! 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   -3.2986254024  -0.8433981769  -0.4369552050
O   -1.9575592707   2.6377275726   0.0720694038
N   -2.2591686955   0.3685729104   0.1297810066
C    2.4230940822  -1.4239676406  -0.1564757786
C    1.3279366933  -0.8140604847   0.7099041922
C    3.6779844484  -1.8216391867   0.6173728311
C    0.0620864721  -0.4939820856  -0.0747692429
C    4.3898370402  -0.6799891329   1.3420193247
C   -1.0423941228   0.0199920291   0.8381225391
C    4.8174794605   0.4865136191   0.4547527435
C    5.7473536733   0.0888570564  -0.6827802694
C   -2.6130523586   1.6469336796  -0.2264126087
C   -3.8569712701   1.5888581685  -0.9805944635
C   -4.3079398148   0.3383651370  -1.1611560071
H    2.6805929866  -0.7292680239  -0.9627845694
H    2.0260385531  -2.3158108929  -0.6517817526
H    1.6907890676   0.1014645807   1.1871018069
H    1.0873930689  -1.5064848795   1.5244501539
H    4.3758346689  -2.3080111910  -0.0705766269
H    3.4117446804  -2.5870357382   1.3537334417
H   -0.2820609125  -1.3906696593  -0.6004975047
H    0.2759952976   0.2567904807  -0.8409817261
H    5.2754934969  -1.0883970353   1.8398324465
H    3.7530523481  -0.2982936240   2.1456443828
H   -0.7184780896   0.9194480445   1.3619404322
H   -1.2819647611  -0.7196954846   1.6053995617
H    3.9368531228   0.9915182850   0.0457586106
H    5.3176125454   1.2308976588   1.0807540303
H    6.6352811461  -0.4265477835  -0.3091389403
H    5.2610769492  -0.5758007396  -1.3989757033
H    6.0878246732   0.9643043619  -1.2382669171
H   -4.3444392295   2.4771737900  -1.3531588677
H   -5.1991250768   0.0249104057  -1.6854992670
*