60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.328583643599
  P       2.781213     10.806028     12.601256
  B       2.607700      9.051547     11.807205
  H       3.487286      8.974779     10.979516
  H       1.499244      9.087029     11.312697
  H       2.720902      8.177413     12.648963
  O       7.165256      8.862669     13.849883
  O       0.927800      8.973181     14.393970
  N       4.263398     11.066252     13.368071
  C       6.553161     10.141230     13.615347
  H       6.922029     10.863081     14.361364
  C       4.415200     12.309203     14.136547
  H       3.868562     12.293614     15.090159
  H       4.052874     13.156246     13.545351
  H       5.473898     12.486818     14.343812
  C       5.041826      9.902529     13.831772
  H       4.778474      9.064569     13.175890
  C       4.735427      9.515926     15.277892
  H       5.050798     10.300834     15.974263
  H       5.259440      8.594734     15.543854
  H       3.659752      9.351825     15.406960
  C       6.867617     10.666979     12.234312
  C       6.620354      9.885011     11.101962
  H       6.213673      8.883908     11.217789
  C       6.886092     10.383010      9.831117
  H       6.681830      9.769801      8.957597
  C       7.409804     11.666827      9.674875
  H       7.614413     12.054922      8.680861
  C       7.673341     12.445295     10.798078
  H       8.089787     13.442685     10.685716
  C       7.405323     11.944017     12.071391
  H       7.612803     12.553537     12.948385
  C       2.702775     12.054701     11.276824
  C       1.471165     12.394943     10.707598
  H       0.548723     11.989212     11.115336
  C       1.425284     13.259596      9.619175
  H       0.466755     13.523078      9.181413
  C       2.603961     13.787274      9.093979
  H       2.564542     14.465749      8.246329
  C       3.830765     13.441503      9.654714
  H       4.753155     13.845680      9.246705
  C       3.884055     12.571558     10.740478
  H       4.841788     12.292678     11.170917
  C       1.421563     11.259578     13.734988
  C       1.115126     12.634940     13.935152
  H       1.647269     13.379162     13.349965
  C       0.166358     13.044922     14.830833
  H      -0.047881     14.101732     14.962858
  C      -0.550222     12.090575     15.595770
  C      -1.541819     12.473940     16.529922
  H      -1.751803     13.532465     16.661564
  C      -2.227321     11.528755     17.256725
  H      -2.985904     11.836925     17.970796
  C      -1.951158     10.157173     17.079395
  H      -2.498960      9.418475     17.657294
  C      -0.993442      9.750052     16.178780
  H      -0.783789      8.694824     16.044070
  C      -0.272699     10.702488     15.420682
  C       0.728729     10.306324     14.479074
  H       8.117249      8.972513     13.730876
  H       1.569459      8.747883     13.690033
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329703853511
  P       2.792296     10.828834     12.612680
  B       2.623730      9.072748     11.831084
  H       3.513859      8.982593     11.023936
  H       1.528540      9.110311     11.319490
  H       2.713109      8.211907     12.682257
  O       7.148196      8.865324     13.852651
  O       0.958585      8.980711     14.378349
  N       4.261606     11.087934     13.388445
  C       6.541865     10.143403     13.611432
  H       6.926876     10.864000     14.339209
  C       4.426230     12.336531     14.136356
  H       3.886692     12.336978     15.086358
  H       4.070076     13.173418     13.539197
  H       5.481089     12.506705     14.336705
  C       5.033699      9.924645     13.853618
  H       4.753487      9.090829     13.213139
  C       4.740873      9.550101     15.304930
  H       5.061721     10.336207     15.989958
  H       5.265223      8.634702     15.571535
  H       3.672124      9.386576     15.446435
  C       6.841875     10.652580     12.222384
  C       6.564031      9.869321     11.101126
  H       6.143617      8.881477     11.229206
  C       6.818731     10.352159      9.824673
  H       6.592011      9.738573      8.962698
  C       7.359685     11.623999      9.650841
  H       7.556242     11.999072      8.655249
  C       7.647970     12.406488     10.762271
  H       8.073709     13.393365     10.636886
  C       7.391114     11.919224     12.040910
  H       7.616884     12.530291     12.905872
  C       2.720966     12.069552     11.288033
  C       1.497459     12.398024     10.701238
  H       0.577874     11.984775     11.092064
  C       1.458546     13.261526      9.614460
  H       0.507984     13.514799      9.164415
  C       2.638015     13.800373      9.108052
  H       2.604884     14.476442      8.264042
  C       3.857525     13.467130      9.686650
  H       4.777592     13.879895      9.295425
  C       3.902068     12.598300     10.770687
  H       4.849094     12.332172     11.213962
  C       1.431770     11.271132     13.738359
  C       1.115929     12.641098     13.945184
  H       1.645034     13.388886     13.373078
  C       0.160650     13.037726     14.834687
  H      -0.060943     14.087685     14.971524
  C      -0.553215     12.074610     15.588310
  C      -1.552663     12.443353     16.517748
  H      -1.771657     13.494638     16.653758
  C      -2.233370     11.490212     17.233745
  H      -2.995868     11.786583     17.941864
  C      -1.944417     10.123440     17.050701
  H      -2.486948      9.379641     17.618662
  C      -0.979179      9.731523     16.155515
  H      -0.759766      8.683887     16.016218
  C      -0.263179     10.693236     15.407271
  C       0.745383     10.310929     14.470485
  H       8.097625      8.962407     13.724742
  H       1.600061      8.759215     13.678343
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329817384389
  P       2.784207     10.809324     12.607154
  B       2.617948      9.056702     11.821985
  H       3.496232      8.974126     11.004867
  H       1.517569      9.086890     11.325942
  H       2.726414      8.195011     12.666324
  O       7.145433      8.853555     13.824198
  O       0.974335      8.982473     14.432051
  N       4.246287     11.065826     13.385631
  C       6.533173     10.131170     13.601405
  H       6.910504     10.838414     14.343741
  C       4.413394     12.306374     14.142723
  H       3.886636     12.292238     15.098239
  H       4.045042     13.146826     13.560919
  H       5.468629     12.479848     14.332075
  C       5.025395      9.901607     13.832425
  H       4.750710      9.077691     13.180275
  C       4.728040      9.501768     15.275701
  H       5.030552     10.281653     15.974538
  H       5.265095      8.591990     15.532157
  H       3.662477      9.318200     15.406977
  C       6.843489     10.667753     12.225398
  C       6.572554      9.910436     11.085990
  H       6.143586      8.924624     11.188688
  C       6.844049     10.416746      9.823092
  H       6.621887      9.823067      8.947222
  C       7.396130     11.686902      9.680815
  H       7.607142     12.079627      8.696027
  C       7.677337     12.444254     10.810356
  H       8.110341     13.429828     10.709939
  C       7.402525     11.933195     12.075101
  H       7.622576     12.524561     12.953928
  C       2.711350     12.046205     11.284797
  C       1.486322     12.379332     10.705894
  H       0.568667     11.968529     11.101030
  C       1.442340     13.244378      9.621614
  H       0.490443     13.500860      9.178408
  C       2.619603     13.780412      9.108874
  H       2.583227     14.457181      8.266695
  C       3.841025     13.442896      9.679129
  H       4.758852     13.852944      9.282679
  C       3.889366     12.573139     10.761203
  H       4.837193     12.303146     11.196131
  C       1.428378     11.258019     13.730472
  C       1.104954     12.629897     13.909175
  H       1.627016     13.367432     13.319351
  C       0.152384     13.040948     14.792755
  H      -0.074473     14.091617     14.906789
  C      -0.552525     12.091645     15.570915
  C      -1.549964     12.474858     16.496130
  H      -1.775320     13.526613     16.608838
  C      -2.220249     11.534989     17.237008
  H      -2.980801     11.842288     17.941218
  C      -1.922467     10.166535     17.084554
  H      -2.456384      9.432985     17.671999
  C      -0.959427      9.761678     16.194509
  H      -0.732620      8.713770     16.078144
  C      -0.254080     10.710202     15.420142
  C       0.752003     10.311917     14.487942
  H       8.095622      8.955076     13.710899
  H       1.612877      8.742026     13.735921
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329914143486
  P       2.790081     10.815427     12.613072
  B       2.625039      9.063177     11.829710
  H       3.506256      8.977064     11.016041
  H       1.526416      9.093475     11.329654
  H       2.728433      8.202609     12.676105
  O       7.149940      8.864048     13.829191
  O       0.956370      8.981383     14.400021
  N       4.245320     11.071003     13.398975
  C       6.533909     10.138763     13.601910
  H       6.916281     10.852440     14.336589
  C       4.417360     12.315339     14.148441
  H       3.895680     12.305357     15.107669
  H       4.045497     13.153923     13.564953
  H       5.474257     12.489573     14.331507
  C       5.028613      9.909242     13.845516
  H       4.748774      9.080349     13.200851
  C       4.743353      9.518459     15.293953
  H       5.044499     10.306172     15.985315
  H       5.289265      8.614359     15.553973
  H       3.679705      9.327767     15.433862
  C       6.833063     10.665572     12.219689
  C       6.551799      9.901301     11.087416
  H       6.121123      8.916554     11.199776
  C       6.813869     10.398668      9.818983
  H       6.583299      9.799318      8.948555
  C       7.365929     11.667429      9.663684
  H       7.569472     12.053474      8.674138
  C       7.656819     12.432122     10.785910
  H       8.089537     13.417291     10.675455
  C       7.392185     11.929395     12.056239
  H       7.619330     12.527089     12.929703
  C       2.720418     12.049427     11.290113
  C       1.499082     12.369900     10.695823
  H       0.580335     11.949422     11.079841
  C       1.458760     13.233365      9.610154
  H       0.509175     13.479635      9.155204
  C       2.636504     13.781272      9.110901
  H       2.603147     14.457281      8.267336
  C       3.854516     13.456613      9.695833
  H       4.773126     13.875875      9.309512
  C       3.898806     12.588306     10.779299
  H       4.845152     12.328543     11.225682
  C       1.432278     11.261529     13.732331
  C       1.117264     12.633769     13.926265
  H       1.647572     13.375310     13.347923
  C       0.165432     13.040925     14.812332
  H      -0.054186     14.092241     14.938880
  C      -0.548360     12.087210     15.577457
  C      -1.546047     12.466064     16.504480
  H      -1.764645     13.518422     16.629302
  C      -2.225060     11.522128     17.231920
  H      -2.985935     11.826254     17.937895
  C      -1.936494     10.153226     17.063448
  H      -2.477614      9.416059     17.640552
  C      -0.973730      9.752843     16.171306
  H      -0.753472      8.704463     16.042274
  C      -0.258886     10.705953     15.410816
  C       0.746973     10.311836     14.476310
  H       8.100004      8.965127     13.712680
  H       1.587409      8.743056     13.696375
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329946674741
  P       2.790465     10.818366     12.609664
  B       2.616936      9.066527     11.829210
  H       3.500898      8.970448     11.018657
  H       1.519923      9.103236     11.324293
  H       2.708958      8.206774     12.679135
  O       7.142117      8.852740     13.824082
  O       0.975457      8.985191     14.409194
  N       4.241689     11.067329     13.401236
  C       6.529883     10.130324     13.603805
  H       6.914915     10.840071     14.342142
  C       4.423866     12.313818     14.145281
  H       3.908091     12.308564     15.108565
  H       4.051157     13.152834     13.561866
  H       5.483064     12.485110     14.321147
  C       5.024147      9.903975     13.846694
  H       4.741422      9.074331     13.202859
  C       4.737281      9.515288     15.295550
  H       5.034471     10.305786     15.986176
  H       5.285789      8.613100     15.558913
  H       3.673134      9.322012     15.433507
  C       6.830261     10.663081     12.224030
  C       6.540250      9.908332     11.087275
  H       6.101327      8.925929     11.194007
  C       6.802699     10.412108      9.821217
  H       6.564728      9.820129      8.947159
  C       7.363809     11.678036      9.672644
  H       7.566751     12.069564      8.684612
  C       7.663894     12.433150     10.799236
  H       8.103585     13.416329     10.694069
  C       7.399006     11.923823     12.067174
  H       7.632660     12.514641     12.944283
  C       2.722061     12.050300     11.285721
  C       1.501221     12.365974     10.686704
  H       0.582102     11.942596     11.068528
  C       1.460748     13.227680      9.599451
  H       0.511215     13.469694      9.141050
  C       2.638165     13.779511      9.102829
  H       2.604838     14.454392      8.257738
  C       3.855701     13.460591      9.692391
  H       4.774391     13.882838      9.308006
  C       3.899800     12.594113     10.777629
  H       4.846726     12.339038     11.227260
  C       1.432913     11.264521     13.727834
  C       1.108797     12.636162     13.914954
  H       1.631648     13.378486     13.329806
  C       0.156143     13.041816     14.801259
  H      -0.070904     14.092701     14.922331
  C      -0.549578     12.087187     15.573567
  C      -1.547752     12.464349     16.501150
  H      -1.773051     13.516392     16.621046
  C      -2.218915     11.519720     17.235255
  H      -2.980407     11.822596     17.941808
  C      -1.921702     10.151470     17.073231
  H      -2.456866      9.413637     17.655863
  C      -0.958526      9.752794     16.180561
  H      -0.731393      8.704829     16.055913
  C      -0.251675     10.706808     15.413060
  C       0.754599     10.314407     14.477718
  H       8.093255      8.951620     13.712995
  H       1.606814      8.747028     13.705758
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329965984099
  P       2.792590     10.817311     12.611428
  B       2.619373      9.066951     11.827904
  H       3.501685      8.971447     11.015052
  H       1.521153      9.103372     11.325069
  H       2.713650      8.204773     12.675626
  O       7.144822      8.852475     13.816333
  O       0.979391      8.986572     14.417276
  N       4.238851     11.063831     13.410062
  C       6.530720     10.129755     13.600405
  H       6.917548     10.838947     14.338402
  C       4.418651     12.307440     14.159624
  H       3.906956     12.294262     15.125027
  H       4.038975     13.147869     13.582791
  H       5.477546     12.483594     14.331816
  C       5.026294      9.900817     13.848343
  H       4.742149      9.072035     13.203883
  C       4.745256      9.507852     15.297299
  H       5.039563     10.298920     15.988487
  H       5.299581      8.608398     15.557977
  H       3.682415      9.308752     15.437359
  C       6.825859     10.664503     12.220088
  C       6.529180      9.912276     11.083237
  H       6.088154      8.930839     11.190034
  C       6.788000     10.417164      9.816817
  H       6.545087      9.826997      8.942908
  C       7.351941     11.681880      9.667795
  H       7.551725     12.074372      8.679515
  C       7.658471     12.434649     10.794310
  H       8.100508     13.416731     10.688841
  C       7.397430     11.924055     12.062673
  H       7.636636     12.512876     12.939617
  C       2.727580     12.049429     11.287976
  C       1.508932     12.358455     10.680550
  H       0.589627     11.929766     11.055951
  C       1.470684     13.220146      9.593232
  H       0.522859     13.456642      9.128510
  C       2.648280     13.779039      9.104564
  H       2.616721     14.453836      8.259355
  C       3.863647     13.467265      9.702470
  H       4.782437     13.894959      9.324454
  C       3.905403     12.600749     10.787871
  H       4.851059     12.351453     11.243496
  C       1.431539     11.263946     13.725632
  C       1.103512     12.635607     13.907228
  H       1.624132     13.376870     13.318688
  C       0.149991     13.042722     14.792129
  H      -0.079803     14.093501     14.908776
  C      -0.553097     12.089585     15.568801
  C      -1.551908     12.468163     16.495221
  H      -1.779801     13.520137     16.610735
  C      -2.220470     11.524890     17.233552
  H      -2.982494     11.828717     17.939109
  C      -1.919838     10.156590     17.077149
  H      -2.452988      9.419987     17.663156
  C      -0.955915      9.756615     16.185781
  H      -0.725934      8.708797     16.065203
  C      -0.251661     10.709271     15.414024
  C       0.755461     10.315431     14.480066
  H       8.095934      8.953190     13.706921
  H       1.608951      8.746724     13.712505
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329977748833
  P       2.788895     10.809816     12.608756
  B       2.608204      9.059194     11.827211
  H       3.484456      8.959423     11.008311
  H       1.506719      9.097137     11.331636
  H       2.706157      8.196346     12.674126
  O       7.144717      8.845031     13.800749
  O       0.979277      8.989563     14.428538
  N       4.232503     11.051679     13.411417
  C       6.528420     10.123142     13.596475
  H       6.912498     10.826059     14.341542
  C       4.413715     12.292969     14.164334
  H       3.909815     12.273642     15.133443
  H       4.025744     13.134108     13.594462
  H       5.473115     12.473290     14.328313
  C       5.024360      9.888475     13.841147
  H       4.742382      9.063100     13.191726
  C       4.742790      9.485370     15.287252
  H       5.030819     10.274248     15.983310
  H       5.301837      8.588001     15.544255
  H       3.680841      9.279926     15.423494
  C       6.825248     10.671996     12.222002
  C       6.530855      9.931235     11.077017
  H       6.089437      8.949132     11.172788
  C       6.793012     10.448462      9.816299
  H       6.551983      9.867112      8.936179
  C       7.358241     11.714152      9.681128
  H       7.560037     12.116434      8.697384
  C       7.662626     12.455533     10.815708
  H       8.105533     13.438147     10.721047
  C       7.397950     11.932709     12.078389
  H       7.635525     12.512611     12.961503
  C       2.726855     12.039620     11.283002
  C       1.510382     12.338555     10.665877
  H       0.591669     11.903839     11.035163
  C       1.473730     13.197883      9.576786
  H       0.527734     13.426256      9.104699
  C       2.650758     13.764601      9.095578
  H       2.620464     14.437170      8.248758
  C       3.863841     13.463216      9.703240
  H       4.782172     13.896673      9.331263
  C       3.903926     12.599172     10.790713
  H       4.848060     12.358178     11.253205
  C       1.427640     11.262924     13.721470
  C       1.098236     12.635164     13.895149
  H       1.615774     13.373020     13.299899
  C       0.147746     13.047136     14.781242
  H      -0.082813     14.098223     14.891882
  C      -0.550814     12.098437     15.567233
  C      -1.546057     12.481985     16.495416
  H      -1.774593     13.534285     16.604979
  C      -2.210439     11.542733     17.242665
  H      -2.969730     11.850141     17.949379
  C      -1.909051     10.173761     17.093785
  H      -2.438996      9.440654     17.686764
  C      -0.948405      9.768962     16.201018
  H      -0.717645      8.720848     16.086048
  C      -0.248338     10.717409     15.420381
  C       0.755464     10.318744     14.485105
  H       8.096239      8.950347     13.700191
  H       1.601476      8.746221     13.718270
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329983995531
  P       2.790752     10.809667     12.609313
  B       2.608093      9.059529     11.826472
  H       3.483627      8.958008     11.007057
  H       1.506585      9.099591     11.331295
  H       2.704650      8.195846     12.672561
  O       7.144435      8.840844     13.794795
  O       0.990310      8.991751     14.438668
  N       4.232274     11.048825     13.416432
  C       6.528196     10.119693     13.594359
  H       6.914529     10.821334     14.339274
  C       4.412739     12.289071     14.171261
  H       3.910246     12.267352     15.140909
  H       4.022584     13.130460     13.603420
  H       5.472085     12.471027     14.333655
  C       5.024844      9.885157     13.842891
  H       4.741062      9.060716     13.193166
  C       4.746889      9.480642     15.289334
  H       5.036948     10.268918     15.985165
  H       5.306275      8.582995     15.544298
  H       3.685251      9.275800     15.427803
  C       6.821013     10.670403     12.219826
  C       6.521378      9.931864     11.074781
  H       6.079338      8.950071     11.170587
  C       6.779090     10.451030      9.813979
  H       6.533862      9.871547      8.933852
  C       7.344942     11.716390      9.678809
  H       7.542715     12.120447      8.695039
  C       7.654659     12.455394     10.813413
  H       8.098090     13.437710     10.718708
  C       7.394498     11.930678     12.076232
  H       7.636008     12.508870     12.959325
  C       2.732369     12.040879     11.284189
  C       1.518181     12.334107     10.659905
  H       0.599548     11.894125     11.022948
  C       1.484051     13.194674      9.571803
  H       0.539929     13.418611      9.093971
  C       2.661149     13.768146      9.098777
  H       2.632740     14.441356      8.252472
  C       3.871787     13.472613      9.713977
  H       4.790286     13.911114      9.348525
  C       3.909446     12.607525     10.800739
  H       4.851856     12.371037     11.268747
  C       1.426560     11.263715     13.719232
  C       1.090109     12.634890     13.884850
  H       1.603436     13.371804     13.284840
  C       0.137799     13.046980     14.769030
  H      -0.098323     14.097394     14.873572
  C      -0.555028     12.099269     15.561026
  C      -1.551402     12.482979     16.487859
  H      -1.785176     13.534646     16.591703
  C      -2.210293     11.544526     17.240972
  H      -2.970461     11.851981     17.946645
  C      -1.902131     10.176380     17.099517
  H      -2.427894      9.444044     17.697073
  C      -0.940262      9.771288     16.208181
  H      -0.704413      8.723762     16.098852
  C      -0.245763     10.718848     15.421684
  C       0.759212     10.320220     14.487952
  H       8.095975      8.947340     13.695545
  H       1.611746      8.748314     13.727837
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329987015659
  P       2.790353     10.808513     12.609363
  B       2.604632      9.057310     11.829066
  H       3.480033      8.952106     11.010117
  H       1.503466      9.099582     11.333536
  H       2.698431      8.195073     12.676652
  O       7.144269      8.837848     13.788630
  O       0.994617      8.993890     14.443258
  N       4.231662     11.046484     13.417927
  C       6.528043     10.117481     13.592179
  H       6.914994     10.816766     14.338967
  C       4.409430     12.284597     14.176895
  H       3.907557     12.258438     15.146752
  H       4.016823     13.126823     13.612011
  H       5.468493     12.468682     14.338999
  C       5.024745      9.882249     13.841114
  H       4.740905      9.059477     13.189265
  C       4.748298      9.474141     15.286806
  H       5.040338     10.260344     15.984202
  H       5.307039      8.575212     15.538648
  H       3.686639      9.270190     15.426083
  C       6.820338     10.671992     12.219133
  C       6.518031      9.937623     11.072163
  H       6.074452      8.956228     11.165456
  C       6.774802     10.460558      9.812765
  H       6.527130      9.884509      8.931046
  C       7.342633     11.725338      9.681008
  H       7.539299     12.132562      8.698312
  C       7.655519     12.459858     10.817557
  H       8.100600     13.441697     10.725457
  C       7.396140     11.931504     12.078982
  H       7.639938     12.506348     12.963641
  C       2.733989     12.039048     11.282964
  C       1.520847     12.327888     10.654702
  H       0.602513     11.885051     11.015067
  C       1.487719     13.187817      9.566118
  H       0.544473     13.408574      9.085024
  C       2.664599     13.764555      9.096586
  H       2.636892     14.437007      8.249636
  C       3.874064     13.472950      9.715748
  H       4.792640     13.913428      9.352791
  C       3.910842     12.608671     10.803238
  H       4.852498     12.374731     11.273870
  C       1.425645     11.265108     13.718262
  C       1.087082     12.635850     13.880042
  H       1.599278     13.371950     13.278034
  C       0.134384     13.048475     14.763628
  H      -0.103653     14.098745     14.865405
  C      -0.555900     12.101682     15.558727
  C      -1.552119     12.486052     16.485436
  H      -1.787804     13.537564     16.586625
  C      -2.208409     11.548437     17.241812
  H      -2.968433     11.856427     17.947434
  C      -1.897798     10.180579     17.103896
  H      -2.421589      9.448911     17.704034
  C      -0.936098      9.774712     16.212755
  H      -0.698545      8.727274     16.106222
  C      -0.244201     10.721352     15.422967
  C       0.760560     10.322245     14.489478
  H       8.095945      8.945561     13.691776
  H       1.613930      8.750130     13.730835
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329988247446
  P       2.789868     10.807052     12.608920
  B       2.602861      9.055714     11.829001
  H       3.477672      8.949989     11.009576
  H       1.501429      9.098820     11.334210
  H       2.696756      8.193862     12.676760
  O       7.144466      8.836059     13.786992
  O       0.995743      8.994245     14.445468
  N       4.231803     11.044546     13.417029
  C       6.527619     10.115687     13.591757
  H       6.914343     10.814253     14.339418
  C       4.410506     12.283093     14.174980
  H       3.908757     12.258225     15.144984
  H       4.018616     13.125153     13.609278
  H       5.469875     12.466252     14.336762
  C       5.024286      9.880098     13.840374
  H       4.740657      9.057496     13.188175
  C       4.748078      9.471867     15.286048
  H       5.041691     10.257433     15.983547
  H       5.305835      8.572086     15.537137
  H       3.686256      9.269070     15.426000
  C       6.819834     10.671954     12.219487
  C       6.518055      9.939021     11.071474
  H       6.075438      8.957026     11.163420
  C       6.773934     10.464202      9.812847
  H       6.526512      9.889324      8.930255
  C       7.340136     11.729898      9.682927
  H       7.535656     12.139129      8.700809
  C       7.652512     12.462969     10.820523
  H       8.096209     13.445600     10.729820
  C       7.394125     11.932317     12.081177
  H       7.637089     12.506236     12.966714
  C       2.734293     12.037703     11.282526
  C       1.521850     12.324109     10.651785
  H       0.603718     11.879000     11.009935
  C       1.489376     13.184337      9.563416
  H       0.546741     13.403309      9.080238
  C       2.666120     13.763655      9.096696
  H       2.638853     14.436344      8.249879
  C       3.874804     13.474334      9.718359
  H       4.793409     13.916579      9.357488
  C       3.910986     12.609806     10.805715
  H       4.852070     12.377592     11.278393
  C       1.425854     11.264957     13.718149
  C       1.087143     12.635721     13.878590
  H       1.599391     13.371335     13.276017
  C       0.134459     13.048898     14.761948
  H      -0.103826     14.099246     14.862706
  C      -0.555430     12.102734     15.558061
  C      -1.551587     12.487740     16.484613
  H      -1.787652     13.539302     16.584731
  C      -2.207324     11.550758     17.242188
  H      -2.967280     11.859301     17.947686
  C      -1.896258     10.182864     17.105697
  H      -2.419594      9.451606     17.706784
  C      -0.934678      9.776373     16.214752
  H      -0.696871      8.728842     16.109404
  C      -0.243272     10.722370     15.423732
  C       0.761372     10.322631     14.490446
  H       8.096179      8.944478     13.691275
  H       1.613537      8.749599     13.732022
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329988668048
  P       2.789733     10.806567     12.609107
  B       2.602583      9.055183     11.829384
  H       3.477413      8.949556     11.009939
  H       1.501095      9.098368     11.334660
  H       2.696616      8.193537     12.677360
  O       7.144826      8.835734     13.786048
  O       0.995711      8.994416     14.446328
  N       4.231924     11.044094     13.416884
  C       6.527816     10.115361     13.591390
  H       6.914492     10.813540     14.339465
  C       4.410614     12.282285     14.175417
  H       3.908604     12.257093     15.145304
  H       4.019131     13.124711     13.609972
  H       5.469979     12.465048     14.337696
  C       5.024460      9.879534     13.839878
  H       4.740966      9.057101     13.187394
  C       4.748480      9.470812     15.285438
  H       5.042672     10.255914     15.983219
  H       5.306010      8.570677     15.535848
  H       3.686661      9.268168     15.425787
  C       6.820058     10.672353     12.219427
  C       6.518073      9.940268     11.070911
  H       6.075315      8.958272     11.162240
  C       6.773843     10.466301      9.812617
  H       6.526218      9.892081      8.929646
  C       7.340148     11.732050      9.683499
  H       7.535411     12.142042      8.701642
  C       7.652848     12.464259     10.821574
  H       8.096663     13.446900     10.731491
  C       7.394570     11.932726     12.081893
  H       7.637752     12.505980     12.967811
  C       2.734166     12.036955     11.282593
  C       1.521633     12.323179     10.651853
  H       0.603563     11.878021     11.010129
  C       1.489000     13.183234      9.563346
  H       0.546332     13.402094      9.080174
  C       2.665708     13.762491      9.096397
  H       2.638310     14.435036      8.249459
  C       3.874468     13.473330      9.717970
  H       4.793075     13.915384      9.356848
  C       3.910777     12.609063     10.805557
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  C       1.087516     12.635739     13.878481
  H       1.599869     13.371158     13.275760
  C       0.134780     13.049187     14.761658
  H      -0.103457     14.099588     14.862086
  C      -0.555335     12.103274     15.557907
  C      -1.551715     12.488586     16.484133
  H      -1.787771     13.540194     16.583884
  C      -2.207698     11.551888     17.241817
  H      -2.967814     11.860706     17.947031
  C      -1.896689     10.183892     17.105753
  H      -2.420185      9.452791     17.706898
  C      -0.934935      9.777145     16.215133
  H      -0.697205      8.729551     16.110136
  C      -0.243229     10.722881     15.423996
  C       0.761577     10.322797     14.490976
  H       8.096561      8.944174     13.690659
  H       1.612889      8.749175     13.732539
60
Coordinates from ORCA-job OLWVIL-B3LYP+D4 E -1580.329988913846
  P       2.789591     10.806086     12.609357
  B       2.602258      9.054691     11.829701
  H       3.477184      8.949225     11.010292
  H       1.500766      9.098005     11.334934
  H       2.696364      8.193175     12.677862
  O       7.145205      8.835284     13.784695
  O       0.995993      8.994767     14.447654
  N       4.231957     11.043507     13.416990
  C       6.528054     10.114938     13.590883
  H       6.914716     10.812645     14.339398
  C       4.410451     12.281122     14.176508
  H       3.907892     12.255345     15.146108
  H       4.019553     13.124089     13.611459
  H       5.469741     12.463439     14.339681
  C       5.024696      9.878801     13.839357
  H       4.741327      9.056628     13.186499
  C       4.749022      9.469300     15.284731
  H       5.043874     10.253764     15.982945
  H       5.306302      8.568735     15.534216
  H       3.687231      9.266804     15.425528
  C       6.820105     10.672838     12.219253
  C       6.518024      9.941628     11.070187
  H       6.075451      8.959483     11.160834
  C       6.773343     10.468734      9.812250
  H       6.525586      9.895197      8.928877
  C       7.339296     11.734746      9.683999
  H       7.533906     12.145733      8.702433
  C       7.652273     12.466052     10.822593
  H       8.095872     13.448848     10.733180
  C       7.394465     11.933404     12.082552
  H       7.637812     12.505965     12.968872
  C       2.734286     12.036148     11.282662
  C       1.521840     12.321911     10.651422
  H       0.603779     11.876629     11.009574
  C       1.489281     13.181587      9.562622
  H       0.546729     13.400101      9.079080
  C       2.666029     13.760908      9.095750
  H       2.638679     14.433120      8.248546
  C       3.874682     13.472253      9.717742
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  C       3.910857     12.608444     10.805720
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  C       0.135043     13.049600     14.761271
  H      -0.103096     14.100054     14.861373
  C      -0.555265     12.103974     15.557739
  C      -1.551785     12.489652     16.483691
  H      -1.787784     13.541310     16.583054
  C      -2.207989     11.553277     17.241564
  H      -2.968204     11.862411     17.946528
  C      -1.897035     10.185170     17.105990
  H      -2.420647      9.454261     17.707260
  C      -0.935151      9.778121     16.215661
  H      -0.697494      8.730470     16.111052
  C      -0.243230     10.723548     15.424293
  C       0.761682     10.323066     14.491501
  H       8.096969      8.943773     13.689744
  H       1.612653      8.748884     13.733628
