56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.443688043727
  P       3.988200      8.796900      6.547500
  O       5.913300     11.242900      7.849800
  H       5.474300     11.344900      7.141000
  C       4.901500      8.971400      8.182600
  H       5.243900      8.055600      8.392700
  B       4.204100     10.375300      5.449400
  H       3.899400     11.358800      6.075800
  H       5.289700     10.488000      5.232200
  H       3.515800     10.342900      4.546800
  O       7.364800      8.465600      9.567800
  C       4.096400      9.385700      9.399900
  C       3.986600      8.473300     10.457100
  H       4.385200      7.614400     10.380500
  C       3.297700      8.814000     11.620700
  H       3.228000      8.185600     12.330300
  C       2.714500     10.065900     11.746100
  H       2.230700     10.290700     12.532400
  C       2.841400     10.991100     10.713600
  H       2.453000     11.853500     10.800300
  C       3.538000     10.653800      9.550700
  H       3.632200     11.295000      8.856400
  C       6.172700      9.865200      8.049800
  H       6.727600      9.526700      7.289400
  C       7.000900      9.808500      9.326000
  H       7.812900     10.366100      9.227400
  H       6.473600     10.158300     10.087600
  C       8.041700      8.312600     10.802100
  H       8.809800      8.920600     10.830600
  H       8.353400      7.388000     10.891100
  H       7.430400      8.523500     11.538400
  C       4.806000      7.319400      5.699700
  C       4.410700      5.974800      6.313000
  H       4.943500      5.260900      5.905900
  H       3.459400      5.807700      6.148000
  H       4.576000      5.994700      7.278700
  C       6.332700      7.463000      5.793700
  H       6.610500      7.389100      6.730900
  H       6.601100      8.337700      5.442100
  H       6.760400      6.754000      5.269300
  C       4.466500      7.332000      4.195100
  H       4.988800      6.641400      3.736500
  H       4.684600      8.210000      3.818500
  H       3.510800      7.153400      4.074300
  C       2.154800      8.460700      6.830400
  C       1.463500      9.792800      7.147000
  H       0.494200      9.654400      7.194700
  H       1.666500     10.441600      6.440900
  H       1.788100     10.132700      8.007000
  C       1.841700      7.441900      7.932800
  H       2.230500      7.746700      8.779300
  H       2.224300      6.572900      7.691600
  H       0.870400      7.355400      8.031400
  C       1.543800      7.960800      5.508000
  H       1.860100      7.051200      5.325000
  H       1.816000      8.554800      4.777300
  H       0.566200      7.958000      5.579800
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.600578457979
  P       3.985860      8.800467      6.546115
  O       5.916020     11.247303      7.853372
  H       5.453568     11.357421      7.107215
  C       4.900145      8.974615      8.182581
  H       5.249782      8.038767      8.395045
  B       4.199348     10.377881      5.445528
  H       3.889903     11.360707      6.074909
  H       5.299955     10.491787      5.224822
  H       3.506767     10.338407      4.532823
  O       7.363536      8.457189      9.563433
  C       4.096262      9.388292      9.400975
  C       3.987054      8.474970     10.457357
  H       4.399583      7.584397     10.376533
  C       3.299814      8.815039     11.621938
  H       3.228071      8.163017     12.356757
  C       2.717176     10.068999     11.748749
  H       2.216880     10.302248     12.564357
  C       2.843936     10.994786     10.715902
  H       2.442342     11.889176     10.806116
  C       3.538752     10.657732      9.552374
  H       3.635920     11.322381      8.833171
  C       6.173421      9.867187      8.050267
  H       6.739244      9.521725      7.273191
  C       7.002539      9.805166      9.326309
  H       7.835604     10.375511      9.224229
  H       6.463012     10.163587     10.107783
  C       8.043523      8.298893     10.800281
  H       8.835963      8.919960     10.831892
  H       8.359188      7.347488     10.884873
  H       7.417743      8.514233     11.559721
  C       4.808019      7.323304      5.701035
  C       4.413981      5.976836      6.317148
  H       4.964538      5.245918      5.899152
  H       3.438411      5.799889      6.147957
  H       4.583767      5.996137      7.309067
  C       6.336670      7.471384      5.798114
  H       6.623512      7.397286      6.760067
  H       6.613070      8.368826      5.435855
  H       6.775823      6.742524      5.260812
  C       4.469789      7.332891      4.194456
  H       5.010195      6.623399      3.728417
  H       4.691986      8.233553      3.804777
  H       3.490443      7.145461      4.065537
  C       2.151529      8.461934      6.828466
  C       1.456601      9.795315      7.144419
  H       0.461941      9.647770      7.192305
  H       1.662222     10.462805      6.420059
  H       1.785133     10.147036      8.027513
  C       1.839731      7.442727      7.933577
  H       2.236303      7.755765      8.803386
  H       2.232667      6.549780      7.689695
  H       0.841984      7.354017      8.032486
  C       1.541569      7.958015      5.504629
  H       1.865950      7.024400      5.316301
  H       1.818086      8.566318      4.751897
  H       0.537966      7.954177      5.581155
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.704933975089
  P       3.981867      8.804729      6.543446
  O       5.918042     11.253978      7.860855
  H       5.440219     11.369556      7.090327
  C       4.897236      8.979169      8.182702
  H       5.254696      8.021365      8.396556
  B       4.192385     10.380572      5.438535
  H       3.875498     11.362199      6.072218
  H       5.312869     10.495187      5.213074
  H       3.495296     10.329737      4.511449
  O       7.361739      8.447620      9.557241
  C       4.095891      9.391860      9.403213
  C       3.987864      8.478042     10.459204
  H       4.412920      7.557621     10.373668
  C       3.304062      8.817250     11.625561
  H       3.231287      8.142817     12.383824
  C       2.722607     10.073648     11.754667
  H       2.208288     10.315137     12.598462
  C       2.848368     10.999667     10.721258
  H       2.435126     11.924229     10.815133
  C       3.539569     10.662889      9.556352
  H       3.638521     11.349566      8.813976
  C       6.173127      9.871013      8.052060
  H       6.750903      9.518840      7.256768
  C       7.003933      9.801289      9.327370
  H       7.859157     10.385415      9.221153
  H       6.452281     10.168533     10.130726
  C       8.045883      8.283194     10.795818
  H       8.864454      8.916638     10.831625
  H       8.364496      7.303576     10.872799
  H       7.406756      8.501993     11.580962
  C       4.811876      7.327210      5.701905
  C       4.420450      5.978461      6.321271
  H       4.991499      5.231296      5.892243
  H       3.420732      5.786880      6.147811
  H       4.594514      5.995258      7.340551
  C       6.342430      7.481006      5.803661
  H       6.640598      7.407004      6.790641
  H       6.628905      8.401232      5.429830
  H       6.793270      6.731078      5.253353
  C       4.477681      7.332673      4.192719
  H       5.039567      6.603806      3.721816
  H       4.703632      8.256127      3.787723
  H       3.475314      7.133591      4.050013
  C       2.144730      8.463768      6.825034
  C       1.445790      9.798876      7.139106
  H       0.425029      9.640017      7.186661
  H       1.652556     10.486538      6.396140
  H       1.775296     10.165124      8.046315
  C       1.833486      7.445581      7.934148
  H       2.236346      7.766647      8.829033
  H       2.235473      6.526254      7.691276
  H       0.808018      7.355749      8.032069
  C       1.535330      7.954347      5.500468
  H       1.865727      6.995280      5.305769
  H       1.814366      8.575538      4.722642
  H       0.504848      7.950129      5.583703
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.781435367765
  P       3.973373      8.814288      6.538039
  O       5.912755     11.270725      7.886254
  H       5.414383     11.392689      7.085207
  C       4.887002      8.990872      8.185775
  H       5.257140      8.000245      8.397009
  B       4.184920     10.388017      5.425468
  H       3.847979     11.365001      6.069350
  H       5.343935     10.496846      5.190372
  H       3.485648     10.308817      4.465883
  O       7.359898      8.431878      9.537438
  C       4.090570      9.398493      9.410923
  C       3.989295      8.485771     10.468252
  H       4.432407      7.525460     10.374621
  C       3.315696      8.822406     11.639868
  H       3.246879      8.117355     12.430122
  C       2.735207     10.081173     11.774551
  H       2.207403     10.334371     12.659597
  C       2.852576     11.005667     10.738767
  H       2.422761     11.970651     10.838427
  C       3.532709     10.670117      9.568881
  H       3.627132     11.386174      8.794214
  C       6.166594      9.883400      8.059217
  H       6.760974      9.525311      7.234927
  C       7.005743      9.793957      9.328786
  H       7.891883     10.399679      9.212627
  H       6.441766     10.171169     10.169132
  C       8.057117      8.254138     10.771793
  H       8.917062      8.900092     10.813396
  H       8.375173      7.232574     10.826448
  H       7.407571      8.473991     11.601743
  C       4.822991      7.333135      5.704831
  C       4.435717      5.981901      6.328965
  H       5.041311      5.214604      5.885920
  H       3.405028      5.757085      6.146834
  H       4.612620      5.988482      7.387947
  C       6.355248      7.492776      5.820850
  H       6.674450      7.416504      6.841639
  H       6.667085      8.440530      5.427322
  H       6.819082      6.709005      5.254017
  C       4.504430      7.329937      4.191162
  H       5.103628      6.572712      3.722989
  H       4.739126      8.282338      3.758813
  H       3.473582      7.110005      4.010853
  C       2.127239      8.469847      6.814404
  C       1.422061      9.807693      7.121084
  H       0.364792      9.627335      7.165955
  H       1.625164     10.525599      6.351829
  H       1.743045     10.202319      8.062701
  C       1.812983      7.460446      7.933530
  H       2.214895      7.794111      8.867764
  H       2.222620      6.498076      7.706598
  H       0.746891      7.372086      8.022813
  C       1.519565      7.946648      5.491998
  H       1.849875      6.948607      5.288031
  H       1.794715      8.579697      4.670945
  H       0.451108      7.943993      5.590018
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.793007402851
  P       3.978445      8.825437      6.534206
  O       5.878165     11.299169      7.933181
  H       5.373427     11.425105      7.117222
  C       4.880649      9.003037      8.192263
  H       5.266955      7.999878      8.393725
  B       4.211445     10.398222      5.419314
  H       3.865154     11.371187      6.070121
  H       5.393061     10.482615      5.173342
  H       3.516637     10.301270      4.438106
  O       7.375034      8.441643      9.511066
  C       4.077192      9.390021      9.417806
  C       4.005547      8.481677     10.480991
  H       4.478051      7.512312     10.384300
  C       3.338937      8.807027     11.658627
  H       3.294559      8.089516     12.467055
  C       2.733629     10.054236     11.795588
  H       2.205271     10.307140     12.704933
  C       2.814892     10.973002     10.752042
  H       2.355062     11.947035     10.852188
  C       3.486156     10.647363      9.575489
  H       3.549647     11.373440      8.779704
  C       6.150620      9.912008      8.074948
  H       6.753388      9.570249      7.230325
  C       7.003389      9.803641      9.334365
  H       7.894476     10.433364      9.213788
  H       6.436812     10.167397     10.202101
  C       8.091214      8.250272     10.731902
  H       8.971032      8.901637     10.773960
  H       8.410185      7.209543     10.761208
  H       7.447982      8.460479     11.593877
  C       4.826403      7.328856      5.712086
  C       4.425512      5.987565      6.346928
  H       5.040523      5.201825      5.903431
  H       3.380649      5.748269      6.160233
  H       4.601227      5.988005      7.424671
  C       6.359660      7.468497      5.832577
  H       6.697671      7.390098      6.865697
  H       6.705811      8.414343      5.415065
  H       6.811198      6.653727      5.264495
  C       4.510024      7.314684      4.200777
  H       5.111419      6.528497      3.740392
  H       4.768657      8.268728      3.742361
  H       3.463215      7.102927      3.999650
  C       2.123488      8.489647      6.798141
  C       1.422525      9.833082      7.087618
  H       0.347829      9.645023      7.132929
  H       1.620672     10.558625      6.299766
  H       1.735863     10.253302      8.040574
  C       1.798579      7.500866      7.930498
  H       2.180430      7.851434      8.886628
  H       2.210120      6.513109      7.734713
  H       0.712389      7.412688      8.000859
  C       1.524325      7.948767      5.481210
  H       1.846158      6.928488      5.280860
  H       1.793469      8.577594      4.631853
  H       0.437971      7.949230      5.585146
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.793222520004
  P       3.941940      8.837843      6.541865
  O       5.898785     11.282175      7.944696
  H       5.395831     11.427455      7.125431
  C       4.838855      9.017607      8.204514
  H       5.207827      8.003649      8.404844
  B       4.161505     10.424195      5.439787
  H       3.780580     11.380807      6.095008
  H       5.350284     10.519361      5.195445
  H       3.483069     10.306799      4.443041
  O       7.346193      8.367013      9.462915
  C       4.056249      9.425543      9.434593
  C       3.980345      8.526201     10.505023
  H       4.421010      7.535859     10.401168
  C       3.350235      8.876084     11.695096
  H       3.299491      8.158292     12.510772
  C       2.790398     10.143237     11.840828
  H       2.293860     10.420506     12.767871
  C       2.877659     11.053944     10.791222
  H       2.452736     12.049592     10.898059
  C       3.510346     10.702102      9.601392
  H       3.582816     11.428512      8.799021
  C       6.132654      9.887145      8.068192
  H       6.708816      9.530757      7.204795
  C       7.010444      9.739583      9.306415
  H       7.919799     10.347994      9.167251
  H       6.474362     10.115302     10.194779
  C       8.088680      8.143747     10.660408
  H       9.006613      8.751461     10.675735
  H       8.356123      7.083514     10.681427
  H       7.483094      8.387233     11.547545
  C       4.846326      7.367414      5.729219
  C       4.457888      6.013055      6.340703
  H       5.117135      5.244810      5.916981
  H       3.427366      5.733741      6.108416
  H       4.588886      6.003866      7.429758
  C       6.368021      7.545594      5.909431
  H       6.678524      7.471447      6.956511
  H       6.716722      8.498371      5.497186
  H       6.859504      6.735489      5.357727
  C       4.585017      7.363750      4.209902
  H       5.210922      6.580050      3.765366
  H       4.860652      8.323363      3.761592
  H       3.545881      7.147489      3.957582
  C       2.087602      8.454825      6.777317
  C       1.343034      9.781299      7.023861
  H       0.269593      9.556688      7.062035
  H       1.521077     10.498356      6.217078
  H       1.625593     10.240927      7.972611
  C       1.768781      7.484918      7.925448
  H       2.093161      7.876519      8.891783
  H       2.225403      6.503422      7.777866
  H       0.680110      7.349466      7.957558
  C       1.526736      7.869620      5.465909
  H       1.874475      6.849267      5.286225
  H       1.779364      8.490753      4.599903
  H       0.434425      7.838789      5.559794
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.793854666425
  P       3.976628      8.840224      6.531323
  O       5.806584     11.336679      8.017774
  H       5.316379     11.483734      7.187916
  C       4.856230      9.020786      8.203619
  H       5.264149      8.015869      8.385118
  B       4.251347     10.411414      5.416302
  H       3.893768     11.379931      6.065386
  H       5.445649     10.451736      5.158193
  H       3.572437     10.294337      4.415345
  O       7.400461      8.448156      9.437136
  C       4.047412      9.373895      9.430683
  C       4.036028      8.476886     10.505614
  H       4.545239      7.515155     10.403545
  C       3.386655      8.786950     11.695953
  H       3.388769      8.068092     12.517278
  C       2.739275     10.012079     11.837628
  H       2.230033     10.261555     12.770108
  C       2.752587     10.917817     10.780473
  H       2.253186     11.883278     10.881763
  C       3.404268     10.605428      9.590240
  H       3.413437     11.329829      8.777953
  C       6.108385      9.951888      8.093631
  H       6.699755      9.651158      7.217296
  C       6.995846      9.805101      9.325395
  H       7.874697     10.465602      9.202919
  H       6.444216     10.126737     10.229503
  C       8.160795      8.223141     10.620737
  H       9.066379      8.855116     10.640490
  H       8.456538      7.167264     10.617495
  H       7.559124      8.433160     11.523300
  C       4.834188      7.324014      5.742405
  C       4.411266      6.000206      6.393336
  H       5.045906      5.199280      5.983434
  H       3.370470      5.735347      6.177215
  H       4.552268      6.008275      7.484127
  C       6.361800      7.451237      5.894504
  H       6.697149      7.394185      6.937602
  H       6.748206      8.371080      5.436441
  H       6.810286      6.599849      5.361324
  C       4.548408      7.292037      4.230886
  H       5.125783      6.460399      3.799117
  H       4.873184      8.221170      3.745630
  H       3.494573      7.126005      3.990485
  C       2.109186      8.517530      6.764231
  C       1.416423      9.870926      7.004383
  H       0.333754      9.682360      7.068108
  H       1.596362     10.573541      6.181594
  H       1.730722     10.339854      7.941882
  C       1.763650      7.573823      7.923940
  H       2.072037      7.977518      8.893685
  H       2.204457      6.577872      7.805613
  H       0.669335      7.452250      7.940176
  C       1.526900      7.944329      5.460128
  H       1.837236      6.909936      5.276748
  H       1.781531      8.557251      4.585309
  H       0.431464      7.943532      5.564483
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794283230905
  P       3.974007      8.842247      6.534639
  O       5.845451     11.313839      7.983437
  H       5.369217     11.453157      7.147898
  C       4.859766      9.015794      8.204165
  H       5.250337      8.007895      8.390018
  B       4.225664     10.422918      5.428324
  H       3.860295     11.385171      6.081618
  H       5.414084     10.483260      5.170427
  H       3.545481     10.307238      4.431757
  O       7.381216      8.431415      9.476822
  C       4.057604      9.386234      9.430946
  C       3.994477      8.471664     10.489260
  H       4.461380      7.494522     10.376703
  C       3.341294      8.788378     11.676076
  H       3.301172      8.058665     12.481306
  C       2.743409     10.036948     11.830759
  H       2.231272     10.289281     12.756100
  C       2.813286     10.961600     10.792030
  H       2.357428     11.942545     10.904874
  C       3.469511     10.642961      9.605733
  H       3.528361     11.380580      8.813010
  C       6.126869      9.926430      8.089170
  H       6.719587      9.602820      7.225698
  C       6.999323      9.792140      9.332997
  H       7.887045     10.434295      9.208232
  H       6.444621     10.138791     10.221579
  C       8.125895      8.218611     10.673060
  H       9.037576      8.835364     10.688054
  H       8.404615      7.161818     10.696755
  H       7.519737      8.457191     11.560830
  C       4.834308      7.339758      5.726698
  C       4.437657      6.009691      6.382232
  H       5.065113      5.216852      5.955564
  H       3.395705      5.742788      6.191331
  H       4.605217      6.017575      7.465676
  C       6.364178      7.485099      5.843831
  H       6.720805      7.426885      6.876083
  H       6.723512      8.412295      5.386686
  H       6.811659      6.647520      5.295140
  C       4.513214      7.308781      4.221635
  H       5.084559      6.486179      3.773747
  H       4.816694      8.240605      3.735255
  H       3.457362      7.135855      4.010488
  C       2.112839      8.498289      6.772394
  C       1.399391      9.844183      6.998526
  H       0.322801      9.642679      7.065024
  H       1.570452     10.536627      6.169665
  H       1.708484     10.325200      7.927688
  C       1.782213      7.557354      7.939452
  H       2.078950      7.977979      8.902043
  H       2.246900      6.574734      7.831194
  H       0.694397      7.411464      7.953743
  C       1.542301      7.902920      5.472000
  H       1.872258      6.875784      5.301030
  H       1.791858      8.510779      4.596411
  H       0.449994      7.885152      5.571085
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794171490145
  P       3.962118      8.835866      6.535293
  O       5.870514     11.296318      7.940838
  H       5.401271     11.431434      7.103152
  C       4.856497      9.012769      8.198641
  H       5.239584      8.004750      8.388835
  B       4.200752     10.418668      5.429034
  H       3.822067     11.377913      6.077842
  H       5.386116     10.492425      5.175983
  H       3.526864     10.294591      4.431389
  O       7.369912      8.413362      9.470124
  C       4.062423      9.395416      9.427167
  C       4.012149      8.493560     10.497166
  H       4.491041      7.524014     10.397256
  C       3.354998      8.817051     11.680066
  H       3.326385      8.099897     12.493350
  C       2.736616     10.057734     11.817147
  H       2.219958     10.313179     12.735890
  C       2.791481     10.969028     10.765523
  H       2.319273     11.940683     10.863873
  C       3.453631     10.644699      9.583841
  H       3.498563     11.369179      8.781845
  C       6.133912      9.906619      8.065755
  H       6.716360      9.563824      7.204476
  C       7.010377      9.777983      9.307114
  H       7.905960     10.402405      9.169199
  H       6.466708     10.146236     10.190929
  C       8.118605      8.206023     10.664863
  H       9.041997      8.800880     10.660890
  H       8.373081      7.146040     10.708382
  H       7.526003      8.475602     11.549844
  C       4.839515      7.343451      5.729859
  C       4.420926      6.003740      6.351895
  H       5.059588      5.217628      5.935513
  H       3.387129      5.742747      6.123968
  H       4.553139      5.996378      7.437784
  C       6.363700      7.490170      5.905620
  H       6.680738      7.408788      6.946887
  H       6.733029      8.428704      5.486366
  H       6.834946      6.670502      5.354019
  C       4.579162      7.339610      4.212159
  H       5.167545      6.527175      3.773274
  H       4.901450      8.278537      3.757292
  H       3.535585      7.170587      3.955957
  C       2.103109      8.487711      6.786576
  C       1.399329      9.832873      7.046224
  H       0.326039      9.635981      7.138086
  H       1.552591     10.531517      6.222059
  H       1.735091     10.301403      7.970415
  C       1.783601      7.528097      7.941572
  H       2.070736      7.943403      8.906659
  H       2.264097      6.556506      7.824123
  H       0.700456      7.364753      7.951596
  C       1.508712      7.920324      5.484582
  H       1.828111      6.896496      5.290381
  H       1.749332      8.542616      4.619567
  H       0.419928      7.908955      5.598761
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794547125306
  P       3.968134      8.842589      6.536792
  O       5.837108     11.319669      7.994936
  H       5.366389     11.468177      7.158519
  C       4.852732      9.020296      8.206701
  H       5.245625      8.013490      8.391570
  B       4.220795     10.420908      5.425942
  H       3.839194     11.382037      6.069602
  H       5.409974     10.484025      5.174821
  H       3.553448     10.290181      4.422455
  O       7.383367      8.420536      9.445378
  C       4.052830      9.390012      9.434218
  C       4.005751      8.482925     10.499865
  H       4.486458      7.512507     10.393486
  C       3.350196      8.798951     11.685481
  H       3.323082      8.075400     12.495966
  C       2.732225     10.038851     11.831091
  H       2.217611     10.290106     12.754625
  C       2.785888     10.956291     10.784940
  H       2.314342     11.929942     10.890263
  C       3.445573     10.638775      9.600188
  H       3.491311     11.370325      8.801748
  C       6.118879      9.930907      8.084949
  H       6.700252      9.613786      7.211631
  C       7.005919      9.783629      9.316658
  H       7.893841     10.423629      9.185936
  H       6.463860     10.125645     10.214265
  C       8.145327      8.195069     10.627711
  H       9.068209      8.794386     10.625879
  H       8.404710      7.133792     10.648306
  H       7.560812      8.445613     11.526033
  C       4.840080      7.340647      5.740133
  C       4.428632      6.010052      6.384471
  H       5.061881      5.216805      5.968077
  H       3.390659      5.743859      6.174063
  H       4.576457      6.013131      7.470190
  C       6.366317      7.485843      5.892242
  H       6.701947      7.419755      6.930529
  H       6.736208      8.414635      5.448110
  H       6.826287      6.652508      5.347729
  C       4.555019      7.316950      4.228220
  H       5.129236      6.490686      3.791533
  H       4.880617      8.246111      3.752005
  H       3.504565      7.154669      3.988090
  C       2.105253      8.499185      6.772159
  C       1.397282      9.847151      7.000391
  H       0.322033      9.648292      7.088578
  H       1.552662     10.531902      6.162755
  H       1.723384     10.336543      7.918900
  C       1.772481      7.559352      7.938873
  H       2.032581      7.996552      8.903842
  H       2.263859      6.587991      7.853003
  H       0.689134      7.384477      7.928814
  C       1.528952      7.909526      5.473001
  H       1.850677      6.881249      5.297179
  H       1.775706      8.519209      4.598533
  H       0.437048      7.897270      5.575528
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794575622665
  P       3.971287      8.844736      6.535434
  O       5.836551     11.311334      7.978102
  H       5.379023     11.451373      7.132890
  C       4.856677      9.013345      8.205268
  H       5.249540      8.005505      8.384915
  B       4.231001     10.426260      5.430140
  H       3.853598     11.386138      6.077709
  H       5.419952     10.482213      5.174940
  H       3.562166     10.299274      4.426648
  O       7.382391      8.429772      9.464295
  C       4.057752      9.377296      9.434722
  C       4.013096      8.466023     10.496884
  H       4.497262      7.497495     10.386864
  C       3.355999      8.775301     11.683393
  H       3.331345      8.048529     12.491336
  C       2.733284     10.012324     11.833246
  H       2.217167     10.258307     12.757590
  C       2.783550     10.933566     10.790255
  H       2.307733     11.905025     10.898627
  C       3.444955     10.622887      9.604674
  H       3.487512     11.357309      8.808448
  C       6.122118      9.924326      8.082015
  H       6.707717      9.601646      7.213310
  C       7.003290      9.790635      9.319591
  H       7.890714     10.431285      9.186838
  H       6.456100     10.140932     10.211210
  C       8.141584      8.218090     10.650704
  H       9.068146      8.812096     10.641276
  H       8.394925      7.155606     10.687811
  H       7.557671      8.485475     11.544810
  C       4.835919      7.340452      5.735208
  C       4.426391      6.012251      6.384991
  H       5.053205      5.216075      5.963693
  H       3.385626      5.748013      6.184971
  H       4.584764      6.015269      7.469403
  C       6.363321      7.483505      5.875532
  H       6.708030      7.420178      6.911176
  H       6.732539      8.409254      5.424079
  H       6.817601      6.646920      5.330522
  C       4.537733      7.314918      4.226315
  H       5.100960      6.482272      3.786711
  H       4.868112      8.239683      3.744441
  H       3.483849      7.161497      3.994262
  C       2.107258      8.508315      6.771039
  C       1.402340      9.860339      6.982962
  H       0.327334      9.664055      7.082979
  H       1.551092     10.531165      6.132702
  H       1.735397     10.365164      7.890799
  C       1.771885      7.583504      7.948857
  H       2.010449      8.042102      8.909783
  H       2.278237      6.617641      7.889015
  H       0.691183      7.392313      7.926763
  C       1.532683      7.904565      5.477919
  H       1.850876      6.872962      5.314060
  H       1.781691      8.503614      4.596517
  H       0.440214      7.896671      5.578257
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794613702397
  P       3.972251      8.847308      6.535623
  O       5.827859     11.320278      7.994177
  H       5.373751     11.467494      7.148758
  C       4.855866      9.017708      8.206419
  H       5.251283      8.011007      8.385105
  B       4.232394     10.424875      5.424263
  H       3.847551     11.386232      6.064408
  H       5.421537     10.482345      5.172427
  H       3.569317     10.288245      4.418285
  O       7.387780      8.430090      9.448691
  C       4.054609      9.377853      9.434995
  C       4.003824      8.461579     10.492545
  H       4.486871      7.493246     10.380084
  C       3.341047      8.766079     11.677127
  H       3.311357      8.035725     12.481144
  C       2.719022     10.003169     11.829702
  H       2.198262     10.245088     12.752054
  C       2.776690     10.929816     10.791833
  H       2.302591     11.901385     10.902772
  C       3.443927     10.623989      9.608254
  H       3.494052     11.362734      8.816952
  C       6.118330      9.933146      8.084453
  H       6.700036      9.619625      7.210091
  C       7.006239      9.791452      9.316182
  H       7.891728     10.434379      9.183817
  H       6.463305     10.134102     10.213028
  C       8.156692      8.210981     10.627360
  H       9.085835      8.800274     10.611310
  H       8.405008      7.147429     10.659257
  H       7.582659      8.478509     11.527399
  C       4.837598      7.339533      5.742987
  C       4.425530      6.014872      6.398123
  H       5.049322      5.215395      5.979244
  H       3.383985      5.752533      6.201067
  H       4.585705      6.021285      7.481935
  C       6.364583      7.482531      5.886256
  H       6.707340      7.421895      6.922382
  H       6.735080      8.406391      5.432669
  H       6.819922      6.644567      5.344599
  C       4.543476      7.307996      4.233535
  H       5.104861      6.471665      3.799167
  H       4.878821      8.229085      3.748656
  H       3.490248      7.157142      3.998545
  C       2.107857      8.512043      6.770606
  C       1.403959      9.864884      6.980047
  H       0.330165      9.668950      7.090963
  H       1.544734     10.529528      6.123964
  H       1.744205     10.376214      7.881266
  C       1.772560      7.589650      7.950449
  H       1.988895      8.060645      8.910351
  H       2.296782      6.632627      7.906878
  H       0.696050      7.379134      7.915366
  C       1.531852      7.907867      5.478480
  H       1.847279      6.875670      5.314818
  H       1.780714      8.506103      4.596841
  H       0.439602      7.902453      5.579193
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794619098526
  P       3.972047      8.846434      6.535568
  O       5.828995     11.319556      7.988117
  H       5.378867     11.465166      7.140414
  C       4.856872      9.017366      8.206046
  H       5.252658      8.010965      8.384818
  B       4.231807     10.422484      5.422046
  H       3.844659     11.384712      6.059366
  H       5.420945     10.481697      5.171622
  H       3.570122     10.282473      4.415707
  O       7.384886      8.432650      9.453661
  C       4.056770      9.377110      9.435738
  C       4.007256      8.460231     10.492819
  H       4.491099      7.492545     10.379702
  C       3.344393      8.763440     11.677683
  H       3.315482      8.032703     12.481224
  C       2.721211      9.999846     11.831082
  H       2.200018     10.240500     12.753379
  C       2.778662     10.927540     10.794138
  H       2.304205     11.898691     10.906004
  C       3.446067     10.623086      9.610289
  H       3.496448     11.362543      8.819880
  C       6.119326      9.932522      8.082546
  H       6.701613      9.616709      7.209477
  C       7.005859      9.794231      9.315500
  H       7.892509     10.435085      9.181722
  H       6.462489     10.141110     10.210357
  C       8.154535      8.217508     10.632708
  H       9.085082      8.804259     10.612509
  H       8.400010      7.153547     10.669889
  H       7.582171      8.491216     11.531810
  C       4.836722      7.337985      5.743624
  C       4.424191      6.013577      6.399108
  H       5.045916      5.213400      5.978774
  H       3.381776      5.753325      6.204344
  H       4.586615      6.019778      7.482511
  C       6.363774      7.480906      5.886892
  H       6.706138      7.420340      6.923063
  H       6.733743      8.405181      5.433874
  H       6.819373      6.643324      5.345065
  C       4.543502      7.305451      4.233872
  H       5.106436      6.469983      3.800106
  H       4.877458      8.227052      3.749172
  H       3.490730      7.152599      3.998622
  C       2.107273      8.512693      6.769830
  C       1.405022      9.865506      6.985331
  H       0.331480      9.670011      7.098746
  H       1.544288     10.532112      6.130618
  H       1.747912     10.373969      7.887098
  C       1.769927      7.584654      7.945004
  H       1.980172      8.054079      8.906844
  H       2.298668      6.630144      7.901834
  H       0.694494      7.370244      7.904713
  C       1.529641      7.916329      5.474663
  H       1.841864      6.883951      5.306368
  H       1.781180      8.517916      4.596156
  H       0.437441      7.914366      5.574848
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794619728910
  P       3.972940      8.846395      6.534710
  O       5.825384     11.322364      7.985119
  H       5.378618     11.466977      7.135547
  C       4.859183      9.017658      8.204635
  H       5.257660      8.012203      8.382056
  B       4.233571     10.419552      5.417438
  H       3.846320     11.383937      6.051337
  H       5.422600     10.478943      5.167280
  H       3.571842     10.276236      4.411697
  O       7.385384      8.439716      9.455181
  C       4.058674      9.372811      9.435756
  C       4.008660      8.451472     10.488910
  H       4.493475      7.484797     10.372420
  C       3.344102      8.749232     11.674219
  H       3.314822      8.015263     12.474708
  C       2.719713      9.984464     11.832003
  H       2.196785     10.220605     12.754406
  C       2.778210     10.916776     10.799273
  H       2.303124     11.887111     10.914825
  C       3.447254     10.617823      9.614945
  H       3.498801     11.360665      8.827943
  C       6.119189      9.935977      8.080868
  H       6.702410      9.621038      7.208129
  C       7.005503      9.800881      9.314183
  H       7.891793     10.441950      9.179659
  H       6.461398     10.148990     10.208058
  C       8.157870      8.228468     10.633254
  H       9.088090      8.815441     10.608856
  H       8.403621      7.164718     10.673301
  H       7.587421      8.504940     11.532635
  C       4.834563      7.335604      5.744001
  C       4.414488      6.011360      6.395140
  H       5.033665      5.209471      5.974517
  H       3.371239      5.757072      6.197150
  H       4.573943      6.014746      7.478974
  C       6.361587      7.473257      5.893790
  H       6.698912      7.409775      6.931401
  H       6.735660      8.397856      5.444866
  H       6.817076      6.635674      5.352071
  C       4.548799      7.305921      4.232518
  H       5.113555      6.471084      3.800126
  H       4.885213      8.228470      3.751429
  H       3.497183      7.153563      3.992228
  C       2.107789      8.517545      6.771038
  C       1.407616      9.872743      6.978892
  H       0.334335      9.679003      7.097283
  H       1.545277     10.532348      6.118549
  H       1.753533     10.387581      7.875846
  C       1.768377      7.596602      7.951632
  H       1.974814      8.074577      8.910049
  H       2.300314      6.643543      7.918661
  H       0.693607      7.379752      7.910086
  C       1.528754      7.914633      5.479269
  H       1.836530      6.879607      5.319133
  H       1.785028      8.508586      4.596995
  H       0.436525      7.919026      5.577908
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794625119158
  P       3.973436      8.847029      6.534804
  O       5.826755     11.321563      7.986276
  H       5.379473     11.466600      7.136940
  C       4.858737      9.017797      8.205049
  H       5.256451      8.011987      8.382583
  B       4.234653     10.420185      5.417666
  H       3.848046     11.384770      6.051731
  H       5.423827     10.479127      5.167214
  H       3.572456     10.277234      4.412106
  O       7.385671      8.437365      9.454674
  C       4.057150      9.373045      9.435411
  C       4.004407      8.450994     10.487797
  H       4.488198      7.483667     10.371291
  C       3.338683      8.748795     11.672436
  H       3.307498      8.014284     12.472523
  C       2.715538      9.984661     11.830178
  H       2.191765     10.220931     12.752213
  C       2.775955     10.917309     10.797862
  H       2.301487     11.888106     10.913270
  C       3.446136     10.618305      9.614208
  H       3.499038     11.361412      8.827375
  C       6.119474      9.934967      8.081619
  H       6.702269      9.619627      7.208543
  C       7.006296      9.798749      9.314511
  H       7.892970     10.439419      9.179839
  H       6.462762     10.146756     10.208886
  C       8.159136      8.225390     10.631962
  H       9.089402      8.812456     10.607183
  H       8.404955      7.161528     10.671026
  H       7.589360      8.501235     11.532096
  C       4.835551      7.336293      5.744878
  C       4.421486      6.012991      6.401738
  H       5.041012      5.211370      5.980888
  H       3.378009      5.755491      6.208813
  H       4.585356      6.020037      7.485016
  C       6.362819      7.478691      5.888442
  H       6.704267      7.420706      6.925140
  H       6.732796      8.402440      5.434165
  H       6.818591      6.639897      5.348713
  C       4.542964      7.301177      4.234811
  H       5.107922      6.466332      3.802499
  H       4.874716      8.223095      3.749138
  H       3.490477      7.145361      3.999914
  C       2.108431      8.518325      6.770759
  C       1.408788      9.873480      6.980630
  H       0.335410      9.679836      7.099085
  H       1.546399     10.534283      6.121107
  H       1.755124     10.387081      7.878270
  C       1.769194      7.596344      7.950517
  H       1.977689      8.072693      8.909467
  H       2.299762      6.642507      7.915590
  H       0.693969      7.381174      7.910037
  C       1.529529      7.916958      5.478091
  H       1.837832      6.882216      5.316537
  H       1.785483      8.512145      4.596457
  H       0.437239      7.920587      5.576926
56
Coordinates from ORCA-job SASVAS-r2scan-3c E -1222.794626083643
  P       3.973538      8.846863      6.534914
  O       5.822809     11.322364      7.986516
  H       5.374952     11.466560      7.137281
  C       4.858599      9.017484      8.205346
  H       5.257585      8.012006      8.382161
  B       4.237482     10.419282      5.417367
  H       3.852451     11.384813      6.051024
  H       5.426841     10.476440      5.166889
  H       3.574866     10.276982      4.411949
  O       7.387030      8.440687      9.454296
  C       4.057342      9.371205      9.436278
  C       4.005686      8.448289     10.487959
  H       4.489454      7.481020     10.370181
  C       3.340723      8.744873     11.673313
  H       3.310140      8.009557     12.472780
  C       2.717515      9.980507     11.832622
  H       2.194473     10.215944     12.755370
  C       2.777154     10.914136     10.801149
  H       2.302757     11.884896     10.917861
  C       3.446575     10.616328      9.616777
  H       3.499073     11.360280      8.830611
  C       6.117854      9.936285      8.081759
  H       6.700893      9.621803      7.208438
  C       7.005238      9.801419      9.314415
  H       7.890859     10.443586      9.179564
  H       6.461313     10.148400     10.209030
  C       8.162163      8.230130     10.630739
  H       9.091224      8.819158     10.605072
  H       8.410225      7.166725     10.669308
  H       7.592718      8.504626     11.531566
  C       4.834487      7.334901      5.746249
  C       4.418961      6.012595      6.404206
  H       5.038144      5.210035      5.984538
  H       3.375329      5.755813      6.210803
  H       4.581963      6.020625      7.487668
  C       6.361837      7.476334      5.890184
  H       6.703006      7.419117      6.927062
  H       6.732564      8.399481      5.435182
  H       6.817185      6.636666      5.351395
  C       4.542038      7.298506      4.236197
  H       5.107162      6.463273      3.804754
  H       4.873646      8.220015      3.749567
  H       3.489504      7.142248      4.001504
  C       2.108001      8.520047      6.768769
  C       1.409235      9.875734      6.978082
  H       0.335537      9.682834      7.095283
  H       1.548340     10.536621      6.118827
  H       1.754886     10.388945      7.876257
  C       1.766042      7.597827      7.947459
  H       1.973264      8.073439      8.907086
  H       2.296032      6.643589      7.912979
  H       0.690698      7.383474      7.904868
  C       1.530552      7.919437      5.475121
  H       1.838578      6.884491      5.313956
  H       1.788184      8.514532      4.593874
  H       0.438091      7.923574      5.572494
