54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.056927307750
  P       5.454800     13.646500     16.262900
  O       6.989700     15.046500     11.719100
  H       7.553600     14.811800     11.171800
  O       3.386500     15.944800     16.880900
  H       4.191900     15.931300     16.727000
  B       6.387400     15.240300     16.777300
  H       7.313500     15.161200     16.536900
  H       6.312800     15.362300     17.726000
  H       6.003600     15.995500     16.325900
  N       5.443700     13.360100     14.626900
  C       4.630000     12.252700     14.116800
  H       3.716400     12.537100     14.036400
  H       4.680800     11.511700     14.724400
  H       4.957800     11.983800     13.255000
  C       6.531000     13.891200     12.466000
  H       5.914000     13.372800     11.908100
  C       5.761300     14.457000     13.684500
  H       6.355600     15.084200     14.147600
  C       4.508000     15.225400     13.268900
  H       3.986300     14.687700     12.668500
  H       4.763800     16.039700     12.828000
  H       3.987700     15.433600     14.047700
  C       7.683200     13.008900     12.876900
  C       7.760600     11.702800     12.460200
  H       7.115600     11.353400     11.887100
  C       8.833200     10.887100     12.910200
  H       8.883300      9.995700     12.649200
  C       9.788700     11.416200     13.728700
  H      10.482100     10.875700     14.034800
  C       9.741600     12.699700     14.096200
  H      10.415500     13.053400     14.629300
  C       8.696100     13.503000     13.688200
  H       8.669500     14.391100     13.962300
  C       6.274400     12.238500     17.048800
  C       7.122100     11.396900     16.337600
  H       7.213300     11.493200     15.417200
  C       7.832000     10.412200     17.009200
  H       8.385600      9.837400     16.530500
  C       7.727000     10.275300     18.372400
  H       8.217900      9.622100     18.815100
  C       6.890500     11.111000     19.079200
  H       6.809300     11.014000     20.000900
  C       6.171800     12.091000     18.423800
  H       5.614300     12.656900     18.908600
  C       3.744000     13.540500     16.875900
  C       2.936800     14.672600     17.057700
  C       1.598400     14.528000     17.431400
  H       1.068500     15.282400     17.555200
  C       1.060900     13.278700     17.616400
  H       0.163700     13.196000     17.848400
  C       1.823800     12.154900     17.463800
  H       1.455600     11.312100     17.598700
  C       3.154400     12.295000     17.105000
  H       3.675000     11.530300     17.012200
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.274524356367
  P       5.453779     13.647373     16.263385
  O       6.987094     15.049441     11.725175
  H       7.580163     14.804992     11.150028
  O       3.376947     15.952774     16.882372
  H       4.223380     15.949671     16.719858
  B       6.386041     15.242017     16.773748
  H       7.347218     15.156047     16.522676
  H       6.306494     15.366722     17.759507
  H       5.986245     16.025059     16.302831
  N       5.442860     13.358934     14.627983
  C       4.628305     12.250250     14.116788
  H       3.691419     12.540018     14.032951
  H       4.680489     11.491196     14.739413
  H       4.965656     11.974395     13.234903
  C       6.531322     13.892565     12.468689
  H       5.903632     13.363967     11.898266
  C       5.760419     14.455457     13.686471
  H       6.365486     15.094440     14.159228
  C       4.506230     15.223685     13.267249
  H       3.972239     14.673039     12.650954
  H       4.769134     16.057786     12.815843
  H       3.971947     15.437723     14.064438
  C       7.686031     13.012574     12.877927
  C       7.764803     11.704306     12.455953
  H       7.098265     11.345008     11.863570
  C       8.835439     10.888027     12.899575
  H       8.885909      9.968592     12.625300
  C       9.795676     11.415021     13.721712
  H      10.512561     10.855606     14.034215
  C       9.746773     12.707648     14.097122
  H      10.442426     13.073319     14.648735
  C       8.697890     13.510490     13.691369
  H       8.667388     14.427264     13.976482
  C       6.271478     12.238652     17.050414
  C       7.117617     11.395559     16.337300
  H       7.210798     11.495270     15.386653
  C       7.827449     10.408571     17.007957
  H       8.397642      9.814339     16.512636
  C       7.722986     10.271404     18.374431
  H       8.229419      9.595544     18.831314
  C       6.886710     11.110213     19.083746
  H       6.803132     11.010541     20.035860
  C       6.168416     12.092326     18.427649
  H       5.593807     12.677805     18.928447
  C       3.742958     13.544020     16.877554
  C       2.933527     14.677119     17.059175
  C       1.595882     14.531865     17.433672
  H       1.048815     15.311350     17.560957
  C       1.058638     13.279894     17.620500
  H       0.132127     13.193866     17.860951
  C       1.826312     12.153692     17.467425
  H       1.448345     11.282139     17.607412
  C       3.156767     12.296114     17.107463
  H       3.696419     11.507509     17.011468
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.428272014776
  P       5.451924     13.647137     16.264041
  O       6.983199     15.052289     11.733317
  H       7.597719     14.802057     11.138882
  O       3.373470     15.959281     16.881009
  H       4.249761     15.964916     16.711893
  B       6.382993     15.243690     16.769348
  H       7.382911     15.149090     16.505816
  H       6.296659     15.369535     17.796420
  H       5.964751     16.057329     16.276260
  N       5.441545     13.355945     14.629160
  C       4.626583     12.245487     14.117163
  H       3.664114     12.539162     14.028838
  H       4.680512     11.467138     14.755920
  H       4.974490     11.961397     13.214127
  C       6.532214     13.893099     12.472255
  H       5.893660     13.352349     11.887070
  C       5.758645     14.451814     13.688434
  H       6.375235     15.104316     14.172214
  C       4.503559     15.219256     13.263359
  H       3.956579     14.654938     12.629483
  H       4.774026     16.074593     12.800453
  H       3.952927     15.440502     14.079168
  C       7.690484     13.016902     12.880386
  C       7.772495     11.706263     12.452277
  H       7.084968     11.337150     11.840183
  C       8.840418     10.890486     12.888373
  H       8.891610      9.943716     12.599411
  C       9.805699     11.414975     13.715411
  H      10.546405     10.836922     14.033522
  C       9.753330     12.718136     14.100547
  H      10.469759     13.095964     14.671280
  C       8.700201     13.519733     13.697051
  H       8.664198     14.464609     13.993801
  C       6.268278     12.237692     17.051995
  C       7.112468     11.393834     16.335646
  H       7.206606     11.497875     15.355057
  C       7.823196     10.404042     17.003596
  H       8.409496      9.791089     16.490524
  C       7.720241     10.265485     18.373880
  H       8.242483      9.566804     18.843794
  C       6.884329     11.107021     19.087459
  H       6.799186     11.004064     20.069783
  C       6.165615     12.091715     18.431840
  H       5.574348     12.696188     18.949485
  C       3.741477     13.546978     16.879707
  C       2.932717     14.682499     17.059692
  C       1.595636     14.540429     17.435288
  H       1.033971     15.346713     17.564835
  C       1.055658     13.286814     17.625767
  H       0.099912     13.199883     17.875011
  C       1.826754     12.155732     17.473206
  H       1.437815     11.256426     17.619363
  C       3.157181     12.297472     17.111666
  H       3.714489     11.484269     17.013234
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.563802351122
  P       5.446791     13.644042     16.265063
  O       6.972762     15.053312     11.748400
  H       7.617844     14.796944     11.130656
  O       3.376590     15.969780     16.876266
  H       4.292415     15.987424     16.696974
  B       6.376971     15.244983     16.758885
  H       7.437383     15.131351     16.472140
  H       6.277456     15.366343     17.852553
  H       5.928140     16.107133     16.229804
  N       5.435796     13.346904     14.630586
  C       4.619538     12.234083     14.120174
  H       3.616597     12.529195     14.023646
  H       4.676759     11.426569     14.783642
  H       4.982973     11.933730     13.185967
  C       6.534149     13.889860     12.479528
  H       5.882925     13.326392     11.868843
  C       5.751019     14.440011     13.689508
  H       6.384592     15.114956     14.190637
  C       4.495876     15.204325     13.248237
  H       3.929547     14.619272     12.586737
  H       4.778197     16.090953     12.765800
  H       3.915931     15.441249     14.088176
  C       7.700965     13.025384     12.890197
  C       7.795161     11.711570     12.454484
  H       7.079329     11.325220     11.812931
  C       8.860008     10.902599     12.879761
  H       8.916468      9.916839     12.568082
  C       9.830169     11.426234     13.715329
  H      10.608248     10.824639     14.041326
  C       9.765106     12.744421     14.115588
  H      10.508352     13.142751     14.716229
  C       8.703220     13.539719     13.713640
  H       8.653645     14.524844     14.027750
  C       6.262056     12.232181     17.051917
  C       7.099705     11.388371     16.325998
  H       7.191264     11.501877     15.302074
  C       7.813236     10.391993     16.983591
  H       8.420234      9.753064     16.440155
  C       7.716597     10.247794     18.359370
  H       8.262296      9.513663     18.844068
  C       6.885101     11.092485     19.084885
  H       6.801512     10.982254     20.111136
  C       6.164443     12.083404     18.435552
  H       5.551731     12.714452     18.981955
  C       3.737680     13.552970     16.885446
  C       2.935404     14.694971     17.061272
  C       1.599247     14.563731     17.440777
  H       1.021826     15.412903     17.571741
  C       1.050462     13.310694     17.640913
  H       0.052517     13.227545     17.905508
  C       1.822846     12.169106     17.489975
  H       1.415228     11.231273     17.648171
  C       3.152552     12.303349     17.123409
  H       3.732040     11.452091     17.022251
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.606710777843
  P       5.439367     13.634172     16.260634
  O       6.956141     15.042181     11.755699
  H       7.626835     14.782670     11.128602
  O       3.396468     15.984325     16.867253
  H       4.338273     16.005448     16.674302
  B       6.380616     15.236231     16.736627
  H       7.487724     15.094460     16.419231
  H       6.274062     15.342195     17.888458
  H       5.906053     16.143248     16.181263
  N       5.416545     13.330930     14.625528
  C       4.591060     12.221990     14.125165
  H       3.557066     12.516398     14.024964
  H       4.650374     11.392696     14.806549
  H       4.959104     11.900692     13.168242
  C       6.537457     13.876502     12.486565
  H       5.891445     13.282200     11.853566
  C       5.727905     14.417376     13.679769
  H       6.368494     15.113610     14.194364
  C       4.475710     15.170807     13.210036
  H       3.897908     14.565788     12.529348
  H       4.765961     16.076505     12.705305
  H       3.865049     15.430237     14.058335
  C       7.717248     13.038898     12.916907
  C       7.839689     11.720883     12.489776
  H       7.109361     11.306982     11.828550
  C       8.910204     10.935076     12.916575
  H       8.985793      9.919585     12.594885
  C       9.873655     11.475593     13.757333
  H      10.687731     10.871523     14.094802
  C       9.776839     12.803827     14.160002
  H      10.529133     13.230329     14.786541
  C       8.702041     13.578184     13.747169
  H       8.627626     14.593777     14.067235
  C       6.254593     12.215125     17.037025
  C       7.075017     11.370679     16.292389
  H       7.155855     11.498275     15.237081
  C       7.790201     10.361479     16.928091
  H       8.403845      9.704611     16.351859
  C       7.707860     10.204450     18.306384
  H       8.268695      9.436266     18.791738
  C       6.894051     11.052615     19.053353
  H       6.821712     10.931412     20.111890
  C       6.172512     12.056168     18.422436
  H       5.553324     12.706191     19.000485
  C       3.734261     13.563935     16.894478
  C       2.947850     14.717272     17.066808
  C       1.613848     14.605095     17.459442
  H       1.035434     15.492746     17.590269
  C       1.050822     13.359496     17.678070
  H       0.024281     13.289469     17.964990
  C       1.813622     12.204627     17.526198
  H       1.386213     11.242750     17.701571
  C       3.139567     12.320036     17.144008
  H       3.726403     11.435188     17.039553
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.612583786231
  P       5.436323     13.618963     16.243488
  O       6.947633     15.022421     11.748456
  H       7.630280     14.759545     11.122200
  O       3.419216     15.997705     16.826491
  H       4.367674     16.013638     16.610017
  B       6.407409     15.211115     16.702871
  H       7.529995     15.041442     16.348994
  H       6.314667     15.294471     17.887551
  H       5.921536     16.152259     16.148980
  N       5.382241     13.316452     14.606650
  C       4.525527     12.228520     14.122161
  H       3.483148     12.539459     14.031387
  H       4.576272     11.387929     14.807674
  H       4.876083     11.887706     13.152977
  C       6.546960     13.860295     12.491556
  H       5.928381     13.230565     11.847366
  C       5.692926     14.395401     13.655860
  H       6.319441     15.109864     14.181652
  C       4.444143     15.124670     13.148789
  H       3.866911     14.494561     12.472047
  H       4.734532     16.025992     12.613884
  H       3.812710     15.413226     13.987203
  C       7.737225     13.060533     12.962187
  C       7.890695     11.733004     12.573822
  H       7.159354     11.280545     11.917609
  C       8.974580     10.982710     13.021299
  H       9.076089      9.950137     12.718067
  C       9.922794     11.562493     13.854684
  H      10.761488     10.980340     14.210273
  C       9.787297     12.897801     14.231634
  H      10.528718     13.358250     14.869330
  C       8.701194     13.639497     13.789561
  H       8.599796     14.671848     14.090788
  C       6.249186     12.186873     16.999265
  C       7.048649     11.342271     16.232887
  H       7.122241     11.489822     15.167153
  C       7.757168     10.313199     16.842201
  H       8.365794      9.653135     16.240719
  C       7.683404     10.132786     18.218361
  H       8.240935      9.336290     18.690566
  C       6.893959     10.983255     18.988894
  H       6.833035     10.846323     20.059229
  C       6.179825     12.007124     18.382861
  H       5.568082     12.662772     18.985791
  C       3.740250     13.576593     16.902915
  C       2.968442     14.741038     17.065439
  C       1.641135     14.647780     17.487444
  H       1.070430     15.556828     17.610760
  C       1.071587     13.413383     17.745797
  H       0.040435     13.359463     18.065918
  C       1.820754     12.247985     17.595717
  H       1.383976     11.281938     17.801373
  C       3.137269     12.342235     17.180405
  H       3.719108     11.438748     17.076498
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613157158906
  P       5.432004     13.625745     16.258653
  O       6.973839     15.041368     11.772540
  H       7.630531     14.771052     11.120363
  O       3.381018     15.983024     16.784121
  H       4.335054     16.009937     16.582481
  B       6.380857     15.230028     16.730188
  H       7.515488     15.070307     16.375313
  H       6.275948     15.292595     17.926457
  H       5.882434     16.180575     16.177639
  N       5.386563     13.327011     14.618297
  C       4.519354     12.252951     14.128186
  H       3.477954     12.572943     14.030870
  H       4.555817     11.406689     14.811075
  H       4.871006     11.906091     13.158549
  C       6.563574     13.875700     12.503423
  H       5.938540     13.256497     11.851437
  C       5.707890     14.405823     13.671361
  H       6.336859     15.115250     14.204362
  C       4.465288     15.141758     13.167445
  H       3.862915     14.506664     12.514294
  H       4.759790     16.026651     12.604316
  H       3.850006     15.462835     14.009328
  C       7.746832     13.055339     12.954562
  C       7.863961     11.723205     12.568733
  H       7.100224     11.281260     11.938301
  C       8.945167     10.953238     12.987445
  H       9.018947      9.915838     12.683206
  C       9.925526     11.515483     13.794940
  H      10.765638     10.918055     14.128630
  C       9.822793     12.852433     14.174566
  H      10.586633     13.298173     14.800631
  C       8.743018     13.615876     13.755254
  H       8.670158     14.652738     14.057632
  C       6.255262     12.201847     17.018765
  C       7.074434     11.371599     16.258266
  H       7.161906     11.529306     15.192979
  C       7.786936     10.346626     16.869479
  H       8.417193      9.700736     16.270601
  C       7.693577     10.153286     18.242356
  H       8.251909      9.355509     18.717497
  C       6.885712     10.989912     19.007907
  H       6.813126     10.845584     20.079118
  C       6.169040     12.010474     18.399799
  H       5.540824     12.656215     19.000974
  C       3.731154     13.568571     16.902583
  C       2.944040     14.725805     17.038822
  C       1.614872     14.621591     17.454284
  H       1.033016     15.529081     17.558289
  C       1.059068     13.385343     17.729870
  H       0.025601     13.324354     18.049821
  C       1.822524     12.227049     17.599156
  H       1.394836     11.256410     17.815573
  C       3.139838     12.330701     17.189970
  H       3.732411     11.430072     17.096997
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613249348457
  P       5.437943     13.610021     16.235248
  O       6.961647     15.029604     11.763274
  H       7.610732     14.756813     11.105173
  O       3.434092     15.999535     16.777457
  H       4.389259     16.012106     16.576678
  B       6.425171     15.196388     16.696869
  H       7.556126     15.010224     16.319910
  H       6.334775     15.243901     17.902899
  H       5.938179     16.169389     16.154864
  N       5.357262     13.315535     14.593678
  C       4.488810     12.237155     14.121372
  H       3.441757     12.544877     14.045884
  H       4.546562     11.387937     14.799722
  H       4.821435     11.892491     13.143490
  C       6.563501     13.866558     12.503470
  H       5.974953     13.216001     11.847193
  C       5.664020     14.391567     13.639478
  H       6.261358     15.124969     14.177045
  C       4.415092     15.084645     13.098632
  H       3.818857     14.411477     12.478758
  H       4.697029     15.942858     12.489728
  H       3.793226     15.441308     13.921633
  C       7.752687     13.086656     13.005017
  C       7.900188     11.743737     12.669993
  H       7.153003     11.265873     12.045345
  C       8.987603     11.008861     13.133162
  H       9.087247      9.963678     12.863824
  C       9.941805     11.616141     13.938836
  H      10.789504     11.048122     14.303517
  C       9.804150     12.960535     14.275144
  H      10.543436     13.438925     14.907135
  C       8.720317     13.690195     13.808792
  H       8.621758     14.734530     14.077459
  C       6.253418     12.170833     16.972880
  C       7.025854     11.323526     16.183190
  H       7.080322     11.483793     15.116106
  C       7.730103     10.276709     16.765283
  H       8.325045      9.619716     16.142015
  C       7.673898     10.077354     18.139172
  H       8.222461      9.259899     18.592456
  C       6.913855     10.931015     18.934191
  H       6.872499     10.783199     20.006825
  C       6.205173     11.973656     18.354740
  H       5.613580     12.631969     18.979312
  C       3.747021     13.581222     16.905331
  C       2.980733     14.751935     17.044962
  C       1.656125     14.670461     17.481358
  H       1.092334     15.589521     17.586603
  C       1.085500     13.445944     17.775162
  H       0.057382     13.404174     18.115539
  C       1.828000     12.275075     17.639404
  H       1.388047     11.312385     17.867775
  C       3.139773     12.354812     17.208438
  H       3.714292     11.443391     17.106281
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613492444117
  P       5.439447     13.619201     16.251917
  O       6.982170     15.064454     11.794875
  H       7.606019     14.795797     11.112243
  O       3.396545     15.986122     16.741671
  H       4.353639     16.009892     16.555922
  B       6.407064     15.215566     16.722230
  H       7.544241     15.036977     16.363273
  H       6.297419     15.264124     17.926146
  H       5.922683     16.184103     16.171069
  N       5.377010     13.322811     14.609278
  C       4.517050     12.241236     14.128821
  H       3.469672     12.543021     14.047888
  H       4.575128     11.390752     14.804305
  H       4.857252     11.901367     13.152667
  C       6.568100     13.889252     12.506214
  H       5.963637     13.266686     11.838563
  C       5.684654     14.404154     13.660178
  H       6.290010     15.128677     14.199854
  C       4.434156     15.109119     13.139557
  H       3.820282     14.440911     12.533393
  H       4.713702     15.961639     12.523164
  H       3.831118     15.473497     13.972016
  C       7.748667     13.076007     12.974284
  C       7.876470     11.743750     12.591287
  H       7.121764     11.299213     11.953119
  C       8.956051     10.978526     13.022777
  H       9.040311      9.943320     12.716593
  C       9.921500     11.544300     13.845244
  H      10.762133     10.953097     14.185543
  C       9.803908     12.877559     14.228889
  H      10.551466     13.322877     14.873363
  C       8.728173     13.637952     13.793543
  H       8.645447     14.672678     14.098196
  C       6.259236     12.191444     17.006309
  C       7.056867     11.351463     16.234119
  H       7.129262     11.508993     15.168988
  C       7.764981     10.316767     16.833463
  H       8.380606      9.667391     16.224677
  C       7.686624     10.121730     18.206822
  H       8.237598      9.314610     18.672923
  C       6.900420     10.967613     18.984279
  H       6.841401     10.823430     20.055484
  C       6.189288     11.998923     18.387964
  H       5.579273     12.651561     18.998759
  C       3.741419     13.573987     16.902503
  C       2.957719     14.735738     17.020392
  C       1.628632     14.640691     17.440065
  H       1.051841     15.552328     17.527045
  C       1.070918     13.411650     17.739783
  H       0.040047     13.359442     18.066683
  C       1.831250     12.249795     17.627526
  H       1.402047     11.284672     17.860908
  C       3.147406     12.342923     17.212509
  H       3.735177     11.439413     17.128415
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613549791222
  P       5.437306     13.622885     16.256411
  O       6.989337     15.062762     11.797857
  H       7.589755     14.788814     11.097332
  O       3.395170     15.981939     16.753598
  H       4.353511     16.006970     16.579808
  B       6.394450     15.223398     16.734608
  H       7.531848     15.053814     16.376080
  H       6.282827     15.262843     17.937776
  H       5.905923     16.192525     16.190374
  N       5.378946     13.328194     14.613367
  C       4.522194     12.245578     14.129436
  H       3.474594     12.544137     14.049877
  H       4.583025     11.393140     14.801214
  H       4.863110     11.911028     13.152350
  C       6.569028     13.889145     12.508326
  H       5.958970     13.271192     11.842501
  C       5.691839     14.408713     13.665033
  H       6.301536     15.129507     14.203929
  C       4.443777     15.120767     13.148084
  H       3.816676     14.450799     12.559068
  H       4.725503     15.960570     12.516602
  H       3.853930     15.502016     13.981464
  C       7.746646     13.068779     12.972574
  C       7.863809     11.734482     12.592964
  H       7.103631     11.293252     11.960650
  C       8.941490     10.964035     13.020241
  H       9.016924      9.927993     12.718037
  C       9.917212     11.527737     13.832214
  H      10.756661     10.933608     14.167445
  C       9.811418     12.863459     14.210393
  H      10.566833     13.306939     14.845313
  C       8.736232     13.628306     13.781319
  H       8.662705     14.664173     14.081102
  C       6.262771     12.199052     17.011266
  C       7.066247     11.363046     16.240300
  H       7.140932     11.521678     15.176346
  C       7.776225     10.330129     16.840781
  H       8.393714      9.682979     16.233301
  C       7.695878     10.134383     18.213954
  H       8.248328      9.329886     18.680592
  C       6.904803     10.977073     18.990076
  H       6.843424     10.831899     20.060048
  C       6.190960     12.005935     18.392744
  H       5.577551     12.655219     19.002031
  C       3.737855     13.569065     16.901478
  C       2.953552     14.729874     17.022614
  C       1.622536     14.632526     17.435022
  H       1.046100     15.543065     17.524414
  C       1.063585     13.401402     17.724548
  H       0.031709     13.346969     18.044713
  C       1.825064     12.240365     17.610298
  H       1.395393     11.274698     17.836027
  C       3.143583     12.336170     17.202740
  H       3.731874     11.434282     17.117060
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613583337781
  P       5.439246     13.624117     16.255718
  O       6.997316     15.068783     11.804644
  H       7.569276     14.792593     11.081993
  O       3.385153     15.977827     16.722331
  H       4.343150     16.005823     16.550598
  B       6.400439     15.221325     16.738687
  H       7.537505     15.047698     16.382932
  H       6.284442     15.254571     17.941459
  H       5.919696     16.195588     16.197584
  N       5.378649     13.331466     14.612623
  C       4.522789     12.248422     14.128241
  H       3.473879     12.542803     14.057666
  H       4.591638     11.392179     14.793845
  H       4.858057     11.921539     13.147065
  C       6.570887     13.894114     12.509413
  H       5.961539     13.279600     11.840497
  C       5.692666     14.412772     13.665730
  H       6.301540     15.133024     14.206035
  C       4.444290     15.125031     13.149897
  H       3.805995     14.448265     12.581965
  H       4.724060     15.949993     12.499037
  H       3.866597     15.524382     13.982736
  C       7.745705     13.070555     12.976253
  C       7.860979     11.735799     12.597474
  H       7.102453     11.296469     11.962970
  C       8.935855     10.963256     13.028036
  H       9.009516      9.927379     12.727224
  C       9.911081     11.525753     13.841674
  H      10.748312     10.930617     14.178672
  C       9.807623     12.862128     14.218211
  H      10.562497     13.304505     14.853448
  C       8.734579     13.628788     13.786678
  H       8.662419     14.664509     14.085148
  C       6.264735     12.199652     17.008422
  C       7.067255     11.363735     16.235988
  H       7.142430     11.524120     15.172926
  C       7.775567     10.328714     16.834902
  H       8.390844      9.681540     16.226378
  C       7.695045     10.131092     18.207842
  H       8.246155      9.325803     18.673157
  C       6.904865     10.973623     18.985221
  H       6.842783     10.826658     20.054251
  C       6.192280     12.004377     18.389536
  H       5.579799     12.652863     18.999470
  C       3.739998     13.568509     16.900847
  C       2.950308     14.727215     17.009270
  C       1.619853     14.628601     17.422822
  H       1.040175     15.537312     17.501766
  C       1.066242     13.398010     17.725135
  H       0.034924     13.342293     18.044695
  C       1.832924     12.239210     17.623407
  H       1.407829     11.274708     17.859433
  C       3.151284     12.336444     17.215177
  H       3.743778     11.437047     17.140567
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613603466201
  P       5.440067     13.621959     16.252709
  O       7.000100     15.072739     11.808964
  H       7.555902     14.797564     11.073141
  O       3.396619     15.979529     16.734280
  H       4.355873     16.005147     16.568720
  B       6.403629     15.218069     16.734616
  H       7.540270     15.041772     16.378910
  H       6.286815     15.249627     17.937446
  H       5.925794     16.194228     16.194587
  N       5.376781     13.328827     14.610040
  C       4.521020     12.244738     14.127693
  H       3.470515     12.536008     14.065167
  H       4.597159     11.386295     14.790085
  H       4.850712     11.922255     13.143084
  C       6.571403     13.895897     12.508217
  H       5.965450     13.282952     11.834695
  C       5.688694     14.410742     13.662954
  H       6.294316     15.133230     14.204498
  C       4.438460     15.118487     13.144886
  H       3.798933     14.435779     12.585041
  H       4.715602     15.937914     12.485666
  H       3.862519     15.523616     13.976359
  C       7.745353     13.072427     12.978102
  C       7.865264     11.739348     12.595072
  H       7.111364     11.301025     11.954047
  C       8.938707     10.967044     13.029380
  H       9.015893      9.932180     12.725283
  C       9.907073     11.527677     13.852453
  H      10.742517     10.932108     14.193733
  C       9.798878     12.862578     14.233482
  H      10.548848     13.303827     14.875608
  C       8.727723     13.629295     13.797240
  H       8.651459     14.663880     14.099398
  C       6.266054     12.198122     17.006182
  C       7.065176     11.359583     16.233238
  H       7.136877     11.517256     15.169364
  C       7.775632     10.326248     16.832434
  H       8.389061      9.677576     16.223239
  C       7.699705     10.132121     18.206145
  H       8.252762      9.328146     18.671881
  C       6.912364     10.976878     18.984005
  H       6.854076     10.832884     20.053863
  C       6.198073     12.006345     18.388050
  H       5.588160     12.656998     18.998590
  C       3.741391     13.567996     16.899294
  C       2.955875     14.729000     17.012869
  C       1.625215     14.633692     17.426159
  H       1.049182     15.544525     17.509912
  C       1.067148     13.403672     17.722949
  H       0.035382     13.350163     18.042124
  C       1.829704     12.242616     17.616139
  H       1.401003     11.278442     17.847866
  C       3.148530     12.336770     17.208502
  H       3.737819     11.435406     17.129339
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613614562629
  P       5.439647     13.622443     16.252130
  O       7.002803     15.073443     11.809646
  H       7.547294     14.796998     11.065419
  O       3.395824     15.978982     16.735253
  H       4.355099     16.004750     16.567994
  B       6.402309     15.218229     16.735900
  H       7.538607     15.043112     16.379753
  H       6.285974     15.247615     17.938432
  H       5.923928     16.194761     16.198518
  N       5.377078     13.330264     14.609604
  C       4.522814     12.245448     14.125854
  H       3.471057     12.534419     14.067450
  H       4.603443     11.384850     14.785503
  H       4.850837     11.927589     13.138932
  C       6.572521     13.897153     12.508674
  H       5.966052     13.285184     11.834393
  C       5.689694     14.412324     13.663058
  H       6.295997     15.134381     14.204928
  C       4.439906     15.120971     13.144391
  H       3.801001     14.437993     12.583333
  H       4.717984     15.941044     12.485849
  H       3.862871     15.524995     13.976050
  C       7.745290     13.072136     12.979346
  C       7.862285     11.738096     12.599287
  H       7.106537     11.299380     11.959943
  C       8.934383     10.964597     13.034880
  H       9.009217      9.928383     12.733210
  C       9.904317     11.525026     13.856164
  H      10.738278     10.927836     14.199626
  C       9.799234     12.861321     14.233843
  H      10.551084     13.302916     14.874259
  C       8.729463     13.629107     13.796279
  H       8.655520     14.665043     14.095836
  C       6.266196     12.198469     17.005163
  C       7.064822     11.359896     16.231957
  H       7.135409     11.516926     15.167445
  C       7.776591     10.327447     16.831043
  H       8.390409      9.678772     16.221406
  C       7.701989     10.133896     18.204906
  H       8.256543      9.330420     18.670751
  C       6.914587     10.978356     18.983032
  H       6.857221     10.834711     20.053444
  C       6.199114     12.007045     18.387139
  H       5.588832     12.657730     18.998060
  C       3.740987     13.567381     16.898688
  C       2.955371     14.728160     17.013598
  C       1.624856     14.632470     17.427024
  H       1.048285     15.543342     17.512057
  C       1.067068     13.401978     17.722757
  H       0.034937     13.347899     18.042169
  C       1.829726     12.241161     17.614572
  H       1.401001     11.276341     17.845639
  C       3.148430     12.335773     17.206663
  H       3.738176     11.434239     17.126454
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613619065686
  P       5.439389     13.623483     16.251686
  O       7.007244     15.074751     11.811955
  H       7.540646     14.797905     11.059682
  O       3.392519     15.977844     16.735583
  H       4.351744     16.004577     16.566937
  B       6.400596     15.219698     16.735952
  H       7.536648     15.045823     16.379778
  H       6.284767     15.248638     17.938060
  H       5.921341     16.195596     16.199833
  N       5.377364     13.331670     14.609336
  C       4.520284     12.249290     14.124671
  H       3.468638     12.540081     14.070312
  H       4.601861     11.386578     14.781720
  H       4.845249     11.934401     13.135746
  C       6.574579     13.898356     12.509127
  H       5.967446     13.288513     11.833387
  C       5.691749     14.413675     13.663459
  H       6.298939     15.134718     14.205897
  C       4.442956     15.123902     13.144395
  H       3.805192     14.441891     12.580441
  H       4.722564     15.945606     12.488368
  H       3.864357     15.525688     13.976226
  C       7.745600     13.070558     12.979503
  C       7.859393     11.736243     12.599875
  H       7.102269     11.298772     11.960871
  C       8.929884     10.960396     13.035513
  H       9.002445      9.923735     12.733901
  C       9.901347     11.518797     13.856208
  H      10.733722     10.919385     14.200377
  C       9.799429     12.855515     14.233467
  H      10.552781     13.295728     14.873478
  C       8.731363     13.625540     13.795918
  H       8.659964     14.662045     14.094956
  C       6.267068     12.200112     17.005080
  C       7.068620     11.363466     16.232987
  H       7.140901     11.521053     15.168436
  C       7.781324     10.332118     16.832845
  H       8.397942      9.684986     16.223927
  C       7.704720     10.137820     18.206460
  H       8.260212      9.335051     18.672988
  C       6.914288     10.980374     18.983575
  H       6.855271     10.836053     20.054060
  C       6.197986     12.007984     18.386862
  H       5.585065     12.657271     18.997066
  C       3.740760     13.566632     16.898255
  C       2.953683     14.726364     17.013657
  C       1.623412     14.628897     17.427373
  H       1.045228     15.538952     17.513046
  C       1.067330     13.397530     17.722841
  H       0.035165     13.341955     18.042723
  C       1.831327     12.237749     17.613883
  H       1.403703     11.272098     17.844698
  C       3.149787     12.334135     17.205636
  H       3.740837     11.433203     17.124684
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613621020774
  P       5.439942     13.624255     16.252379
  O       7.009568     15.078232     11.814733
  H       7.536540     14.802148     11.057699
  O       3.390860     15.977519     16.734030
  H       4.350134     16.004732     16.565372
  B       6.399822     15.221042     16.737042
  H       7.536149     15.047913     16.381456
  H       6.283678     15.250234     17.939032
  H       5.919960     16.196338     16.200754
  N       5.379312     13.332550     14.609929
  C       4.524316     12.248858     14.124465
  H       3.471861     12.537011     14.072215
  H       4.609233     11.385091     14.779723
  H       4.848773     11.936951     13.134457
  C       6.575396     13.900941     12.509371
  H       5.967912     13.292988     11.832236
  C       5.692511     14.415109     13.664271
  H       6.299337     15.136392     14.206764
  C       4.443009     15.124387     13.145920
  H       3.806737     14.442574     12.580059
  H       4.721881     15.947877     12.491908
  H       3.863293     15.523653     13.978185
  C       7.745118     13.070722     12.978509
  C       7.856104     11.736462     12.597994
  H       7.097979     11.300891     11.958825
  C       8.924805     10.957945     13.033394
  H       8.995178      9.921296     12.731103
  C       9.897141     11.513569     13.854828
  H      10.727788     10.911905     14.199263
  C       9.798089     12.850231     14.232917
  H      10.552025     13.288165     14.873853
  C       8.731994     13.622968     13.795454
  H       8.662717     14.659409     14.095307
  C       6.267797     12.201259     17.006442
  C       7.070280     11.365230     16.234770
  H       7.142683     11.522710     15.170231
  C       7.783748     10.334576     16.834903
  H       8.401614      9.688320     16.226250
  C       7.706651     10.140196     18.208460
  H       8.262553      9.337804     18.675219
  C       6.915080     10.982042     18.985215
  H       6.855745     10.837670     20.055700
  C       6.198268     12.009106     18.388205
  H       5.584630     12.657997     18.998148
  C       3.740851     13.566666     16.897708
  C       2.952825     14.725826     17.012194
  C       1.622337     14.627384     17.425067
  H       1.043136     15.536880     17.510017
  C       1.067065     13.395701     17.720637
  H       0.034794     13.339451     18.040143
  C       1.831953     12.236472     17.612447
  H       1.404865     11.270543     17.843224
  C       3.150550     12.333762     17.204917
  H       3.742317     11.433248     17.124355
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613622401178
  P       5.440075     13.624887     16.252818
  O       7.010957     15.079403     11.816015
  H       7.534410     14.803861     11.056470
  O       3.389878     15.977711     16.735746
  H       4.349037     16.005231     16.566580
  B       6.399396     15.222144     16.736934
  H       7.535886     15.049353     16.381316
  H       6.283681     15.252374     17.938983
  H       5.918723     16.196713     16.199968
  N       5.379997     13.332989     14.610256
  C       4.524576     12.249637     14.124754
  H       3.472135     12.537707     14.073824
  H       4.610233     11.385267     14.779017
  H       4.848071     11.938821     13.134176
  C       6.576153     13.901601     12.509373
  H       5.968674     13.294398     11.831632
  C       5.693030     14.415489     13.664362
  H       6.299689     15.136944     14.206674
  C       4.443548     15.124413     13.145788
  H       3.808758     14.443433     12.577468
  H       4.722583     15.949596     12.494125
  H       3.862431     15.521727     13.977914
  C       7.745231     13.070350     12.978073
  C       7.854501     11.735859     12.597830
  H       7.095927     11.301135     11.958749
  C       8.922078     10.955952     13.033548
  H       8.991049      9.919207     12.731536
  C       9.894989     11.510403     13.855041
  H      10.724537     10.907633     14.199892
  C       9.797793     12.847263     14.232703
  H      10.551978     13.284078     14.873986
  C       8.732882     13.621419     13.794894
  H       8.664932     14.657927     14.094576
  C       6.268068     12.202048     17.007019
  C       7.071989     11.367321     16.235467
  H       7.144956     11.525516     15.171199
  C       7.786272     10.337141     16.835462
  H       8.405649      9.692366     16.226909
  C       7.708238     10.141786     18.208818
  H       8.264510      9.339679     18.675452
  C       6.915095     10.982267     18.985484
  H       6.855136     10.837161     20.055749
  C       6.197746     12.009025     18.388623
  H       5.583193     12.656995     18.998478
  C       3.740839     13.566897     16.897745
  C       2.952365     14.725680     17.012872
  C       1.621752     14.626264     17.425242
  H       1.041978     15.535268     17.510526
  C       1.066911     13.394191     17.719824
  H       0.034700     13.337357     18.039144
  C       1.832273     12.235322     17.611069
  H       1.405518     11.269126     17.840971
  C       3.150902     12.333498     17.203917
  H       3.742993     11.433368     17.122710
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613623001195
  P       5.440288     13.624904     16.252952
  O       7.011044     15.079866     11.816483
  H       7.533762     14.804784     11.056340
  O       3.390449     15.978141     16.737098
  H       4.349457     16.005526     16.567400
  B       6.399566     15.222446     16.736292
  H       7.536138     15.049732     16.380233
  H       6.284496     15.253597     17.938534
  H       5.918144     16.196546     16.198645
  N       5.380433     13.332780     14.610301
  C       4.524888     12.249468     14.124963
  H       3.472439     12.537377     14.074546
  H       4.610892     11.384869     14.778805
  H       4.847930     11.939008     13.134169
  C       6.576162     13.901713     12.509191
  H       5.968873     13.294666     11.831202
  C       5.692878     14.415291     13.664263
  H       6.299341     15.137034     14.206339
  C       4.443093     15.123689     13.145781
  H       3.809070     14.443139     12.576249
  H       4.721844     15.949906     12.495346
  H       3.861352     15.519973     13.977906
  C       7.745096     13.070352     12.977975
  C       7.853932     11.735688     12.598082
  H       7.095569     11.301214     11.958725
  C       8.920917     10.955373     13.034448
  H       8.989451      9.918579     12.732810
  C       9.893707     11.509578     13.856295
  H      10.722682     10.906502     14.201717
  C       9.797067     12.846604     14.233451
  H      10.551072     13.283125     14.875011
  C       8.732681     13.621176     13.795027
  H       8.665026     14.657713     14.094433
  C       6.268207     12.202060     17.007107
  C       7.073200     11.368387     16.235484
  H       7.146569     11.527306     15.171457
  C       7.787959     10.338373     16.835206
  H       8.408208      9.694655     16.226570
  C       7.709252     10.142102     18.208400
  H       8.265800      9.340183     18.674837
  C       6.915017     10.981510     18.985134
  H       6.854545     10.835656     20.055183
  C       6.197282     12.008165     18.388556
  H       5.582069     12.655341     18.998447
  C       3.740988     13.567161     16.897661
  C       2.952729     14.726017     17.013352
  C       1.622078     14.626519     17.425649
  H       1.042466     15.535495     17.511385
  C       1.066984     13.394403     17.719475
  H       0.034809     13.337619     18.038641
  C       1.832155     12.235417     17.610103
  H       1.405261     11.269233     17.839391
  C       3.150819     12.333660     17.203116
  H       3.742763     11.433577     17.121536
54
Coordinates from ORCA-job OLWVEH-B3LYP+D4 E -1426.613623148765
  P       5.440234     13.624935     16.253023
  O       7.010835     15.079579     11.816211
  H       7.533830     14.804485     11.056256
  O       3.390707     15.978393     16.738491
  H       4.349641     16.005761     16.568547
  B       6.399710     15.222483     16.736069
  H       7.536323     15.049587     16.379936
  H       6.284751     15.254124     17.938389
  H       5.918253     16.196464     16.197926
  N       5.380538     13.332697     14.610339
  C       4.525028     12.249329     14.125099
  H       3.472565     12.537192     14.074595
  H       4.611008     11.384760     14.778990
  H       4.848073     11.938761     13.134335
  C       6.576015     13.901490     12.509049
  H       5.968662     13.294392     11.831181
  C       5.692886     14.415153     13.664228
  H       6.299508     15.136905     14.206120
  C       4.443088     15.123685     13.145872
  H       3.808860     14.443290     12.576399
  H       4.721829     15.949927     12.495415
  H       3.861534     15.520162     13.978040
  C       7.744996     13.070216     12.977956
  C       7.853618     11.735354     12.598634
  H       7.095206     11.300750     11.959457
  C       8.920440     10.955051     13.035354
  H       8.988710      9.918094     12.734293
  C       9.893342     11.509479     13.856965
  H      10.722107     10.906371     14.202789
  C       9.797027     12.846752     14.233369
  H      10.551181     13.283478     14.874583
  C       8.732737     13.621305     13.794619
  H       8.665253     14.657993     14.093489
  C       6.268110     12.202049     17.007057
  C       7.073665     11.368960     16.235351
  H       7.147186     11.528267     15.171412
  C       7.788747     10.339083     16.834913
  H       8.409408      9.695897     16.226168
  C       7.709773     10.142328     18.208031
  H       8.266622      9.340591     18.674376
  C       6.914930     10.981103     18.984827
  H       6.854219     10.834838     20.054788
  C       6.196886     12.007653     18.388417
  H       5.581259     12.654354     18.998363
  C       3.740914     13.567246     16.897662
  C       2.952825     14.726159     17.013961
  C       1.622153     14.626644     17.426190
  H       1.042763     15.535696     17.512460
  C       1.066828     13.394461     17.719281
  H       0.034618     13.337679     18.038272
  C       1.831832     12.235397     17.609280
  H       1.404790     11.269167     17.838002
  C       3.150533     12.333672     17.202430
  H       3.742343     11.433560     17.120440
