60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1578.754099277647
  P       2.759300     10.759500     12.628900
  B       2.513800      9.009500     11.873500
  H       3.215900      8.831300     11.243700
  H       1.664600      8.969800     11.427400
  H       2.537900      8.352300     12.573600
  O       7.180500      8.775700     13.603500
  O       0.862700      9.027900     14.471300
  N       4.238300     10.971300     13.363300
  C       6.556900     10.067000     13.524900
  H       6.861300     10.617300     14.276300
  C       4.442300     12.175200     14.185100
  H       3.873600     12.136000     14.956300
  H       4.228600     12.955600     13.668700
  H       5.360200     12.219100     14.465300
  C       5.055000      9.781300     13.685100
  H       4.822500      9.087500     13.032900
  C       4.739300      9.219000     15.073200
  H       4.911400      9.890400     15.736900
  H       5.292500      8.453400     15.242400
  H       3.815600      8.960100     15.111700
  C       6.904500     10.761100     12.232800
  C       6.813900     10.100000     11.021900
  H       6.549900      9.207900     11.003500
  C       7.111800     10.749600      9.837800
  H       7.047000     10.293300      9.028900
  C       7.500600     12.064300      9.853200
  H       7.696000     12.500100      9.055400
  C       7.601200     12.730900     11.034200
  H       7.858500     13.624300     11.042300
  C       7.323300     12.082300     12.223200
  H       7.418400     12.538900     13.027600
  C       2.661300     11.955300     11.272700
  C       1.430500     12.310200     10.734000
  H       0.644200     12.025200     11.139500
  C       1.378300     13.091700      9.587000
  H       0.554200     13.326600      9.224900
  C       2.527300     13.517300      8.986300
  H       2.482800     14.038200      8.216400
  C       3.740200     13.180700      9.511200
  H       4.520700     13.477500      9.101300
  C       3.815600     12.394200     10.659300
  H       4.645500     12.165100     11.012300
  C       1.452900     11.276300     13.778900
  C       1.176400     12.669800     13.951500
  H       1.658700     13.289200     13.453200
  C       0.236000     13.115900     14.815700
  H       0.078300     14.028500     14.894400
  C      -0.510400     12.202700     15.602200
  C      -1.541700     12.628300     16.474700
  H      -1.753500     13.532900     16.530000
  C      -2.228400     11.730400     17.234700
  H      -2.898700     12.028000     17.805200
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  H      -2.405400      9.764500     17.695700
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  C      -0.238100     10.821600     15.501100
  C       0.737300     10.376900     14.548300
  H       7.989100      8.971200     13.811800
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1578.985147498694
  P       2.759351     10.757190     12.628208
  B       2.517369      9.007152     11.871891
  H       3.247417      8.826974     11.218515
  H       1.635415      8.968687     11.409691
  H       2.544057      8.324850     12.598273
  O       7.183514      8.772369     13.604214
  O       0.854554      9.022143     14.478359
  N       4.239495     10.970092     13.363408
  C       6.559665     10.065525     13.525438
  H       6.870628     10.626574     14.291876
  C       4.443112     12.174706     14.187648
  H       3.861302     12.135309     14.978920
  H       4.224117     12.974397     13.659080
  H       5.383087     12.219778     14.473443
  C       5.056509      9.780530     13.684906
  H       4.820015      9.073471     13.019556
  C       4.740685      9.219815     15.075022
  H       4.916956      9.908022     15.754625
  H       5.307055      8.435802     15.249245
  H       3.794514      8.954968     15.114309
  C       6.908323     10.758711     12.232602
  C       6.816504     10.093343     11.020756
  H       6.542619      9.172733     11.003692
  C       7.116289     10.741134      9.833922
  H       7.048971     10.268475      9.000033
  C       7.508578     12.059530      9.847380
  H       7.711774     12.507946      9.023094
  C       7.609765     12.730053     11.033023
  H       7.876986     13.652073     11.041400
  C       7.329305     12.081363     12.224240
  H       7.427417     12.552744     13.054981
  C       2.658724     11.956465     11.273797
  C       1.423633     12.308978     10.737493
  H       0.613289     12.011134     11.156902
  C       1.366408     13.093360      9.591884
  H       0.513975     13.333739      9.220524
  C       2.517869     13.525462      8.988393
  H       2.469509     14.064974      8.195013
  C       3.736763     13.189627      9.513266
  H       4.541443     13.498924      9.090568
  C       3.814894     12.400139     10.659934
  H       4.672434     12.164815     11.023271
  C       1.450923     11.271748     13.779033
  C       1.176327     12.665742     13.949199
  H       1.675620     13.303249     13.433590
  C       0.234434     13.115686     14.813969
  H       0.072434     14.058243     14.894155
  C      -0.513100     12.203724     15.601325
  C      -1.543836     12.632215     16.473088
  H      -1.760679     13.566504     16.528729
  C      -2.232785     11.733582     17.235037
  H      -2.924885     12.041570     17.824014
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  H      -2.425427      9.745932     17.713536
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  H      -0.754836      8.969468     16.276712
  C      -0.241919     10.820641     15.501599
  C       0.732933     10.372805     14.550412
  H       8.019230      8.967452     13.819015
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.152573263647
  P       2.759655     10.756070     12.627749
  B       2.521316      9.005374     11.870793
  H       3.282430      8.824213     11.191982
  H       1.603270      8.970477     11.391371
  H       2.551032      8.295433     12.626064
  O       7.186879      8.769248     13.606516
  O       0.849877      9.017710     14.482036
  N       4.241597     10.970041     13.364162
  C       6.563250     10.064649     13.526815
  H       6.882393     10.638118     14.309071
  C       4.444576     12.175729     14.190446
  H       3.849169     12.137895     15.003455
  H       4.220372     12.995784     13.648478
  H       5.408004     12.222485     14.482201
  C       5.058574      9.781058     13.686234
  H       4.817718      9.059007     13.006730
  C       4.742564      9.223663     15.079211
  H       4.923424      9.930095     15.775405
  H       5.322453      8.419993     15.260069
  H       3.772315      8.952887     15.120012
  C       6.912075     10.755532     12.232092
  C       6.817126     10.083773     11.020072
  H       6.532692      9.135389     11.006425
  C       7.118079     10.727837      9.828976
  H       7.046957     10.237651      8.971438
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  H       7.725713     12.509663      8.986810
  C       7.618725     12.726908     11.028244
  H       7.896624     13.676730     11.035474
  C       7.336193     12.079637     12.223118
  H       7.438407     12.566439     13.079043
  C       2.656901     11.959445     11.274967
  C       1.417231     12.309505     10.740924
  H       0.583502     11.998453     11.173824
  C       1.354666     13.097124      9.596985
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  C       2.509464     13.536549      8.990585
  H       2.457217     14.094797      8.174438
  C       3.735121     13.201141      9.516050
  H       4.563664     13.523133      9.081246
  C       3.815643     12.408282     10.660930
  H       4.700239     12.166794     11.034573
  C       1.448711     11.268655     13.779050
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  H       1.691258     13.318127     13.414844
  C       0.231113     13.115608     14.812931
  H       0.064109     14.087323     14.895214
  C      -0.517067     12.203699     15.600390
  C      -1.547544     12.633788     16.471596
  H      -1.769490     13.597204     16.527936
  C      -2.238536     11.733004     17.234967
  H      -2.952284     12.050088     17.842217
  C      -1.943532     10.363337     17.165036
  H      -2.444835      9.722945     17.728679
  C      -0.960246      9.904421     16.315668
  H      -0.752368      8.938560     16.273177
  C      -0.245830     10.818269     15.500985
  C       0.729161     10.368967     14.551344
  H       8.046632      8.960233     13.825846
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.306868141408
  P       2.761808     10.756015     12.627350
  B       2.531554      9.003301     11.868209
  H       3.343973      8.826611     11.149655
  H       1.555403      8.980332     11.362358
  H       2.567902      8.247894     12.668483
  O       7.193328      8.767916     13.614906
  O       0.847463      9.010558     14.483363
  N       4.246905     10.972547     13.367182
  C       6.570544     10.066391     13.531179
  H       6.905625     10.661992     14.335526
  C       4.445988     12.180383     14.195329
  H       3.830236     12.149371     15.042412
  H       4.214651     13.031027     13.631361
  H       5.444978     12.232368     14.496755
  C       5.063484      9.785526     13.693341
  H       4.816768      9.038290     12.992572
  C       4.748305      9.238181     15.092694
  H       4.936326      9.973981     15.812946
  H       5.348178      8.404797     15.287685
  H       3.741018      8.958701     15.138520
  C       6.915504     10.748926     12.229682
  C       6.810080     10.062002     11.021211
  H       6.508144      9.073764     11.019272
  C       7.109780     10.694366      9.820084
  H       7.028843     10.174160      8.931043
  C       7.516944     12.022400      9.814566
  H       7.736690     12.492177      8.921116
  C       7.629462     12.713118     11.008314
  H       7.925762     13.702609     11.008218
  C       7.346257     12.074250     12.212508
  H       7.458519     12.587462     13.102412
  C       2.656801     11.968482     11.278264
  C       1.410974     12.314331     10.746456
  H       0.543168     11.981097     11.196772
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  C       2.501233     13.563227      8.999635
  H       2.443686     14.151353      8.152100
  C       3.736673     13.228453      9.527396
  H       4.600345     13.571693      9.077619
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  H       1.712458     13.338876     13.388432
  C       0.223422     13.113074     14.811474
  H       0.047817     14.126934     14.897995
  C      -0.525458     12.199938     15.597500
  C      -1.555597     12.630822     16.468244
  H      -1.783961     13.636931     16.526281
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  H      -2.475596      9.681946     17.744641
  C      -0.968493      9.896193     16.308554
  H      -0.750814      8.889013     16.261312
  C      -0.253075     10.810487     15.496897
  C       0.723652     10.360955     14.550409
  H       8.086814      8.945891     13.835939
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.365784523080
  P       2.771302     10.766109     12.628386
  B       2.558240      9.011223     11.860634
  H       3.422298      8.854748     11.104656
  H       1.526033      9.009174     11.331518
  H       2.607696      8.207014     12.698791
  O       7.196312      8.780301     13.644863
  O       0.862128      9.000002     14.472450
  N       4.257011     10.989307     13.377176
  C       6.578049     10.080050     13.543151
  H       6.938588     10.707242     14.352212
  C       4.443440     12.202036     14.199851
  H       3.808085     12.188128     15.074821
  H       4.209944     13.075229     13.610306
  H       5.470601     12.265834     14.513935
  C       5.069740      9.807050     13.722802
  H       4.817393      9.030236     13.012484
  C       4.761275      9.289459     15.135042
  H       4.960505     10.058099     15.866247
  H       5.374771      8.431730     15.354421
  H       3.721892      9.006867     15.197038
  C       6.905038     10.732249     12.220195
  C       6.767436     10.013434     11.029803
  H       6.441294      8.995945     11.061522
  C       7.055313     10.611559      9.806821
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  C       7.351503     12.053184     12.166294
  H       7.489207     12.603936     13.072591
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  H       0.523961     11.971937     11.201086
  C       1.351965     13.145031      9.621245
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  C       3.758302     13.290480      9.567047
  H       4.653572     13.661230      9.117737
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  H       1.722150     13.357720     13.374805
  C       0.207605     13.099919     14.813936
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  C      -1.569862     12.602738     16.465815
  H      -1.801548     13.644149     16.532820
  C      -2.267218     11.688830     17.222085
  H      -3.040002     12.021819     17.880453
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  H      -2.508413      9.613888     17.733440
  C      -0.982015      9.867452     16.281892
  H      -0.756242      8.826784     16.221850
  C      -0.263369     10.787171     15.481445
  C       0.721427     10.346209     14.540492
  H       8.119252      8.938669     13.848913
  H       1.425394      8.743400     13.735557
60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.375347983833
  P       2.797480     10.797612     12.629284
  B       2.612167      9.045879     11.839688
  H       3.502938      8.926885     11.056033
  H       1.544220      9.057864     11.305751
  H       2.686872      8.202922     12.687710
  O       7.188452      8.808494     13.721035
  O       0.908577      8.984401     14.432972
  N       4.276487     11.033222     13.395212
  C       6.579391     10.105476     13.569511
  H       6.975833     10.778841     14.341650
  C       4.446874     12.263725     14.188422
  H       3.795390     12.283457     15.070430
  H       4.221571     13.134083     13.565612
  H       5.482983     12.343207     14.517029
  C       5.072368      9.859481     13.797765
  H       4.802297      9.044102     13.118915
  C       4.781059      9.422052     15.237598
  H       5.010473     10.230332     15.938120
  H       5.386779      8.552892     15.498500
  H       3.723871      9.161575     15.338141
  C       6.863989     10.687142     12.203788
  C       6.653113      9.917480     11.055880
  H       6.296169      8.897764     11.152830
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  H       6.733697      9.843572      8.911398
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  C       7.582371     12.530653     10.804630
  H       7.943939     13.549083     10.712575
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  H       7.528994     12.590407     12.954003
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  C       1.416391     13.215839      9.630133
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  H       2.548281     14.392835      8.226646
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  H      -0.016529     14.126983     14.946001
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  C      -1.583397     12.525068     16.472601
  H      -1.812073     13.581094     16.570962
  C      -2.283217     11.590919     17.201821
  H      -3.067685     11.909684     17.879268
  C      -1.984630     10.218542     17.073952
  H      -2.535732      9.491310     17.659465
  C      -0.998877      9.796791     16.210241
  H      -0.772411      8.742761     16.116228
  C      -0.272623     10.736637     15.441828
  C       0.731666     10.323256     14.509671
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.376240013149
  P       2.773514     10.767753     12.598410
  B       2.573363      9.005255     11.832630
  H       3.450177      8.891146     11.012566
  H       1.474349      9.023006     11.331325
  H       2.681334      8.156686     12.692604
  O       7.152961      8.766151     13.697729
  O       0.917114      8.983773     14.448894
  N       4.262235     11.011368     13.350391
  C       6.564395     10.073703     13.578913
  H       6.955109     10.718592     14.382367
  C       4.432115     12.247430     14.130594
  H       3.800646     12.271816     15.031814
  H       4.183622     13.114905     13.506405
  H       5.477936     12.346150     14.434990
  C       5.048702      9.839577     13.778807
  H       4.787860      9.019312     13.097668
  C       4.729709      9.419215     15.214491
  H       4.968755     10.226583     15.918172
  H       5.312054      8.535251     15.491895
  H       3.662222      9.183276     15.307124
  C       6.891918     10.703952     12.244211
  C       6.662587     10.002351     11.056981
  H       6.260168      8.991735     11.098730
  C       6.940767     10.589239      9.827195
  H       6.751066     10.036050      8.909024
  C       7.460787     11.882826      9.767374
  H       7.677614     12.340642      8.803857
  C       7.707235     12.581325     10.946394
  H       8.117757     13.588965     10.909366
  C       7.424905     11.991431     12.178374
  H       7.622272     12.540823     13.098791
  C       2.672926     12.001167     11.259419
  C       1.428996     12.337789     10.714741
  H       0.513245     11.949245     11.158010
  C       1.360058     13.175965      9.607585
  H       0.390396     13.437144      9.188364
  C       2.528638     13.680212      9.037290
  H       2.471941     14.336089      8.170519
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  H       4.682085     13.726821      9.130666
  C       3.842925     12.495987     10.680539
  H       4.811620     12.219687     11.091967
  C       1.435807     11.251039     13.746289
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  H       1.696652     13.361998     13.330271
  C       0.201663     13.071596     14.809310
  H       0.002057     14.135525     14.921618
  C      -0.529887     12.139684     15.587948
  C      -1.523696     12.551442     16.507161
  H      -1.730307     13.615323     16.614372
  C      -2.218580     11.627371     17.252908
  H      -2.981895     11.957805     17.954932
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  H      -2.498789      9.528074     17.710159
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  H      -0.783782      8.755054     16.118591
  C      -0.262721     10.745855     15.444159
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  H       8.102320      8.886261     13.833139
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.376442336570
  P       2.803951     10.807279     12.609777
  B       2.634657      9.054186     11.812640
  H       3.515288      8.979962     10.980798
  H       1.524013      9.073360     11.317494
  H       2.764781      8.181838     12.658110
  O       7.160879      8.831347     13.810660
  O       0.916545      8.965394     14.355339
  N       4.281770     11.066130     13.380789
  C       6.565563     10.123256     13.606944
  H       6.978038     10.831533     14.344447
  C       4.439392     12.323911     14.124150
  H       3.814982     12.370323     15.030364
  H       4.177773     13.172325     13.478782
  H       5.486575     12.446431     14.418259
  C       5.056962      9.910568     13.867431
  H       4.774179      9.053740     13.241929
  C       4.774831      9.578112     15.331181
  H       5.058751     10.413351     15.984349
  H       5.341399      8.693785     15.639980
  H       3.705277      9.377526     15.475106
  C       6.839703     10.652485     12.217527
  C       6.558303      9.871052     11.093025
  H       6.157018      8.866774     11.222242
  C       6.782502     10.370205      9.814869
  H       6.549582      9.756221      8.945883
  C       7.298141     11.655131      9.642529
  H       7.469195     12.045983      8.640584
  C       7.597093     12.432229     10.757560
  H       8.009081     13.432803     10.632580
  C       7.368897     11.930313     12.038358
  H       7.600555     12.544015     12.909717
  C       2.722994     12.060994     11.289498
  C       1.496491     12.385452     10.701219
  H       0.570945     11.964301     11.092985
  C       1.457580     13.253283      9.615102
  H       0.500985     13.505750      9.160648
  C       2.638096     13.798630      9.110906
  H       2.603668     14.479626      8.261852
  C       3.859927     13.467512      9.690946
  H       4.786917     13.884384      9.298183
  C       3.905325     12.595393     10.774490
  H       4.861577     12.325549     11.219416
  C       1.442606     11.255706     13.743966
  C       1.151900     12.631002     13.965703
  H       1.704327     13.379926     13.400620
  C       0.199708     13.037146     14.859355
  H      -0.000651     14.096756     15.010320
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  H      -1.725534     13.518271     16.686727
  C      -2.241561     11.507881     17.229179
  H      -3.004342     11.813823     17.943652
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  H      -2.554630      9.392504     17.579846
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  H      -0.835634      8.675482     15.964918
  C      -0.281029     10.689704     15.395610
  C       0.729534     10.298195     14.461820
  H       8.117609      8.954011     13.861062
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.376806311326
  P       2.786586     10.793501     12.605135
  B       2.605384      9.037187     11.818227
  H       3.481901      8.952292     10.986613
  H       1.495915      9.061226     11.325956
  H       2.728760      8.170134     12.666827
  O       7.158448      8.819074     13.780618
  O       0.919356      8.973049     14.398174
  N       4.269002     11.048719     13.369647
  C       6.562538     10.113596     13.596367
  H       6.957359     10.806004     14.356797
  C       4.424297     12.291237     14.139461
  H       3.816698     12.307491     15.056430
  H       4.139997     13.149834     13.520254
  H       5.474137     12.420742     14.416671
  C       5.051102      9.886683     13.830269
  H       4.780486      9.045247     13.180691
  C       4.756189      9.511826     15.281377
  H       5.032442     10.326746     15.960803
  H       5.321088      8.620632     15.568346
  H       3.687082      9.304959     15.409401
  C       6.864657     10.674182     12.225275
  C       6.611263      9.916522     11.078075
  H       6.210118      8.910315     11.176322
  C       6.864477     10.442908      9.816326
  H       6.654195      9.847694      8.930531
  C       7.381395     11.732022      9.683528
  H       7.574822     12.143724      8.695677
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  H       8.064167     13.488340     10.727526
  C       7.395744     11.956339     12.085817
  H       7.608064     12.549588     12.974178
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  C       1.470056     12.377611     10.711693
  H       0.547946     11.974828     11.125983
  C       1.421151     13.235508      9.618235
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  C       2.598539     13.757565      9.084176
  H       2.556529     14.430036      8.230585
  C       3.827079     13.413356      9.641731
  H       4.749765     13.811332      9.225242
  C       3.882914     12.551209     10.733416
  H       4.843033     12.271233     11.159775
  C       1.431835     11.255122     13.741492
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  H       1.680167     13.373269     13.359392
  C       0.188705     13.050535     14.834278
  H      -0.015755     14.110228     14.967194
  C      -0.541056     12.101559     15.593570
  C      -1.532016     12.492422     16.525103
  H      -1.731267     13.553601     16.660595
  C      -2.231183     11.552405     17.245633
  H      -2.990517     11.867030     17.957690
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  H      -2.528973      9.443226     17.637528
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  H      -0.814319      8.706062     16.029036
  C      -0.276643     10.710983     15.416426
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  H       8.114373      8.942929     13.834525
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.376930371331
  P       2.779369     10.789161     12.600331
  B       2.593932      9.031703     11.816593
  H       3.470705      8.944011     10.986024
  H       1.484512      9.063739     11.324410
  H       2.710174      8.164214     12.665862
  O       7.158864      8.825018     13.790170
  O       0.919474      8.973555     14.404637
  N       4.263907     11.044723     13.362369
  C       6.557407     10.115705     13.599818
  H       6.939525     10.811807     14.362647
  C       4.421932     12.286992     14.131524
  H       3.839070     12.292894     15.063478
  H       4.109697     13.142368     13.523420
  H       5.476396     12.431398     14.380500
  C       5.045330      9.881755     13.821690
  H       4.780944      9.043600     13.166385
  C       4.741746      9.496222     15.268043
  H       5.026731     10.298168     15.957781
  H       5.293356      8.595100     15.546178
  H       3.670649      9.301544     15.391879
  C       6.867936     10.677930     12.231803
  C       6.629848      9.919745     11.081601
  H       6.235512      8.911499     11.174920
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  H       6.692413      9.854291      8.935272
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  C       7.652936     12.497824     10.836751
  H       8.058416     13.502039     10.747621
  C       7.390333     11.964373     12.098288
  H       7.589822     12.557207     12.988553
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  H       0.545213     11.976558     11.121104
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  H       0.460788     13.500930      9.179553
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  H       2.557714     14.428842      8.229082
  C       3.826495     13.406309      9.636296
  H       4.749042     13.802787      9.221159
  C       3.881001     12.541954     10.726517
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  H       1.668234     13.370690     13.344982
  C       0.185360     13.052002     14.828076
  H      -0.020373     14.110720     14.957921
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  H      -1.727767     13.558202     16.659351
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  H      -2.976169     11.875506     17.970670
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  H      -2.512418      9.452234     17.658256
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  C      -0.272526     10.714118     15.422714
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  H       8.115590      8.950204     13.812563
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377013215818
  P       2.779554     10.796579     12.599775
  B       2.603621      9.039065     11.812887
  H       3.482416      8.959416     10.983213
  H       1.493288      9.076011     11.320659
  H       2.717719      8.167083     12.658997
  O       7.155913      8.840792     13.815480
  O       0.924626      8.972362     14.400804
  N       4.262762     11.058483     13.364805
  C       6.554401     10.127834     13.607204
  H       6.931729     10.834500     14.362342
  C       4.410300     12.297565     14.140087
  H       3.859631     12.278689     15.090469
  H       4.052506     13.147768     13.552110
  H       5.467379     12.473259     14.353893
  C       5.041802      9.895082     13.827459
  H       4.776916      9.057013     13.172889
  C       4.736628      9.508615     15.273150
  H       5.046532     10.295351     15.968630
  H       5.265035      8.591467     15.540958
  H       3.662441      9.339993     15.403086
  C       6.866527     10.674140     12.233433
  C       6.613419      9.911064     11.089585
  H       6.206204      8.909628     11.191130
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  H       6.663232      9.831883      8.944033
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  H       8.088862     13.470753     10.724616
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  H       1.649375     13.372789     13.338331
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  H      -0.039589     14.104092     14.954014
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  H      -1.740267     13.543950     16.657267
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  H      -2.498031      9.436044     17.664036
  C      -0.992508      9.759255     16.184723
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  C      -0.270423     10.707776     15.422939
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377046766347
  P       2.778470     10.799820     12.598569
  B       2.601822      9.044165     11.807096
  H       3.480725      8.966472     10.977460
  H       1.491314      9.084885     11.314991
  H       2.713818      8.169182     12.650250
  O       7.158015      8.847868     13.832185
  O       0.927242      8.972340     14.399504
  N       4.262556     11.059741     13.363653
  C       6.552099     10.131148     13.612683
  H       6.924090     10.844530     14.364704
  C       4.417414     12.303016     14.130272
  H       3.876776     12.288822     15.086799
  H       4.052081     13.149468     13.541076
  H       5.476990     12.481305     14.331355
  C       5.039534      9.895904     13.829095
  H       4.776186      9.057336     13.174210
  C       4.731843      9.509585     15.274609
  H       5.047715     10.292595     15.972168
  H       5.253779      8.587762     15.540436
  H       3.656289      9.347606     15.404259
  C       6.865955     10.670177     12.236461
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  H       6.672624      9.808851      8.951127
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  H       8.075013     13.465850     10.714572
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  H       0.550782     11.990227     11.109165
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  H      -1.745365     13.538626     16.658480
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  C      -1.943696     10.165171     17.088795
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377064086746
  P       2.779780     10.803464     12.601511
  B       2.603808      9.048302     11.808627
  H       3.483729      8.970283     10.980909
  H       1.494576      9.089135     11.314598
  H       2.713450      8.173180     12.650818
  O       7.164579      8.858400     13.841565
  O       0.922072      8.973128     14.391179
  N       4.263141     11.063003     13.367918
  C       6.553457     10.138249     13.614059
  H       6.923015     10.856922     14.362781
  C       4.416993     12.305654     14.135780
  H       3.877625     12.288272     15.093445
  H       4.047989     13.152024     13.547932
  H       5.476794     12.486316     14.335271
  C       5.041713      9.899217     13.830761
  H       4.779018      9.061300     13.174418
  C       4.736242      9.510192     15.276421
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  H       3.660447      9.348112     15.407025
  C       6.865729     10.670552     12.234761
  C       6.618692      9.893265     11.099162
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  H       8.071557     13.459298     10.696739
  C       7.398850     11.950128     12.076650
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  H       0.551359     11.991746     11.109787
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  H       0.478348     13.519941      9.171251
  C       2.616651     13.775406      9.085806
  H       2.581005     14.450424      8.235344
  C       3.841247     13.426960      9.649761
  H       4.766630     13.824081      9.241640
  C       3.889230     12.561435     10.739209
  H       4.844918     12.280641     11.172280
  C       1.420550     11.259219     13.734541
  C       1.116525     12.634991     13.935688
  H       1.649601     13.378456     13.350637
  C       0.168992     13.046047     14.832196
  H      -0.043713     14.102956     14.965093
  C      -0.548178     12.092446     15.597504
  C      -1.538405     12.477044     16.532682
  H      -1.746700     13.535817     16.664204
  C      -2.224313     11.532689     17.260129
  H      -2.981730     11.841644     17.974941
  C      -1.949773     10.160737     17.082673
  H      -2.497628      9.422830     17.661333
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  H      -0.785131      8.697115     16.046078
  C      -0.272706     10.704060     15.421877
  C       0.726605     10.306639     14.478501
  H       8.119065      8.973582     13.751109
  H       1.562470      8.746841     13.686703
60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377070422775
  P       2.782416     10.806442     12.602206
  B       2.609025      9.052769     11.805556
  H       3.488625      8.977036     10.978415
  H       1.500642      9.091375     11.311171
  H       2.719959      8.176956     12.645323
  O       7.165035      8.859501     13.846345
  O       0.931991      8.973357     14.397594
  N       4.264484     11.065367     13.370431
  C       6.553418     10.138881     13.615464
  H       6.924196     10.859155     14.362201
  C       4.417905     12.308455     14.137983
  H       3.875245     12.291751     15.094023
  H       4.051361     13.154793     13.548144
  H       5.477323     12.488001     14.340686
  C       5.041967      9.901077     13.833547
  H       4.777460      9.063159     13.177864
  C       4.737127      9.514252     15.280150
  H       5.057826     10.296407     15.977448
  H       5.257598      8.589966     15.543099
  H       3.660936      9.354236     15.411288
  C       6.864540     10.667177     12.234442
  C       6.611880      9.888285     11.101195
  H       6.205691      8.886703     11.216221
  C       6.870551     10.390139      9.830395
  H       6.661503      9.779424      8.956046
  C       7.392241     11.674884      9.674998
  H       7.588962     12.067130      8.680848
  C       7.662856     12.449628     10.799095
  H       8.078126     13.447777     10.687464
  C       7.402114     11.944388     12.072333
  H       7.614804     12.551426     12.950001
  C       2.706539     12.055415     11.277953
  C       1.476682     12.398724     10.706859
  H       0.552200     11.997153     11.114572
  C       1.435029     13.261062      9.616418
  H       0.477675     13.527265      9.177293
  C       2.616186     13.782745      9.090441
  H       2.579916     14.458645      8.240365
  C       3.841191     13.434014      9.653281
  H       4.766307     13.832291      9.244919
  C       3.890019     12.567156     10.741606
  H       4.846301     12.286045     11.173935
  C       1.422069     11.259413     13.735175
  C       1.112577     12.634498     13.932602
  H       1.643558     13.378838     13.346221
  C       0.162407     13.044277     14.826857
  H      -0.054587     14.101018     14.956313
  C      -0.552419     12.089904     15.593472
  C      -1.545068     12.473169     16.526573
  H      -1.757654     13.531669     16.655552
  C      -2.228233     11.528005     17.255600
  H      -2.988168     11.835926     17.968614
  C      -1.948165     10.156730     17.082011
  H      -2.493597      9.418051     17.662506
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  H      -0.777001      8.694580     16.050390
  C      -0.271530     10.702146     15.421566
  C       0.730366     10.306233     14.480321
  H       8.118248      8.971968     13.739459
  H       1.573983      8.747628     13.694020
60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377073641302
  P       2.781342     10.805493     12.601900
  B       2.606978      9.051027     11.807436
  H       3.485491      8.974210     10.979442
  H       1.498222      9.088340     11.314219
  H       2.719155      8.176460     12.648041
  O       7.164547      8.859084     13.845085
  O       0.927930      8.973626     14.394553
  N       4.263583     11.064798     13.369234
  C       6.553119     10.138790     13.615163
  H       6.923254     10.858000     14.363162
  C       4.416534     12.307885     14.137027
  H       3.873195     12.291167     15.092655
  H       4.050499     13.154243     13.546958
  H       5.475765     12.487304     14.340450
  C       5.041612      9.900677     13.832116
  H       4.777532      9.062991     13.176080
  C       4.736082      9.513632     15.278437
  H       5.055784     10.296220     15.975589
  H       5.257067      8.589822     15.541847
  H       3.659950      9.352884     15.408758
  C       6.866325     10.668806     12.235369
  C       6.614917      9.891627     11.100667
  H       6.207560      8.890329     11.213663
  C       6.876275     10.394865      9.830976
  H       6.668092      9.785525      8.955490
  C       7.399629     11.679221      9.678190
  H       7.598828     12.072404      8.684927
  C       7.668747     12.452349     10.803744
  H       8.085304     13.450157     10.694110
  C       7.405194     11.945779     12.075884
  H       7.616584     12.551580     12.954701
  C       2.704406     12.053096     11.276397
  C       1.473978     12.395386     10.705914
  H       0.550007     11.993707     11.114611
  C       1.431114     13.256714      9.614739
  H       0.473347     13.522038      9.176055
  C       2.611579     13.778517      9.087502
  H       2.574361     14.453752      8.236979
  C       3.837161     13.430738      9.649608
  H       4.761596     13.829290      9.240135
  C       3.887279     12.564749     10.738621
  H       4.844042     12.284343     11.170333
  C       1.421960     11.259731     13.735491
  C       1.115338     12.635135     13.935177
  H       1.647660     13.379381     13.349916
  C       0.166479     13.045353     14.830623
  H      -0.048148     14.102316     14.961967
  C      -0.550012     12.091177     15.595952
  C      -1.541472     12.474873     16.530118
  H      -1.751645     13.533558     16.661292
  C      -2.226539     11.529873     17.257579
  H      -2.985401     11.838172     17.971531
  C      -1.949902     10.158297     17.081038
  H      -2.497125      9.419740     17.659954
  C      -0.992425      9.750863     16.180334
  H      -0.782476      8.695483     16.046207
  C      -0.272213     10.703101     15.421473
  C       0.728949     10.306784     14.479680
  H       8.117347      8.970768     13.734219
  H       1.568659      8.747973     13.689782
60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377075497956
  P       2.780788     10.804917     12.602096
  B       2.605840      9.050292     11.808378
  H       3.484250      8.972935     10.980195
  H       1.497063      9.087042     11.315150
  H       2.718360      8.176190     12.649507
  O       7.165723      8.861126     13.845445
  O       0.927413      8.973702     14.395126
  N       4.262814     11.064423     13.369350
  C       6.553187     10.140120     13.614365
  H       6.922336     10.860162     14.361969
  C       4.414705     12.306868     14.138498
  H       3.870092     12.289562     15.093309
  H       4.049821     13.153819     13.548720
  H       5.473611     12.485830     14.343577
  C       5.042007      9.900676     13.831451
  H       4.778551      9.063131     13.175126
  C       4.736948      9.512653     15.277484
  H       5.054783     10.295945     15.974510
  H       5.259840      8.590077     15.541053
  H       3.661209      9.349701     15.407588
  C       6.866744     10.669481     12.234487
  C       6.618120      9.890852     11.100150
  H       6.211948      8.889213     11.213504
  C       6.881058     10.393038      9.830384
  H       6.675060      9.782590      8.955257
  C       7.403310     11.677788      9.677171
  H       7.604246     12.069912      8.683933
  C       7.669151     12.452577     10.802328
  H       8.084892     13.450594     10.692340
  C       7.403996     11.947058     12.074571
  H       7.612792     12.554097     12.953062
  C       2.704029     12.052341     11.276455
  C       1.473370     12.395245     10.706857
  H       0.549624     11.993456     11.115733
  C       1.430122     13.257355      9.616300
  H       0.472280     13.523051      9.178226
  C       2.610359     13.779477      9.089028
  H       2.572811     14.455552      8.239305
  C       3.836184     13.431050      9.650182
  H       4.760238     13.830109      9.240622
  C       3.886773     12.564107     10.738444
  H       4.843699     12.283137     11.169314
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  C       1.115332     12.635214     13.935158
  H       1.647535     13.379242     13.349639
  C       0.166907     13.045681     14.830959
  H      -0.047120     14.102643     14.962569
  C      -0.549821     12.091723     15.596313
  C      -1.540948     12.475649     16.530719
  H      -1.750322     13.534336     16.662466
  C      -2.226703     11.530833     17.257764
  H      -2.984982     11.839383     17.972091
  C      -1.951436     10.159115     17.080257
  H      -2.499627      9.420707     17.658284
  C      -0.994102      9.751431     16.179497
  H      -0.785238      8.696017     16.044597
  C      -0.272979     10.703490     15.421302
  C       0.728388     10.306903     14.479881
  H       8.118024      8.972747     13.730893
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377076541714
  P       2.780735     10.805132     12.601789
  B       2.605882      9.050466     11.808387
  H       3.484345      8.973045     10.980083
  H       1.497119      9.086396     11.315022
  H       2.719011      8.176651     12.649879
  O       7.165368      8.861409     13.846575
  O       0.928160      8.973606     14.395419
  N       4.262648     11.064757     13.368931
  C       6.553002     10.140353     13.614568
  H       6.922069     10.860829     14.361766
  C       4.414677     12.307616     14.137517
  H       3.868348     12.291861     15.091314
  H       4.052160     13.154660     13.546487
  H       5.473407     12.485230     14.344430
  C       5.041843      9.901150     13.831618
  H       4.778365      9.063402     13.175599
  C       4.736394      9.513783     15.277699
  H       5.052942     10.298066     15.974107
  H       5.260126      8.592089     15.542439
  H       3.660785      9.349934     15.407363
  C       6.867015     10.668803     12.234537
  C       6.618828      9.889482     11.100564
  H       6.212261      8.888108     11.214349
  C       6.882872     10.390666      9.830629
  H       6.677291      9.779703      8.955833
  C       7.405925     11.675045      9.676913
  H       7.608229     12.066149      8.683609
  C       7.671000     12.450632     10.801695
  H       8.087272     13.448320     10.691288
  C       7.404636     11.946165     12.074107
  H       7.612801     12.553765     12.952294
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  C       1.472616     12.395113     10.706984
  H       0.549255     11.992271     11.115541
  C       1.428667     13.258074      9.617110
  H       0.470675     13.523302      9.179217
  C       2.608467     13.781666      9.090406
  H       2.570389     14.458592      8.241457
  C       3.834590     13.433698      9.651221
  H       4.758123     13.834160      9.242047
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  H       4.843060     12.285205     11.169260
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  H       1.646732     13.379254     13.349102
  C       0.166614     13.045464     14.830844
  H      -0.047442     14.102347     14.962593
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  H      -1.750458     13.533709     16.662650
  C      -2.226620     11.530178     17.257757
  H      -2.984713     11.838615     17.972242
  C      -1.951364     10.158487     17.080006
  H      -2.499686      9.419980     17.657673
  C      -0.993920      9.751008     16.179255
  H      -0.785039      8.695669     16.044189
  C      -0.272808     10.703198     15.421228
  C       0.728723     10.306773     14.479915
  H       8.117338      8.972017     13.728497
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377077158090
  P       2.780871     10.805325     12.601454
  B       2.606563      9.050777     11.807763
  H       3.485338      8.973752     10.979475
  H       1.497814      9.086255     11.314090
  H       2.720124      8.176817     12.649337
  O       7.165411      8.862135     13.848164
  O       0.928383      8.973375     14.395380
  N       4.262727     11.065154     13.368605
  C       6.552949     10.140810     13.614917
  H       6.921752     10.862020     14.361566
  C       4.414553     12.308077     14.137160
  H       3.867492     12.292719     15.090524
  H       4.052867     13.155225     13.545762
  H       5.473191     12.485308     14.344900
  C       5.041784      9.901603     13.831717
  H       4.778440      9.063727     13.175769
  C       4.735910      9.514575     15.277797
  H       5.051508     10.299410     15.974040
  H       5.260140      8.593401     15.543306
  H       3.660341      9.350173     15.407078
  C       6.867127     10.668067     12.234492
  C       6.619590      9.887545     11.101192
  H       6.213178      8.886214     11.215820
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  H       6.679511      9.775456      8.956635
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  H       7.610732     12.061531      8.682557
  C       7.671558     12.448571     10.800247
  H       8.087713     13.446198     10.689023
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  H       7.612009     12.553939     12.950711
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  H       0.549139     11.990948     11.115109
  C       1.427564     13.258922      9.617956
  H       0.469424     13.523534      9.180055
  C       2.606966     13.784262      9.092111
  H       2.568432     14.462036      8.243879
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  H       1.646508     13.379047     13.348791
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  H      -0.047729     14.102043     14.962301
  C      -0.549926     12.091107     15.596009
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  H      -1.750901     13.533285     16.662105
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  H      -2.984787     11.838154     17.971943
  C      -1.951065     10.158092     17.080006
  H      -2.499200      9.419553     17.657773
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  H      -0.784367      8.695408     16.044438
  C      -0.272665     10.702921     15.421077
  C       0.728820     10.306519     14.479676
  H       8.117190      8.972137     13.727832
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60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377077547571
  P       2.781153     10.805853     12.601354
  B       2.607247      9.051334     11.807533
  H       3.486633      8.974324     10.979696
  H       1.498736      9.086827     11.313163
  H       2.720430      8.177317     12.649333
  O       7.165252      8.862380     13.849279
  O       0.928486      8.973287     14.394718
  N       4.263136     11.065850     13.368384
  C       6.553075     10.141018     13.615223
  H       6.922002     10.862641     14.361430
  C       4.415015     12.308862     14.136782
  H       3.867841     12.293699     15.090083
  H       4.053473     13.155992     13.545246
  H       5.473661     12.486015     14.344635
  C       5.041816      9.902204     13.831900
  H       4.778390      9.064243     13.176056
  C       4.735643      9.515554     15.278040
  H       5.050928     10.300611     15.974236
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  H       3.660035      9.351179     15.407176
  C       6.867324     10.667282     12.234397
  C       6.619743      9.885903     11.101699
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  H       6.680299      9.771939      8.957255
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  C       7.672494     12.446407     10.798849
  H       8.088883     13.443854     10.686882
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  H      -2.985546     11.837138     17.971127
  C      -1.950962     10.157342     17.079648
  H      -2.498821      9.418668     17.657504
  C      -0.993244      9.750195     16.179039
  H      -0.783604      8.694968     16.044375
  C      -0.272566     10.702594     15.420843
  C       0.728963     10.306411     14.479365
  H       8.117083      8.972024     13.728864
  H       1.569975      8.748027     13.690595
60
Coordinates from ORCA-job OLEVIL-r2scan-3c E -1579.377077791779
  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
