      -8.512222     -5.147229      5.851144
  C      -8.812828     -5.492056      7.281811
  O      -9.824041     -6.080691      7.627093
  C      -7.878978     -4.873676      8.322634
  O      -6.983296     -4.083795      8.086623
  F      -8.305725     -5.053628      9.577710
  C      -9.528933     -4.475781      5.141757
  C      -9.268524     -3.963197      3.881244
  C      -8.005675     -4.115052      3.281420
  C      -7.725564     -3.476121      1.974647
  O      -8.541181     -2.816886      1.351319
  C      -3.407292     -5.033085      6.705337
  C      -4.014067     -5.873653      7.635534
  C      -4.117366     -5.508677      8.986246
  C      -4.891122     -6.302443      9.964574
  O      -4.636877     -6.314294     11.170675
  C      -6.098372     -7.046094      9.429946
  O      -6.601075     -6.956436      8.329539
  F      -6.665190     -7.830334     10.371150
  C      -3.453398     -4.344642      9.444006
  C      -2.833864     -3.506865      8.539556
  C      -2.855732     -3.788855      7.148227
  C      -2.319579     -2.834946      6.229553
  O      -2.539860     -2.805639      4.985599
  H      -0.104286     -2.806468      2.092099
  H      -0.830849      1.390975      1.469907
  H      -3.247640      1.040820      1.922777
  H      -5.086608     -0.329958      2.405917
  H      -6.496603     -5.951835      5.735400
  H     -10.501047     -4.332008      5.614068
  H     -10.031370     -3.407523      3.333196
  H      -6.689966     -3.622848      1.590396
  H      -4.466980     -6.801484      7.289657
  H      -3.481386     -4.109676     10.507751
  H      -2.360486     -2.582956      8.878264
  H      -1.668502     -2.042834      6.639549
  N      -5.113904     -3.457255      5.299879
  N      -5.985105     -3.047998      6.276884
  H      -6.792098     -3.718686      6.355142
  H      -6.338675     -2.083908      6.146041
  H      -5.581309     -3.148746      7.228617
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668057-LXsu/orca E -6666.962413248492
  N      -2.713733     -3.507586      2.427444
  C      -2.117020     -4.495090      1.520298
  C      -2.077448     -5.846084      2.175052
  N      -3.381966     -6.087618      2.827179
  C      -4.420026     -6.391963      1.818072
  C      -5.771977     -6.224049      2.465383
  N      -5.734357     -5.071828      3.356986
  Mo     -4.094049     -4.051630      4.001470
  N      -3.354025     -5.385304      5.361561
  C      -2.706764     -6.657355      5.081618
  C      -3.269357     -7.203747      3.794518
  H      -2.876053     -7.365179      5.906957
  H      -1.611352     -6.518931      5.012825
  H      -4.267972     -7.622385      3.968290
  H      -2.629771     -7.995881      3.372572
  H      -6.547072     -6.090867      1.690832
  H      -6.070095     -7.120852      3.041373
  H      -4.308998     -5.693502      0.979726
  H      -4.283309     -7.416874      1.435154
  H      -1.103987     -4.210404      1.209805
  H      -2.716861     -4.524033      0.592333
  H      -1.298926     -5.869907      2.949541
  H      -1.867686     -6.642792      1.440886
  C      -2.202567     -2.234149      2.257567
  C      -0.829852     -1.997118      2.029428
  C      -0.338048     -0.718011      1.784627
  C       1.128842     -0.572349      1.607185
  O       1.921166     -1.499557      1.590450
  C       1.695565      0.843341      1.422256
  O       2.213664      1.295051      0.454770
  F       1.594100      1.551811      2.593256
  C      -1.201556      0.396716      1.699434
  C      -2.545658      0.202516      1.934740
  C      -3.050982     -1.078578      2.257586
  C      -4.434275     -1.190671      2.567788
  O      -4.968938     -2.178695      3.126198
  C      -7.008889     -4.842482      3.953323
  C      -7.289764     -5.375505      5.223553
  C      -8.535249     -5.147227      5.833302
  C      -8.851893     -5.512288      7.253177
  O      -9.863420     -6.114886      7.576526
  C      -7.937813     -4.902407      8.309441
  O      -7.044534     -4.101234      8.104043
  F      -8.365211     -5.126261      9.558994
  C      -9.546380     -4.475431      5.117087
  C      -9.274150     -3.956040      3.861615
  C      -8.005523     -4.107148      3.275073
  C      -7.712927     -3.465425      1.972050
  O      -8.522694     -2.803694      1.343051
  C      -3.412347     -5.029388      6.714551
  C      -4.006699     -5.876554      7.646341
  C      -4.094039     -5.520191      9.001716
  C      -4.834329     -6.330593      9.991857
  O      -4.552895     -6.343145     11.192184
  C      -6.041174     -7.094491      9.483871
  O      -6.587930     -6.994971      8.406682
  F      -6.571621     -7.886555     10.440673
  C      -3.434272     -4.351288      9.454185
  C      -2.829792     -3.506395      8.546470
  C      -2.859591     -3.785596      7.154358
  C      -2.317524     -2.835505      6.236038
  O      -2.525035     -2.806061      4.989446
  H      -0.103714     -2.807317      2.093664
  H      -0.820370      1.389984      1.461260
  H      -3.241486      1.042793      1.898478
  H      -5.085882     -0.326877      2.341875
  H      -6.515421     -5.943356      5.743144
  H     -10.524113     -4.337849      5.579752
  H     -10.031639     -3.398655      3.307822
  H      -6.674033     -3.611664      1.596941
  H      -4.453798     -6.807197      7.301208
  H      -3.449598     -4.120960     10.519349
  H      -2.354933     -2.582663      8.883953
  H      -1.663568     -2.048072      6.651042
  N      -5.120426     -3.419434      5.302642
  N      -5.994547     -3.002132      6.276282
  H      -6.804391     -3.670494      6.350685
  H      -6.343467     -2.035525      6.151874
  H      -5.598207     -3.114477      7.229806
