! 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   -3.0461501471   0.0208121100   0.9559801718
O   -1.2773783116   0.7294494395  -2.2934449753
N   -2.0793840811  -0.2883226577  -0.4001190044
C    1.5878610977  -0.8731459550  -0.5720005403
C    0.6981758491  -0.9860689520   0.6620310809
C    2.8362303340  -0.0182603147  -0.3595635561
C   -0.4695512981  -1.9541988457   0.5069045693
C    3.8728158310  -0.6466193903   0.5671493410
C   -1.4765334098  -1.5964375800  -0.5792191594
C    5.1833710771   0.1317188226   0.6535810424
C    5.0460826735   1.5151425854   1.2738605854
C   -1.9355146834   0.7732012584  -1.2609128211
C   -2.6894161987   1.9015078979  -0.7336139830
C   -3.3149942479   1.6272348245   0.4205503492
H    1.0138667428  -0.4461801701  -1.3980057432
H    1.8888029488  -1.8757756350  -0.8976801032
H    0.3269025160   0.0075791131   0.9352170587
H    1.2902644936  -1.3242327072   1.5166286377
H    2.5354859051   0.9647230702   0.0173501645
H    3.3049874143   0.1650227732  -1.3321214262
H   -0.9880119680  -2.0543791966   1.4657809922
H   -0.0918080251  -2.9536351812   0.2724988045
H    4.0888529090  -1.6600997546   0.2126530030
H    3.4615272025  -0.7615332592   1.5752156449
H   -2.2650757571  -2.3513903773  -0.6170788264
H   -1.0096185715  -1.5847890898  -1.5626679327
H    5.9001222750  -0.4499534534   1.2402281199
H    5.6173583737   0.2216602030  -0.3475973290
H    6.0174024555   2.0044585400   1.3647041871
H    4.4104123397   2.1732414575   0.6794453640
H    4.6142644509   1.4588186633   2.2758283678
H   -2.7281019829   2.8526914217  -1.2428311616
H   -3.9364433510   2.2847740633   1.0111481956
*