! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -3.0811936551  -0.5373759058   0.6217268673
O   -1.1514381948   1.7971939722  -1.6158776739
N   -2.0386945346  -0.0731787275  -0.6297529992
C    1.8651196649  -1.5379112758   0.9041149934
C    0.7717231440  -0.8163136721   0.1255721435
C    2.7827110974  -0.6009386293   1.6856165740
C   -0.2312275200  -1.7728761009  -0.5033154642
C    3.5418402318   0.4249668788   0.8475115030
C   -1.2837605818  -1.0789962074  -1.3562842856
C    4.4814236650  -0.1807943580  -0.1885954425
C    5.3076585472   0.8689249563  -0.9161420067
C   -1.8845650290   1.2837418249  -0.7801085975
C   -2.7275006856   1.9552584203   0.1990698729
C   -3.3968865062   1.1052380353   0.9921545933
H    2.4508741534  -2.1615923078   0.2212622388
H    1.3998144929  -2.2321770048   1.6116338353
H    1.2132004899  -0.1955711885  -0.6602064367
H    0.2527729098  -0.1276696151   0.8011529089
H    3.5044419020  -1.2010149217   2.2493972357
H    2.1843961654  -0.0705535262   2.4338446406
H   -0.7153163999  -2.3721638914   0.2751667552
H    0.2860754394  -2.4868968082  -1.1507772852
H    4.1235695569   1.0595649735   1.5242545130
H    2.8380630636   1.0990335335   0.3479998718
H   -1.9776283125  -1.8070738605  -1.7818976672
H   -0.8152647665  -0.5616626651  -2.1932347177
H    5.1496454042  -0.8958214354   0.3027007157
H    3.9103175253  -0.7568583886  -0.9226090388
H    5.9304207959   1.4374467936  -0.2220891177
H    5.9711527061   0.4163045053  -1.6549670440
H    4.6703762062   1.5824660007  -1.4429385531
H   -2.7855575352   3.0310151562   0.2661093453
H   -4.0818354336   1.3459072082   1.7921717621
*