54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.298742089424
  O       2.216800      2.708900      4.005000
  O       0.265500      1.741500      4.103800
  O       4.167500      8.720700      3.556500
  O       2.970100     10.495100      3.170900
  N       0.701800      5.397900      6.509600
  N       1.442500      4.597300      5.709900
  N       1.048500      2.641000      4.412900
  N       1.479300      7.819700      6.331800
  N       2.517400      7.921400      5.472000
  N       3.198200      9.451800      3.781800
  C       0.573300      3.671300      5.297700
  C      -0.708000      3.829100      5.809500
  H      -1.477700      3.291100      5.666000
  C      -0.578800      4.961700      6.576200
  H      -1.275900      5.373000      7.073500
  C       2.272800      9.055100      4.813600
  C       1.112400      9.706800      5.217500
  H       0.743400     10.522100      4.898500
  C       0.638500      8.870700      6.193600
  H      -0.156600      9.007600      6.695300
  B       1.287700      6.610700      7.297100
  Li      3.488400      4.187800      5.083700
  O       3.488500      5.626100      3.632000
  H       0.575300      6.900900      7.989900
  H       2.195400      6.349600      7.738700
  H       2.794700      5.780500      3.296000
  H       4.078400      5.457500      3.034800
  O       5.646400      8.428800      6.043900
  O       7.597800      9.396200      5.945100
  O       3.695700      2.417000      6.492400
  O       4.893100      0.642600      6.878000
  N       7.161500      5.739800      3.539300
  N       6.420700      6.540400      4.339000
  N       6.814700      8.496700      5.636000
  N       6.383900      3.318000      3.717100
  N       5.345800      3.216300      4.576900
  N       4.665000      1.685900      6.267100
  C       7.289900      7.466400      4.751200
  C       8.571200      7.308600      4.239400
  H       9.340900      7.846600      4.382900
  C       8.442000      6.176000      3.472700
  H       9.139100      5.764700      2.975500
  C       5.590400      2.082600      5.235300
  C       6.750800      1.430900      4.831400
  H       7.119800      0.615600      5.150400
  C       7.224800      2.267000      3.855300
  H       8.019800      2.130100      3.353600
  B       6.575500      4.527000      2.751800
  Li      4.374800      6.949900      4.965200
  O       4.374700      5.511600      6.416900
  H       7.287900      4.236800      2.059000
  H       5.667900      4.788100      2.310200
  H       5.068500      5.357200      6.752900
  H       3.784800      5.680200      7.014100
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.459946991366
  O       2.217746      2.708887      4.004456
  O       0.267940      1.742242      4.101266
  O       4.169170      8.719749      3.555515
  O       2.971823     10.493809      3.169287
  N       0.702800      5.396549      6.507973
  N       1.441949      4.596993      5.709317
  N       1.049608      2.640434      4.410915
  N       1.481036      7.819721      6.329764
  N       2.517394      7.921801      5.470866
  N       3.199722      9.451523      3.779765
  C       0.574153      3.669386      5.295017
  C      -0.708851      3.826970      5.806509
  H      -1.505236      3.270517      5.657481
  C      -0.578963      4.960920      6.574873
  H      -1.297186      5.390415      7.091441
  C       2.274897      9.055827      4.810219
  C       1.113430      9.708500      5.213670
  H       0.731838     10.551890      4.883161
  C       0.638461      8.870908      6.192099
  H      -0.183763      9.008078      6.714111
  B       1.289477      6.610055      7.296438
  Li      3.488213      4.187710      5.083838
  O       3.489495      5.625709      3.631487
  H       0.556570      6.908032      8.009236
  H       2.222102      6.341752      7.749075
  H       2.732877      5.794262      3.264512
  H       4.104623      5.449541      3.009071
  O       5.645171      8.428746      6.044567
  O       7.595009      9.395534      5.947938
  O       3.693858      2.417850      6.493307
  O       4.891209      0.643762      6.879458
  N       7.160581      5.741254      3.540975
  N       6.421305      6.540784      4.339626
  N       6.813355      8.497302      5.638180
  N       6.382181      3.317934      3.719024
  N       5.345782      3.215802      4.577864
  N       4.663319      1.686064      6.269003
  C       7.288986      7.468428      4.754027
  C       8.572027      7.310922      4.242588
  H       9.368376      7.867409      4.391680
  C       8.442242      6.176971      3.474163
  H       9.160532      5.747528      2.957714
  C       5.588217      2.081778      5.238545
  C       6.749688      1.429102      4.835098
  H       7.131262      0.585701      5.165601
  C       7.224806      2.266718      3.856703
  H       8.046979      2.129545      3.334720
  B       6.573818      4.527706      2.752438
  Li      4.375010      6.949844      4.964945
  O       4.373872      5.511819      6.417254
  H       7.306756      4.229767      2.039656
  H       5.641295      4.796043      2.299771
  H       5.130560      5.343198      6.784056
  H       3.759280      5.688212      7.040136
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.550528189740
  O       2.219462      2.709277      4.003723
  O       0.271245      1.743615      4.096848
  O       4.171746      8.717642      3.553846
  O       2.974222     10.491405      3.166507
  N       0.704441      5.394392      6.506128
  N       1.440926      4.596764      5.709127
  N       1.051261      2.639747      4.407858
  N       1.483887      7.819663      6.326808
  N       2.517075      7.922135      5.469477
  N       3.201951      9.450570      3.776507
  C       0.575765      3.666486      5.291104
  C      -0.710005      3.824215      5.802365
  H      -1.537562      3.246533      5.646411
  C      -0.579314      4.959629      6.573603
  H      -1.318781      5.413760      7.114417
  C       2.278336      9.056416      4.804860
  C       1.114939      9.710316      5.207948
  H       0.718654     10.586301      4.863680
  C       0.638235      8.871129      6.189977
  H      -0.214640      9.004310      6.738260
  B       1.292310      6.609190      7.296035
  Li      3.487976      4.187660      5.084161
  O       3.490984      5.624979      3.630807
  H       0.529684      6.918085      8.038342
  H       2.262209      6.330305      7.764829
  H       2.700429      5.801728      3.245531
  H       4.127898      5.441570      2.983740
  O       5.642714      8.428250      6.045595
  O       7.590775      9.394458      5.952975
  O       3.690799      2.419704      6.494815
  O       4.888249      0.645784      6.881792
  N       7.159067      5.743708      3.542939
  N       6.422378      6.541241      4.339914
  N       6.811044      8.498160      5.641650
  N       6.379297      3.317864      3.721763
  N       5.345982      3.215232      4.578921
  N       4.660585      1.686702      6.271921
  C       7.287132      7.471676      4.758233
  C       8.573015      7.314237      4.247111
  H       9.400438      7.892063      4.403245
  C       8.442686      6.178804      3.475709
  H       9.182370      5.724876      2.935062
  C       5.584464      2.080924      5.243587
  C       6.747856      1.426987      4.840495
  H       7.144048      0.550937      5.184706
  C       7.224863      2.266274      3.858610
  H       8.077767      2.133074      3.310444
  B       6.571141      4.528730      2.752852
  Li      4.375288      6.949538      4.964397
  O       4.372945      5.512010      6.417207
  H       7.333856      4.219968      2.010581
  H       5.601363      4.807727      2.283987
  H       5.163959      5.335258      6.801557
  H       3.739387      5.695896      7.067434
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.598815342966
  O       2.224576      2.713512      4.002321
  O       0.275618      1.750603      4.083383
  O       4.175987      8.709883      3.550600
  O       2.978224     10.483705      3.160292
  N       0.706340      5.390883      6.506858
  N       1.439234      4.597485      5.712075
  N       1.054882      2.641891      4.401706
  N       1.487314      7.818918      6.322915
  N       2.515519      7.920494      5.468638
  N       3.205459      9.444913      3.770858
  C       0.579444      3.663973      5.285707
  C      -0.710908      3.823729      5.794863
  H      -1.571051      3.226125      5.627546
  C      -0.580533      4.956947      6.573841
  H      -1.332915      5.444785      7.144605
  C       2.283491      9.053515      4.796080
  C       1.116463      9.708110      5.197926
  H       0.704848     10.616690      4.837363
  C       0.636708      8.870418      6.185350
  H      -0.245284      8.988317      6.767056
  B       1.294227      6.609146      7.297459
  Li      3.487752      4.188502      5.085438
  O       3.491865      5.623953      3.630999
  H       0.492699      6.931134      8.080189
  H       2.314995      6.317069      7.788536
  H       2.663838      5.811288      3.223003
  H       4.142113      5.432565      2.955195
  O       5.635956      8.424011      6.047337
  O       7.584306      9.388327      5.967158
  O       3.685336      2.426843      6.497351
  O       4.882647      0.652487      6.886595
  N       7.157449      5.747740      3.542739
  N       6.423915      6.540958      4.337133
  N       6.805833      8.496590      5.648278
  N       6.375895      3.318351      3.725551
  N       5.347196      3.216485      4.579218
  N       4.655734      1.691624      6.276560
  C       7.282677      7.475004      4.764052
  C       8.573356      7.315988      4.255386
  H       9.433092      7.914071      4.423096
  C       8.444062      6.182578      3.476354
  H       9.197082      5.695211      2.906043
  C       5.578489      2.083314      5.251738
  C       6.745547      1.428576      4.850115
  H       7.156789      0.519769      5.210541
  C       7.226132      2.266532      3.863253
  H       8.108425      2.148595      3.282040
  B       6.569942      4.528973      2.751852
  Li      4.375596      6.948026      4.962656
  O       4.373433      5.511856      6.415361
  H       7.371865      4.207279      1.969426
  H       5.549515      4.821252      2.260249
  H       5.203270      5.324568      6.819899
  H       3.732358      5.704338      7.099618
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.605947702163
  O       2.230260      2.722922      4.001849
  O       0.276784      1.767062      4.064243
  O       4.177378      8.698452      3.549124
  O       2.980227     10.472688      3.156298
  N       0.707117      5.387354      6.516550
  N       1.439440      4.599066      5.721473
  N       1.057972      2.651345      4.395461
  N       1.487189      7.817212      6.323524
  N       2.513596      7.915989      5.471949
  N       3.206447      9.434862      3.768255
  C       0.582811      3.666961      5.284853
  C      -0.711097      3.828878      5.789212
  H      -1.585380      3.227144      5.608768
  C      -0.582683      4.954732      6.578141
  H      -1.333521      5.461887      7.164771
  C       2.284631      9.045696      4.791601
  C       1.114422      9.699859      5.189637
  H       0.696083     10.619711      4.818275
  C       0.632743      8.867958      6.180868
  H      -0.259330      8.971168      6.779987
  B       1.290042      6.611483      7.302627
  Li      3.487706      4.190785      5.087545
  O       3.487719      5.624309      3.634049
  H       0.467531      6.940374      8.104422
  H       2.335356      6.316192      7.811111
  H       2.643835      5.818351      3.216788
  H       4.132798      5.427396      2.937190
  O       5.629391      8.414740      6.047504
  O       7.581984      9.372460      5.985775
  O       3.682907      2.437816      6.497902
  O       4.879337      0.662835      6.889344
  N       7.156749      5.751260      3.533535
  N       6.423259      6.539487      4.327646
  N       6.801769      8.487547      5.654146
  N       6.376173      3.320089      3.725279
  N       5.348869      3.221090      4.575831
  N       4.653822      1.701386      6.278449
  C       7.278599      7.472404      4.764761
  C       8.573030      7.311343      4.261400
  H       9.446730      7.913772      4.442363
  C       8.446221      6.185029      3.472825
  H       9.198035      5.678319      2.887060
  C       5.576883      2.091195      5.256135
  C       6.747329      1.436928      4.858902
  H       7.165123      0.516830      5.230275
  C       7.230244      2.269096      3.868508
  H       8.122929      2.165874      3.270307
  B       6.574917      4.526507      2.747136
  Li      4.375499      6.945488      4.960284
  O       4.378063      5.510895      6.411449
  H       7.398319      4.197882      1.946204
  H       5.530309      4.821900      2.237235
  H       5.225107      5.316672      6.822610
  H       3.745128      5.709221      7.118960
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.606966416921
  O       2.235605      2.734178      4.001801
  O       0.276197      1.788831      4.042773
  O       4.177331      8.686440      3.549292
  O       2.980904     10.460735      3.153778
  N       0.709125      5.384051      6.530349
  N       1.441689      4.600886      5.732667
  N       1.060067      2.665589      4.387597
  N       1.485974      7.814152      6.326474
  N       2.512267      7.910207      5.476549
  N       3.205684      9.423109      3.766801
  C       0.585511      3.673865      5.284745
  C      -0.710439      3.836098      5.785504
  H      -1.588762      3.236964      5.594067
  C      -0.583927      4.955121      6.582549
  H      -1.329401      5.470481      7.175940
  C       2.282960      9.035581      4.788924
  C       1.110038      9.688895      5.182028
  H       0.689253     10.609043      4.803327
  C       0.627704      8.862847      6.176345
  H      -0.265727      8.956399      6.781907
  B       1.287522      6.613377      7.309542
  Li      3.487811      4.193622      5.089774
  O       3.482438      5.624979      3.637679
  H       0.457648      6.945598      8.118162
  H       2.341968      6.320268      7.827518
  H       2.633731      5.823334      3.219216
  H       4.116022      5.423817      2.927298
  O       5.623893      8.403615      6.047122
  O       7.582316      9.351008      6.006507
  O       3.682428      2.449575      6.497016
  O       4.878149      0.674595      6.891384
  N       7.154694      5.754354      3.519980
  N       6.420706      6.537605      4.316337
  N       6.799467      8.473448      5.661567
  N       6.377539      3.323385      3.722683
  N       5.350146      3.227137      4.571373
  N       4.654243      1.713082      6.279564
  C       7.275620      7.465512      4.764676
  C       8.572209      7.303951      4.265346
  H       9.449926      7.903772      4.457419
  C       8.447438      6.184332      3.468872
  H       9.194008      5.669238      2.876624
  C       5.578515      2.101585      5.258996
  C       6.751891      1.448329      4.867132
  H       7.172121      0.527995      5.245999
  C       7.235551      2.274603      3.873682
  H       8.129733      2.181098      3.269220
  B       6.577706      4.524529      2.740428
  Li      4.375211      6.942687      4.957992
  O       4.383248      5.510056      6.407663
  H       7.408624      4.192512      1.932880
  H       5.524074      4.817664      2.220629
  H       5.235969      5.311165      6.818166
  H       3.762184      5.712601      7.128536
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.607481296031
  O       2.242316      2.748764      4.002368
  O       0.274720      1.819358      4.013418
  O       4.176696      8.670866      3.549897
  O       2.980470     10.444282      3.149376
  N       0.712406      5.380699      6.547520
  N       1.445404      4.603440      5.746083
  N       1.062999      2.684112      4.378356
  N       1.484384      7.809483      6.330456
  N       2.511020      7.902468      5.481977
  N       3.204312      9.407788      3.764954
  C       0.588709      3.683932      5.284343
  C      -0.709701      3.847157      5.779513
  H      -1.589501      3.253675      5.575574
  C      -0.583924      4.955908      6.589265
  H      -1.322183      5.474615      7.189332
  C       2.279926      9.022106      4.785648
  C       1.103625      9.674085      5.172060
  H       0.681165     10.590628      4.785458
  C       0.621617      8.855063      6.170885
  H      -0.270540      8.940536      6.780084
  B       1.287576      6.614622      7.318624
  Li      3.488013      4.197372      5.092705
  O       3.476085      5.625454      3.641847
  H       0.456240      6.949252      8.131955
  H       2.347676      6.325560      7.841219
  H       2.625443      5.828344      3.225837
  H       4.094161      5.419047      2.918861
  O       5.617125      8.389198      6.046086
  O       7.583696      9.320775      6.035394
  O       3.682624      2.464988      6.495623
  O       4.878170      0.691002      6.895516
  N       7.151481      5.757538      3.503050
  N       6.416845      6.535039      4.302835
  N       6.796484      8.455093      5.670454
  N       6.379341      3.328323      3.719026
  N       5.351417      3.235116      4.566057
  N       4.655383      1.728408      6.281123
  C       7.272342      7.455412      4.765063
  C       8.571508      7.292599      4.271799
  H       9.450699      7.886703      4.476555
  C       8.447560      6.183149      3.462739
  H       9.187007      5.664483      2.864097
  C       5.581580      2.115296      5.262418
  C       6.758455      1.463472      4.877530
  H       7.180317      0.546764      5.264386
  C       7.241926      2.282778      3.879672
  H       8.134951      2.197435      3.271724
  B       6.577889      4.523289      2.731489
  Li      4.374776      6.939117      4.954945
  O       4.389325      5.509518      6.403449
  H       7.410313      4.188798      1.919313
  H       5.518644      4.812323      2.206807
  H       5.244665      5.305557      6.809706
  H       3.783166      5.717111      7.135929
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.607869014665
  O       2.251261      2.768445      4.003260
  O       0.273651      1.860649      3.974882
  O       4.175318      8.649687      3.551005
  O       2.978926     10.421262      3.142408
  N       0.716981      5.377000      6.569189
  N       1.450694      4.607105      5.762607
  N       1.066440      2.710851      4.363816
  N       1.482394      7.802936      6.336095
  N       2.509739      7.892100      5.489054
  N       3.201488      9.386446      3.761522
  C       0.592688      3.698366      5.282799
  C      -0.707996      3.860876      5.773214
  H      -1.587538      3.274210      5.555945
  C      -0.583363      4.958945      6.596334
  H      -1.314124      5.478547      7.202124
  C       2.275433      9.003901      4.781422
  C       1.095417      9.654656      5.159697
  H       0.671523     10.564919      4.763650
  C       0.614109      8.843827      6.164380
  H      -0.275680      8.922533      6.775340
  B       1.290215      6.615188      7.331548
  Li      3.488252      4.202434      5.096601
  O       3.467981      5.625754      3.646718
  H       0.461887      6.951989      8.148502
  H       2.354114      6.331852      7.854268
  H       2.616467      5.834597      3.237509
  H       4.065957      5.412065      2.910447
  O       5.608000      8.369734      6.044647
  O       7.584572      9.279782      6.073879
  O       3.683525      2.486077      6.493474
  O       4.879264      0.714123      6.902284
  N       7.147190      5.761184      3.481684
  N       6.411593      6.531469      4.286258
  N       6.792996      8.428500      5.684899
  N       6.381665      3.335147      3.713645
  N       5.352793      3.245668      4.558944
  N       4.657895      1.749733      6.284083
  C       7.268443      7.440921      4.766900
  C       8.570044      7.278529      4.278996
  H       9.448969      7.865678      4.497442
  C       8.447359      6.179750      3.456527
  H       9.179433      5.659962      2.852486
  C       5.586063      2.133612      5.266578
  C       6.766780      1.483119      4.890134
  H       7.190007      0.572704      5.286532
  C       7.249742      2.294318      3.886548
  H       8.140531      2.215836      3.277017
  B       6.575655      4.522841      2.718663
  Li      4.374178      6.934385      4.950700
  O       4.396950      5.509203      6.398443
  H       7.405122      4.186128      1.902932
  H       5.512659      4.806110      2.193607
  H       5.253618      5.298503      6.796132
  H       3.809520      5.723744      7.142630
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608060380195
  O       2.258060      2.783276      4.005160
  O       0.272609      1.894320      3.943636
  O       4.173026      8.632855      3.551560
  O       2.975128     10.401426      3.134077
  N       0.720264      5.375191      6.584276
  N       1.454695      4.610338      5.774090
  N       1.069687      2.729872      4.354934
  N       1.480926      7.798055      6.340851
  N       2.508724      7.884354      5.494322
  N       3.198397      9.369861      3.758350
  C       0.595576      3.709378      5.281895
  C      -0.707364      3.873348      5.766356
  H      -1.586516      3.292441      5.539251
  C      -0.582076      4.961389      6.602434
  H      -1.309456      5.477999      7.212140
  C       2.271491      8.990194      4.778402
  C       1.088635      9.639746      5.150462
  H       0.663328     10.544513      4.747259
  C       0.609005      8.835017      6.160694
  H      -0.279328      8.912331      6.771293
  B       1.294138      6.614892      7.342584
  Li      3.488507      4.206241      5.099927
  O       3.461399      5.625459      3.649773
  H       0.471039      6.952699      8.160849
  H       2.358836      6.335467      7.860514
  H       2.609051      5.839382      3.249496
  H       4.044814      5.405443      2.905348
  O       5.600803      8.355129      6.042291
  O       7.585254      9.246214      6.105778
  O       3.685489      2.502916      6.491970
  O       4.882600      0.733995      6.910210
  N       7.144392      5.763129      3.466960
  N       6.407848      6.528407      4.274885
  N       6.789555      8.409627      5.693984
  N       6.383494      3.340193      3.708885
  N       5.353926      3.253444      4.553358
  N       4.660700      1.766281      6.286659
  C       7.265738      7.429889      4.768405
  C       8.569785      7.265816      4.287092
  H       9.448290      7.847055      4.515836
  C       8.446640      6.177152      3.451483
  H       9.175508      5.660235      2.843818
  C       5.589861      2.147164      5.269105
  C       6.773423      1.497844      4.899002
  H       7.197898      0.592831      5.302518
  C       7.255070      2.303189      3.890215
  H       8.144569      2.226214      3.281276
  B       6.572303      4.523394      2.707680
  Li      4.373550      6.930925      4.946761
  O       4.403021      5.509567      6.395034
  H       7.396691      4.185694      1.890759
  H       5.508606      4.802788      2.187223
  H       5.260391      5.293171      6.783182
  H       3.828800      5.730150      7.146098
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608174095711
  O       2.263001      2.794128      4.006874
  O       0.272602      1.918289      3.921729
  O       4.170087      8.619937      3.551730
  O       2.970330     10.385320      3.125912
  N       0.722261      5.374658      6.594136
  N       1.457341      4.613069      5.781626
  N       1.071075      2.746234      4.345324
  N       1.479925      7.794942      6.345159
  N       2.507848      7.879097      5.498534
  N       3.194133      9.356528      3.754392
  C       0.597105      3.718263      5.280081
  C      -0.706658      3.881315      5.762881
  H      -1.585477      3.303110      5.530647
  C      -0.581337      4.965223      6.604738
  H      -1.309491      5.479084      7.214675
  C       2.267943      8.980388      4.776403
  C       1.083799      9.629650      5.145072
  H       0.657114     10.530748      4.736868
  C       0.605673      8.828575      6.159332
  H      -0.282772      8.907785      6.768372
  B       1.298046      6.614240      7.351925
  Li      3.488697      4.208849      5.102731
  O       3.456085      5.624806      3.651335
  H       0.479629      6.952477      8.170261
  H       2.362470      6.336995      7.863149
  H       2.601893      5.843611      3.261128
  H       4.029550      5.399153      2.901828
  O       5.595316      8.344490      6.040184
  O       7.584772      9.222186      6.128709
  O       3.688176      2.515850      6.490915
  O       4.886965      0.750073      6.917828
  N       7.142949      5.763889      3.457476
  N       6.405542      6.525884      4.267525
  N       6.787892      8.393271      5.704105
  N       6.384877      3.343405      3.704418
  N       5.354942      3.258646      4.548663
  N       4.664614      1.779464      6.289845
  C       7.264414      7.420966      4.770996
  C       8.569476      7.257702      4.291892
  H       9.447612      7.836082      4.526263
  C       8.446523      6.173329      3.450248
  H       9.176354      5.659142      2.842597
  C       5.593181      2.156661      5.270362
  C       6.778081      1.507634      4.903817
  H       7.203759      0.606175      5.312273
  C       7.258570      2.309534      3.891317
  H       8.148334      2.230740      3.284156
  B       6.569038      4.524365      2.698373
  Li      4.372982      6.928660      4.943136
  O       4.407848      5.510339      6.392904
  H       7.388969      4.186311      1.881542
  H       5.505730      4.801655      2.184501
  H       5.266514      5.288624      6.771360
  H       3.842500      5.736347      7.148154
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608250803260
  O       2.266102      2.800620      4.009574
  O       0.271772      1.935837      3.905262
  O       4.165990      8.610742      3.551096
  O       2.963219     10.372064      3.116915
  N       0.722907      5.375356      6.599434
  N       1.458547      4.615312      5.786026
  N       1.072285      2.755018      4.341625
  N       1.479171      7.793556      6.349024
  N       2.506660      7.876128      5.501635
  N       3.189377      9.347395      3.751017
  C       0.597657      3.723821      5.279361
  C      -0.707284      3.888739      5.758373
  H      -1.586843      3.312873      5.522074
  C      -0.580905      4.968414      6.606079
  H      -1.311994      5.479226      7.215566
  C       2.264627      8.974484      4.775522
  C       1.079600      9.623193      5.142226
  H       0.651058     10.522063      4.730480
  C       0.603722      8.824803      6.160229
  H      -0.285692      8.907784      6.767856
  B       1.301001      6.613621      7.359179
  Li      3.488986      4.210183      5.105406
  O       3.451393      5.623691      3.651821
  H       0.485381      6.951965      8.177487
  H       2.365425      6.336693      7.863807
  H       2.594048      5.847166      3.271991
  H       4.018142      5.393144      2.898851
  O       5.591562      8.338265      6.037092
  O       7.585051      9.204425      6.146494
  O       3.692086      2.525015      6.490703
  O       4.893560      0.763063      6.925919
  N       7.142873      5.763442      3.452639
  N       6.404681      6.523840      4.263400
  N       6.786302      8.384524      5.708367
  N       6.386014      3.344889      3.700284
  N       5.356264      3.261540      4.544957
  N       4.669033      1.788389      6.292334
  C       7.264026      7.415388      4.772583
  C       8.570483      7.250136      4.297890
  H       9.449314      7.826010      4.536865
  C       8.446733      6.170191      3.450106
  H       9.179718      5.659076      2.843156
  C       5.596220      2.162193      5.270317
  C       6.782007      1.513663      4.905832
  H       7.209305      0.614241      5.317666
  C       7.260683      2.313188      3.890026
  H       8.151591      2.230716      3.284527
  B       6.566764      4.525375      2.691168
  Li      4.372332      6.927661      4.939482
  O       4.412116      5.511622      6.391628
  H       7.384173      4.187350      1.874554
  H       5.503576      4.802489      2.183824
  H       5.273169      5.284983      6.760820
  H       3.852810      5.742335      7.149849
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608299908781
  O       2.267708      2.803550      4.012113
  O       0.271071      1.945549      3.896092
  O       4.161512      8.604974      3.549901
  O       2.955827     10.362678      3.109195
  N       0.722470      5.376514      6.601606
  N       1.458538      4.616758      5.788347
  N       1.072085      2.761122      4.338113
  N       1.478585      7.793631      6.352339
  N       2.505238      7.875053      5.503859
  N       3.184048      9.341272      3.747610
  C       0.597140      3.727529      5.278192
  C      -0.708288      3.893397      5.755445
  H      -1.588935      3.318819      5.516826
  C      -0.581421      4.971533      6.605408
  H      -1.316002      5.480942      7.213269
  C       2.261551      8.971588      4.775268
  C       1.076515      9.620237      5.141846
  H       0.646291     10.518298      4.728237
  C       0.602573      8.823441      6.162360
  H      -0.287949      8.909975      6.769267
  B       1.302141      6.613365      7.363806
  Li      3.489271      4.210364      5.107942
  O       3.447525      5.622372      3.651689
  H       0.486669      6.951749      8.182466
  H       2.367567      6.335479      7.864207
  H       2.586484      5.850163      3.280924
  H       4.009314      5.387973      2.895866
  O       5.589418      8.335600      6.034221
  O       7.585360      9.194373      6.156872
  O       3.696445      2.530687      6.491225
  O       4.900518      0.772066      6.932688
  N       7.143706      5.762462      3.450852
  N       6.404896      6.522543      4.261297
  N       6.786192      8.378357      5.712437
  N       6.386908      3.344927      3.696703
  N       5.357802      3.262578      4.542212
  N       4.674091      1.794269      6.294933
  C       7.264620      7.411624      4.774475
  C       8.571736      7.245330      4.302027
  H       9.451633      7.819756      4.543766
  C       8.447706      6.167073      3.451776
  H       9.184365      5.657381      2.846668
  C       5.599110      2.164831      5.269808
  C       6.784954      1.516370      4.905562
  H       7.213759      0.617604      5.319117
  C       7.262001      2.314525      3.887556
  H       8.154155      2.228575      3.282969
  B       6.566121      4.525977      2.686564
  Li      4.371762      6.927774      4.936025
  O       4.415681      5.513112      6.390935
  H       7.383603      4.188062      1.869736
  H       5.501996      4.804194      2.183463
  H       5.279687      5.282039      6.752470
  H       3.861048      5.747487      7.151849
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608326746709
  O       2.268204      2.803573      4.014724
  O       0.269920      1.950388      3.891472
  O       4.157112      8.602099      3.548376
  O       2.948849     10.356957      3.103505
  N       0.721529      5.377591      6.602034
  N       1.457857      4.617401      5.789429
  N       1.071622      2.763093      4.337499
  N       1.478062      7.794410      6.354935
  N       2.503611      7.875067      5.505148
  N       3.179184      9.338137      3.745196
  C       0.596189      3.729307      5.277541
  C      -0.709711      3.896735      5.752824
  H      -1.591315      3.323422      5.512578
  C      -0.582688      4.974359      6.603460
  H      -1.319477      5.483820      7.209532
  C       2.258794      8.970755      4.775478
  C       1.074043      9.619416      5.142798
  H       0.642630     10.517272      4.728746
  C       0.601735      8.823662      6.164927
  H      -0.289017      8.912279      6.772111
  B       1.301757      6.613403      7.365912
  Li      3.489611      4.209682      5.110357
  O       3.444488      5.621030      3.651463
  H       0.484971      6.951694      8.185199
  H       2.368610      6.334118      7.864868
  H       2.580518      5.852199      3.287396
  H       4.001902      5.384155      2.892988
  O       5.588616      8.335838      6.031370
  O       7.586395      9.189133      6.162413
  O       3.700808      2.533432      6.492331
  O       4.907203      0.777380      6.937575
  N       7.144830      5.761474      3.450677
  N       6.405631      6.521998      4.260334
  N       6.786498      8.376315      5.713431
  N       6.387614      3.344261      3.693909
  N       5.359499      3.262577      4.540583
  N       4.678802      1.797189      6.296765
  C       7.265580      7.409781      4.775586
  C       8.573283      7.241791      4.305486
  H       9.454146      7.814794      4.549179
  C       8.449201      6.164180      3.454388
  H       9.188175      5.654432      2.851221
  C       5.601810      2.165573      5.269139
  C       6.787430      1.517145      4.904238
  H       7.217343      0.618504      5.318149
  C       7.262982      2.314375      3.884766
  H       8.155448      2.226404      3.280011
  B       6.566759      4.526183      2.684446
  Li      4.371253      6.928695      4.932924
  O       4.418542      5.514620      6.390505
  H       7.385670      4.188486      1.867052
  H       5.501219      4.805916      2.182840
  H       5.284935      5.280144      6.746563
  H       3.868137      5.751260      7.154023
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608346172474
  O       2.268344      2.801946      4.017577
  O       0.268668      1.952768      3.889178
  O       4.152483      8.600449      3.546395
  O       2.941952     10.353016      3.098761
  N       0.720415      5.378576      6.601637
  N       1.456936      4.617507      5.790058
  N       1.070819      2.763986      4.337174
  N       1.477473      7.795473      6.357074
  N       2.501666      7.875467      5.505710
  N       3.174195      9.336177      3.742874
  C       0.594945      3.730643      5.276559
  C      -0.711464      3.899891      5.749724
  H      -1.593813      3.328241      5.507853
  C      -0.584243      4.976752      6.601215
  H      -1.321996      5.486572      7.205993
  C       2.255887      8.970691      4.775596
  C       1.071698      9.619588      5.144251
  H       0.639505     10.517360      4.730583
  C       0.600979      8.824733      6.167724
  H      -0.289059      8.914560      6.775940
  B       1.300797      6.613540      7.366588
  Li      3.490036      4.208418      5.113153
  O       3.441847      5.619438      3.651275
  H       0.482697      6.951462      8.186600
  H       2.368881      6.332783      7.865238
  H       2.575765      5.853656      3.292997
  H       3.994366      5.380725      2.889919
  O       5.588372      8.337737      6.028358
  O       7.587784      9.186258      6.165487
  O       3.705484      2.534964      6.494103
  O       4.913926      0.780931      6.941658
  N       7.145982      5.760539      3.451195
  N       6.406520      6.521981      4.259727
  N       6.787305      8.375303      5.714075
  N       6.388280      3.343302      3.691589
  N       5.361482      3.262214      4.539798
  N       4.683774      1.799007      6.298729
  C       7.266825      7.408351      4.776866
  C       8.575101      7.238382      4.309156
  H       9.456744      7.809553      4.554722
  C       8.450848      6.161626      3.457091
  H       9.190845      5.651462      2.855348
  C       5.604770      2.165667      5.268781
  C       6.789864      1.517049      4.902563
  H       7.220552      0.618467      5.316040
  C       7.263862      2.313453      3.881810
  H       8.155667      2.224345      3.276081
  B       6.567785      4.526224      2.683699
  Li      4.370744      6.930203      4.929602
  O       4.421067      5.516408      6.390194
  H       7.388046      4.188995      1.865578
  H       5.500997      4.807517      2.182459
  H       5.289114      5.278899      6.741589
  H       3.875282      5.754642      7.156455
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608366864136
  O       2.268374      2.798306      4.021744
  O       0.266926      1.954229      3.887580
  O       4.146134      8.599259      3.543373
  O       2.933065     10.349507      3.093656
  N       0.719049      5.379653      6.600514
  N       1.455763      4.617154      5.790469
  N       1.069850      2.763494      4.337844
  N       1.476660      7.796819      6.359444
  N       2.498790      7.876031      5.505659
  N       3.167593      9.334661      3.740056
  C       0.593333      3.731776      5.275252
  C      -0.713746      3.903488      5.745626
  H      -1.596720      3.333823      5.502180
  C      -0.586573      4.980528      6.596768
  H      -1.324781      5.491734      7.199450
  C       2.251920      8.971086      4.775694
  C       1.068863      9.620635      5.146816
  H       0.636094     10.518516      4.734460
  C       0.600090      8.826512      6.171623
  H      -0.288244      8.917175      6.781821
  B       1.299533      6.613565      7.366614
  Li      3.490741      4.206255      5.117309
  O       3.438845      5.617058      3.651138
  H       0.480390      6.950689      8.187413
  H       2.368512      6.331100      7.865323
  H       2.570894      5.854992      3.299786
  H       3.984538      5.376530      2.885822
  O       5.588421      8.341738      6.024093
  O       7.589974      9.184037      6.168018
  O       3.712014      2.536059      6.497090
  O       4.922788      0.784051      6.946158
  N       7.147275      5.759515      3.452336
  N       6.407612      6.522455      4.259261
  N       6.788459      8.375605      5.713771
  N       6.389075      3.342075      3.688981
  N       5.364369      3.261707      4.539664
  N       4.690444      1.800367      6.301241
  C       7.268471      7.407063      4.778434
  C       8.577468      7.234347      4.313812
  H       9.459823      7.803258      4.561240
  C       8.453175      6.157594      3.461881
  H       9.193630      5.645955      2.862326
  C       5.608874      2.165372      5.268521
  C       6.792897      1.516209      4.899824
  H       7.224255      0.617562      5.311987
  C       7.264835      2.311880      3.877671
  H       8.154940      2.222010      3.269940
  B       6.568948      4.526388      2.683516
  Li      4.370029      6.932703      4.924945
  O       4.423968      5.519097      6.389903
  H       7.390215      4.190055      1.864537
  H       5.501223      4.809473      2.182316
  H       5.293342      5.277939      6.735750
  H       3.884384      5.758813      7.159751
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608385995417
  O       2.268548      2.792962      4.026581
  O       0.265376      1.953835      3.887354
  O       4.139306      8.598804      3.539493
  O       2.924298     10.347547      3.089255
  N       0.717808      5.380588      6.598501
  N       1.454756      4.616179      5.790509
  N       1.068924      2.761940      4.338715
  N       1.475750      7.798095      6.361065
  N       2.495460      7.876491      5.504421
  N       3.160796      9.334073      3.737037
  C       0.591781      3.732508      5.273480
  C      -0.716150      3.907285      5.740402
  H      -1.599690      3.339894      5.495133
  C      -0.588725      4.983867      6.592004
  H      -1.326592      5.496529      7.193220
  C       2.247723      8.971887      4.775386
  C       1.066279      9.622522      5.149787
  H       0.633300     10.520813      4.739385
  C       0.599584      8.828889      6.175846
  H      -0.286309      8.920007      6.788870
  B       1.298521      6.613380      7.365799
  Li      3.491663      4.203499      5.122381
  O       3.436419      5.614104      3.651134
  H       0.479362      6.949369      8.187314
  H       2.367554      6.329424      7.864472
  H       2.567302      5.855725      3.306359
  H       3.974871      5.372216      2.881593
  O       5.588611      8.347426      6.019309
  O       7.592320      9.183511      6.169104
  O       3.719214      2.536561      6.501262
  O       4.931763      0.785782      6.950231
  N       7.148303      5.758621      3.454190
  N       6.408522      6.523561      4.259077
  N       6.789819      8.376862      5.713277
  N       6.389800      3.340895      3.687070
  N       5.367660      3.261314      4.540811
  N       4.697549      1.800997      6.304295
  C       7.270137      7.406096      4.780355
  C       8.579972      7.229989      4.319341
  H       9.463026      7.796310      4.568805
  C       8.455221      6.153864      3.466765
  H       9.195260      5.640623      2.868716
  C       5.613298      2.164764      5.268828
  C       6.795675      1.514559      4.896651
  H       7.227406      0.615580      5.306857
  C       7.265320      2.309737      3.873133
  H       8.152930      2.219487      3.262466
  B       6.569616      4.526728      2.684074
  Li      4.369232      6.935839      4.919595
  O       4.426341      5.522452      6.389779
  H       7.390777      4.191593      1.864236
  H       5.501780      4.811370      2.183052
  H       5.296351      5.277738      6.730418
  H       3.892981      5.763209      7.163205
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608401183193
  O       2.269056      2.787166      4.031133
  O       0.264527      1.951967      3.888099
  O       4.133482      8.599100      3.535514
  O       2.917905     10.347876      3.087036
  N       0.717146      5.380972      6.596260
  N       1.454380      4.614699      5.790288
  N       1.068651      2.759063      4.340308
  N       1.474989      7.798754      6.361563
  N       2.492442      7.876443      5.502215
  N       3.155401      9.334567      3.734625
  C       0.590963      3.732267      5.272061
  C      -0.717686      3.909610      5.736065
  H      -1.601526      3.343570      5.489688
  C      -0.590352      4.987049      6.586582
  H      -1.327715      5.501945      7.186071
  C       2.244346      8.972788      4.774857
  C       1.064889      9.624916      5.152951
  H       0.632202     10.524111      4.744782
  C       0.599668      8.831025      6.179478
  H      -0.283903      8.922069      6.795430
  B       1.298127      6.612876      7.364731
  Li      3.492667      4.200818      5.127395
  O       3.435238      5.611204      3.651436
  H       0.479827      6.947826      8.186571
  H       2.366330      6.328180      7.863260
  H       2.565655      5.855719      3.311376
  H       3.967938      5.368804      2.878345
  O       5.588745      8.353441      6.014976
  O       7.594212      9.184482      6.168929
  O       3.725576      2.536515      6.505852
  O       4.938718      0.785623      6.952678
  N       7.148653      5.758233      3.456122
  N       6.408836      6.525138      4.259115
  N       6.790738      8.379427      5.711927
  N       6.390214      3.340286      3.686286
  N       5.370593      3.261447      4.543058
  N       4.703333      1.800653      6.306962
  C       7.271174      7.406059      4.781760
  C       8.581666      7.227008      4.323681
  H       9.465194      7.791643      4.574366
  C       8.456642      6.150261      3.471942
  H       9.195996      5.634660      2.875515
  C       5.616883      2.164060      5.269453
  C       6.797244      1.512430      4.893348
  H       7.228912      0.612673      5.301353
  C       7.265020      2.307737      3.869074
  H       8.150138      2.217552      3.255218
  B       6.569454      4.527311      2.684843
  Li      4.368499      6.938868      4.914667
  O       4.427531      5.525792      6.389800
  H       7.389556      4.193217      1.864476
  H       5.502385      4.812745      2.184162
  H       5.297588      5.278372      6.726794
  H       3.898651      5.766884      7.165924
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608411260847
  O       2.270097      2.782613      4.034400
  O       0.264882      1.949426      3.889251
  O       4.129964      8.599620      3.532114
  O       2.915337     10.349897      3.086994
  N       0.717162      5.380780      6.594411
  N       1.454786      4.613037      5.790171
  N       1.069134      2.756400      4.341446
  N       1.474526      7.798690      6.360773
  N       2.490465      7.875819      5.499574
  N       3.152708      9.335711      3.733164
  C       0.591102      3.731375      5.271159
  C      -0.718142      3.910656      5.732808
  H      -1.602184      3.345361      5.485352
  C      -0.590742      4.988171      6.583260
  H      -1.327643      5.504617      7.182028
  C       2.242638      8.973446      4.774087
  C       1.064932      9.626999      5.155167
  H       0.632843     10.527270      4.748687
  C       0.600487      8.832594      6.181699
  H      -0.281520      8.923458      6.799959
  B       1.298319      6.612281      7.363715
  Li      3.493537      4.198939      5.131384
  O       3.435498      5.608917      3.652068
  H       0.481131      6.946692      8.185534
  H       2.365406      6.327651      7.861990
  H       2.565844      5.855026      3.314038
  H       3.965322      5.366807      2.876914
  O       5.588494      8.358010      6.012048
  O       7.594899      9.186419      6.167864
  O       3.729695      2.536438      6.510067
  O       4.941963      0.784049      6.953319
  N       7.148319      5.758361      3.457610
  N       6.408443      6.526828      4.259082
  N       6.790994      8.381769      5.710922
  N       6.390238      3.340339      3.686821
  N       5.372459      3.262167      4.545835
  N       4.706601      1.799958      6.309075
  C       7.271339      7.406669      4.782523
  C       8.582299      7.225422      4.326566
  H       9.466192      7.789080      4.578256
  C       8.456820      6.148713      3.474806
  H       9.195485      5.631441      2.878929
  C       5.618761      2.163613      5.270425
  C       6.797166      1.510434      4.890890
  H       7.228379      0.609647      5.297155
  C       7.263843      2.306185      3.866410
  H       8.147184      2.216116      3.249938
  B       6.568634      4.527903      2.685581
  Li      4.367991      6.940990      4.911119
  O       4.427337      5.528475      6.389897
  H       7.387411      4.194298      1.865032
  H       5.502627      4.813333      2.185376
  H       5.297214      5.279666      6.725487
  H       3.900123      5.769323      7.167221
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608417983048
  O       2.271668      2.779629      4.036696
  O       0.266151      1.947444      3.889851
  O       4.128006      8.599758      3.529307
  O       2.915332     10.352431      3.088374
  N       0.717626      5.380147      6.593418
  N       1.455752      4.611441      5.790506
  N       1.070386      2.754143      4.342521
  N       1.474324      7.798113      6.359591
  N       2.489341      7.874751      5.497213
  N       3.151767      9.336704      3.732389
  C       0.592020      3.730076      5.271024
  C      -0.717634      3.910431      5.731084
  H      -1.601693      3.345168      5.482864
  C      -0.590545      4.988647      6.580724
  H      -1.327531      5.506575      7.178459
  C       2.242136      8.973699      4.773437
  C       1.066009      9.628639      5.156939
  H       0.634734     10.530068      4.751709
  C       0.601619      8.833463      6.182945
  H      -0.279632      8.924240      6.802637
  B       1.298663      6.611686      7.363159
  Li      3.494294      4.197859      5.134503
  O       3.436412      5.607184      3.653023
  H       0.482007      6.946107      8.184636
  H       2.364913      6.327615      7.861423
  H       2.566633      5.854048      3.315493
  H       3.965364      5.365753      2.876901
  O       5.587750      8.360858      6.010107
  O       7.594588      9.188018      6.167053
  O       3.732238      2.536825      6.513714
  O       4.942782      0.782230      6.952876
  N       7.147581      5.758874      3.458260
  N       6.407552      6.528378      4.258653
  N       6.790466      8.383799      5.709785
  N       6.390007      3.340875      3.687802
  N       5.373488      3.263356      4.548397
  N       4.707960      1.799342      6.310411
  C       7.270765      7.407715      4.782428
  C       8.582003      7.225164      4.327776
  H       9.466068      7.788606      4.580085
  C       8.456420      6.147891      3.476723
  H       9.194914      5.629073      2.881623
  C       5.619321      2.163493      5.271236
  C       6.796009      1.508861      4.888958
  H       7.226518      0.606949      5.293925
  C       7.262242      2.305189      3.864679
  H       8.144550      2.215047      3.246398
  B       6.567685      4.528446      2.685901
  Li      4.367621      6.942221      4.908633
  O       4.426498      5.530558      6.389888
  H       7.385725      4.194763      1.865505
  H       5.502459      4.813408      2.185964
  H       5.296340      5.281210      6.725399
  H       3.899127      5.770934      7.167396
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608423328810
  O       2.273887      2.777478      4.038777
  O       0.268226      1.945948      3.889941
  O       4.126516      8.599281      3.526457
  O       2.916387     10.354852      3.090139
  N       0.718255      5.379302      6.592950
  N       1.457064      4.609790      5.791393
  N       1.072266      2.752400      4.343353
  N       1.474229      7.797374      6.358327
  N       2.488557      7.873443      5.495024
  N       3.151653      9.337465      3.731918
  C       0.593434      3.728650      5.271261
  C      -0.716689      3.909963      5.729561
  H      -1.600701      3.344786      5.480195
  C      -0.589989      4.988340      6.579060
  H      -1.327430      5.507205      7.175800
  C       2.242237      8.973769      4.772903
  C       1.067545      9.630027      5.158444
  H       0.637214     10.532584      4.754246
  C       0.603053      8.834267      6.183972
  H      -0.277705      8.925366      6.804678
  B       1.298834      6.611171      7.362757
  Li      3.495080      4.197198      5.137536
  O       3.437521      5.605502      3.654300
  H       0.481989      6.945940      8.183699
  H       2.364664      6.327807      7.861365
  H       2.567463      5.852793      3.316823
  H       3.966468      5.364873      2.877760
  O       5.586426      8.362761      6.008409
  O       7.593445      9.189307      6.166495
  O       3.734354      2.537940      6.517503
  O       4.942465      0.780535      6.952061
  N       7.146708      5.759554      3.458393
  N       6.406364      6.529920      4.257710
  N       6.789368      8.385257      5.708897
  N       6.389650      3.341539      3.688856
  N       5.374190      3.264806      4.550820
  N       4.708701      1.799229      6.311766
  C       7.269752      7.408864      4.781936
  C       8.581280      7.225243      4.328586
  H       9.465438      7.788487      4.581787
  C       8.455686      6.147836      3.477706
  H       9.194372      5.628011      2.883342
  C       5.619293      2.163610      5.272013
  C       6.794192      1.507355      4.887121
  H       7.223749      0.604237      5.290888
  C       7.260279      2.304188      3.863148
  H       8.141815      2.213540      3.243480
  B       6.566910      4.528889      2.686072
  Li      4.367265      6.942993      4.906366
  O       4.425477      5.532599      6.389720
  H       7.384935      4.194782      1.866023
  H       5.502037      4.813280      2.186090
  H       5.295440      5.283080      6.725666
  H       3.897181      5.772485      7.166907
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608427852074
  O       2.276727      2.775697      4.041056
  O       0.270978      1.944788      3.889699
  O       4.124778      8.598150      3.523296
  O       2.917721     10.357082      3.092105
  N       0.718880      5.378365      6.592825
  N       1.458552      4.608077      5.792764
  N       1.074739      2.750850      4.344271
  N       1.474197      7.796717      6.357372
  N       2.487819      7.872109      5.493116
  N       3.151482      9.337754      3.731338
  C       0.595187      3.727124      5.271774
  C      -0.715472      3.909282      5.728121
  H      -1.599299      3.344201      5.477486
  C      -0.589486      4.988064      6.577189
  H      -1.327794      5.507690      7.172390
  C       2.242498      8.973798      4.772596
  C       1.069431      9.631607      5.160338
  H       0.640262     10.535372      4.757368
  C       0.604610      8.835213      6.185216
  H      -0.275697      8.927013      6.806636
  B       1.298637      6.610742      7.362402
  Li      3.495976      4.196738      5.140813
  O       3.438499      5.603636      3.655877
  H       0.480874      6.946007      8.182606
  H       2.364403      6.328038      7.861856
  H       2.568076      5.851209      3.318555
  H       3.967700      5.363824      2.879178
  O       5.584552      8.364221      6.006494
  O       7.591669      9.190267      6.166173
  O       3.736740      2.539757      6.521635
  O       4.942030      0.779228      6.951308
  N       7.145855      5.760273      3.458165
  N       6.405032      6.531453      4.256296
  N       6.787698      8.386607      5.707729
  N       6.389241      3.342108      3.689634
  N       5.374891      3.266330      4.553039
  N       4.709259      1.799370      6.312973
  C       7.268429      7.410118      4.781069
  C       8.580313      7.225504      4.329229
  H       9.464433      7.788535      4.583422
  C       8.454992      6.147782      3.478735
  H       9.194255      5.627164      2.885586
  C       5.619038      2.163715      5.272524
  C       6.792114      1.505761      4.885076
  H       7.220528      0.601395      5.287502
  C       7.258107      2.302941      3.861337
  H       8.138837      2.211313      3.240491
  B       6.566488      4.529210      2.686188
  Li      4.366826      6.943539      4.903934
  O       4.424568      5.534860      6.389354
  H       7.385191      4.194519      1.866665
  H       5.501573      4.813103      2.185732
  H       5.294694      5.285383      6.725860
  H       3.895170      5.774301      7.166006
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608430985666
  O       2.279507      2.774352      4.043226
  O       0.273731      1.943914      3.889477
  O       4.122862      8.596740      3.520430
  O       2.918454     10.358492      3.093423
  N       0.719268      5.377688      6.592778
  N       1.459777      4.606697      5.794145
  N       1.077194      2.749627      4.345199
  N       1.474179      7.796450      6.356991
  N       2.487110      7.871209      5.491837
  N       3.151270      9.337911      3.731017
  C       0.596779      3.725900      5.272265
  C      -0.714452      3.908880      5.726585
  H      -1.598056      3.344072      5.474755
  C      -0.589213      4.987873      6.575473
  H      -1.328448      5.507772      7.169189
  C       2.242723      8.974033      4.772678
  C       1.070895      9.633042      5.162087
  H       0.642708     10.537731      4.760277
  C       0.605976      8.836397      6.186705
  H      -0.273755      8.929185      6.808691
  B       1.298112      6.610521      7.362009
  Li      3.496837      4.196459      5.143744
  O       3.439089      5.601840      3.657346
  H       0.479204      6.946135      8.181518
  H       2.364028      6.328168      7.862522
  H       2.568444      5.849465      3.320302
  H       3.968587      5.362651      2.880705
  O       5.582579      8.365252      6.004637
  O       7.589670      9.191120      6.165747
  O       3.739213      2.541787      6.525379
  O       4.941766      0.778349      6.950729
  N       7.145316      5.760747      3.457929
  N       6.403964      6.532641      4.254898
  N       6.785942      8.387554      5.706706
  N       6.388905      3.342258      3.689874
  N       5.375597      3.267389      4.554603
  N       4.710124      1.799924      6.314264
  C       7.267211      7.411100      4.780289
  C       8.579471      7.225710      4.329918
  H       9.463462      7.788463      4.584974
  C       8.454585      6.147710      3.479734
  H       9.194553      5.626777      2.887836
  C       5.618921      2.163699      5.272775
  C       6.790268      1.504073      4.882982
  H       7.217582      0.598625      5.284011
  C       7.256253      2.301484      3.859439
  H       8.136160      2.208668      3.237708
  B       6.566530      4.529313      2.686404
  Li      4.366363      6.943866      4.901732
  O       4.424053      5.537008      6.388898
  H       7.386157      4.194193      1.867387
  H       5.501354      4.813014      2.185226
  H       5.294196      5.287819      6.725930
  H       3.893793      5.776155      7.165017
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608432703087
  O       2.281507      2.773538      4.044821
  O       0.275804      1.943176      3.889618
  O       4.121099      8.595520      3.518434
  O       2.918582     10.359213      3.094157
  N       0.719337      5.377469      6.592605
  N       1.460444      4.605962      5.795026
  N       1.078951      2.748940      4.345829
  N       1.474168      7.796640      6.357221
  N       2.486534      7.870971      5.491376
  N       3.150547      9.337645      3.730498
  C       0.597787      3.725283      5.272448
  C      -0.713878      3.908781      5.725308
  H      -1.597308      3.344231      5.472777
  C      -0.589265      4.988023      6.573965
  H      -1.329195      5.507927      7.166574
  C       2.242656      8.974356      4.772946
  C       1.071816      9.634353      5.163685
  H       0.644293     10.539673      4.762892
  C       0.606748      8.837474      6.188038
  H      -0.272491      8.931038      6.810370
  B       1.297529      6.610497      7.361682
  Li      3.497482      4.196347      5.145695
  O       3.439222      5.600461      3.658332
  H       0.477855      6.946128      8.180774
  H       2.363554      6.328104      7.863025
  H       2.568597      5.847857      3.321467
  H       3.968998      5.361578      2.881882
  O       5.581072      8.365844      6.003193
  O       7.588063      9.191798      6.165205
  O       3.741282      2.543331      6.527875
  O       4.942089      0.778104      6.950699
  N       7.145169      5.760813      3.457906
  N       6.403399      6.533201      4.254003
  N       6.784555      8.388231      5.705760
  N       6.388755      3.341991      3.689644
  N       5.376240      3.267759      4.555339
  N       4.710803      1.800169      6.314873
  C       7.266405      7.411626      4.779799
  C       8.578998      7.225684      4.330634
  H       9.462872      7.788179      4.586187
  C       8.454531      6.147488      3.480638
  H       9.195050      5.626583      2.889642
  C       5.618973      2.163404      5.272652
  C       6.789349      1.502819      4.881530
  H       7.216029      0.596759      5.281548
  C       7.255149      2.300150      3.857854
  H       8.134338      2.206345      3.235490
  B       6.566828      4.529210      2.686649
  Li      4.365954      6.943972      4.900236
  O       4.423949      5.538616      6.388518
  H       7.387036      4.194001      1.867899
  H       5.501434      4.813023      2.184893
  H       5.293917      5.289944      6.726039
  H       3.893187      5.777668      7.164247
54
Coordinates from ORCA-job OWUKID-r2scan-3c E -1940.608433677858
  O       2.282733      2.773114      4.045895
  O       0.277126      1.942656      3.889917
  O       4.119644      8.594677      3.517304
  O       2.918059     10.359285      3.094199
  N       0.719231      5.377606      6.592311
  N       1.460708      4.605760      5.795418
  N       1.080060      2.748488      4.346402
  N       1.474112      7.797035      6.357721
  N       2.486057      7.871119      5.491391
  N       3.149980      9.337644      3.730450
  C       0.598318      3.725121      5.272423
  C      -0.713665      3.909011      5.724244
  H      -1.597036      3.344684      5.471365
  C      -0.589473      4.988444      6.572726
  H      -1.329816      5.508322      7.164660
  C       2.242465      8.974790      4.773388
  C       1.071993      9.635156      5.164673
  H       0.644670     10.540733      4.764470
  C       0.607096      8.838377      6.189180
  H      -0.271701      8.932463      6.811878
  B       1.297107      6.610580      7.361519
  Li      3.497939      4.196350      5.146800
  O       3.439146      5.599480      3.658876
  H       0.477205      6.945986      8.180505
  H       2.363117      6.327944      7.863270
  H       2.568689      5.846444      3.321907
  H       3.969259      5.360672      2.882695
  O       5.580076      8.366125      6.002231
  O       7.586895      9.192455      6.164519
  O       3.742901      2.544342      6.529342
  O       4.942515      0.777951      6.950680
  N       7.145264      5.760596      3.458107
  N       6.403206      6.533286      4.253627
  N       6.783646      8.388564      5.705171
  N       6.388748      3.341509      3.689179
  N       5.376777      3.267657      4.555506
  N       4.711729      1.800522      6.315482
  C       7.265971      7.411747      4.779674
  C       8.578784      7.225594      4.331209
  H       9.462590      7.787980      4.586884
  C       8.454698      6.147081      3.481545
  H       9.195576      5.626215      2.891148
  C       5.619286      2.163087      5.272483
  C       6.788944      1.501772      4.880384
  H       7.215308      0.595337      5.279664
  C       7.254688      2.299115      3.856691
  H       8.133387      2.204734      3.233899
  B       6.567142      4.529026      2.686821
  Li      4.365625      6.943927      4.899395
  O       4.424075      5.539719      6.388270
  H       7.387462      4.193996      1.868088
  H       5.501696      4.813112      2.184784
  H       5.293799      5.291699      6.726311
  H       3.892991      5.778811      7.163719
