! 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    1.8250283722  -2.4483780822   0.7159082706
O    2.1790566669  -3.7382753887   0.1659339636
O    1.8732782679  -2.2303931677   2.1497838300
O    0.1749080900   1.8783275510  -1.7434693098
O    1.0856253857  -0.1155921370  -2.0863025105
O    0.0503655170  -3.1253381096  -1.7042391413
O   -1.3740072056   1.4396568588   2.3376201211
O   -4.1864151070   2.0800613826  -1.2999284879
N    0.2582533260  -2.0605817614   0.3119132765
N   -1.5037605464  -1.5988241428  -1.1212900517
N   -1.4566311941  -0.1057131263   0.6593191909
N   -2.8793026002   0.2137365224  -1.1920847600
C    2.8359925958  -1.1943579748  -0.0938720236
C    2.5548288005   0.1763461528   0.4482920899
C    1.6652088634   1.1136538162  -0.1102865661
C    3.2214085069   0.5132641719   1.6247052085
C    1.4664896875   2.3346036628   0.5405645805
C    3.0207874072   1.7287825569   2.2548231679
C    2.1283916749   2.6403069703   1.7153513830
C    0.9615029900   0.8723324671  -1.4014001825
C   -0.3462704719  -2.3213441100  -0.8957536190
C   -1.9664272259  -0.4539241206  -0.5105966243
C   -1.8698228961   1.0454101318   1.1806127329
C   -3.2869833459   1.3566839483  -0.6594548092
C   -2.8037015402   1.8479513702   0.5484580989
C   -0.4602572242   1.8193208858  -3.0206795549
C   -0.4760337293   0.5807149917   3.0348460821
C   -4.6856032208   1.6107492966  -2.5486179291
H    2.6931949457  -1.3085964666  -1.1640846696
H    3.8593240159  -1.4962366372   0.1422308757
H    3.9217271531  -0.1916671043   2.0530187059
H   -0.1973713217  -1.3448998089   0.8974952838
H    0.7855191678   3.0640524496   0.1278248513
H    3.5566029808   1.9577720898   3.1663050592
H    1.9522160065   3.5913156593   2.1994634519
H   -1.9493986822  -1.8136716061  -2.0037780144
H   -3.1372653535   2.7862330694   0.9666878374
H    0.2767590429   1.8338407292  -3.8241097079
H   -1.0886121833   0.9365183738  -3.1272532066
H   -1.0739692947   2.7133259203  -3.0854901626
H   -0.9606254349  -0.3531484753   3.3231750104
H    0.4204834186   0.3630061566   2.4555137693
H   -0.1870496102   1.1215938379   3.9318154940
H   -5.3977254158   2.3619262401  -2.8798020086
H   -3.8931838872   1.5164595081  -3.2918642345
H   -5.1951871249   0.6525531338  -2.4473850960
*