! 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    2.2857466689  -0.9322612612  -1.4972171859
O    3.3431782856   0.4249216671   1.1241627090
O   -0.2588868728   0.6355071794  -1.8004938962
N   -0.8633930011  -0.0587834930   0.2839813138
C    3.6847183655  -1.4014811867  -0.4599781464
C    4.2542644637  -0.1768014420   0.2163102347
C    1.4586944195   0.0680436379  -0.2936965388
C    2.0477418737   0.5946956786   0.7939486178
C    0.0361526174   0.2712168711  -0.6756592576
C    1.3741948135   1.4601622122   1.8106787235
C   -2.2602294123   0.0147301794   0.2563408777
C   -3.0006887286   0.5919451868  -0.7758440000
C   -2.9323596740  -0.5253199890   1.3557519701
C   -4.3865551788   0.6174320673  -0.6909445292
C   -4.3136089057  -0.4928048721   1.4248732079
C   -5.0535426554   0.0795597805   0.3987945651
H    4.4391662531  -1.8418756130  -1.1113525652
H    3.3862027741  -2.1550456101   0.2703522307
H    5.1244179413  -0.4459536116   0.8153888229
H    4.5701574989   0.5555404806  -0.5306749002
H    1.9792050048   2.3513833210   1.9854743576
H    1.2792995176   0.9422163324   2.7677796023
H    0.3871784353   1.7921178905   1.5031842832
H   -0.4787095083  -0.4699898663   1.1209580231
H   -2.5174117507   1.0194206109  -1.6387639633
H   -2.3665872041  -0.9752506671   2.1636167186
H   -4.9482003274   1.0690078109  -1.4986379322
H   -4.8107024766  -0.9186227125   2.2867265711
H   -6.1338889367   0.1058536482   0.4497801080
*