! 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   -1.9912631500  -0.0723110605   1.7004813527
O    4.6549584667  -0.2887160962  -1.1873766840
O   -2.6512025388   1.1905904666   1.9648597393
O   -1.8451647587  -1.0494929575   2.7546594970
O    1.3019226015   2.3170913273   0.4722468922
O    0.2458477085  -1.7414715888   0.7018825083
O   -2.1219192210   1.8541459805  -0.8057300827
O   -4.3469118764   2.0608582173  -0.8857980372
N    3.1941903315   1.3095960963  -0.4277784540
N    1.6020250354   0.0117738957   0.2147498574
N   -0.4703944913   0.3669640738   1.1605036018
N    2.5842390515  -0.8177552168  -0.2721677354
C   -2.7753445417  -0.8547676936   0.3156844527
C    3.5056582909  -0.0042028918  -0.6421464272
C   -3.3873478278  -0.1005990928  -0.6881748989
C    1.9507280361   1.3460042375   0.1300626221
C    0.4309626741  -0.5528853851   0.7041401393
C    4.9795192946  -1.6809668601  -1.3943837256
C   -2.8621773493  -2.2386110946   0.3258980749
C    5.4010243073  -2.3829100372  -0.1214230986
C    4.0152093162   2.4572553983  -0.7428200576
C   -4.0928890503  -0.7673742850  -1.6801517535
C   -3.5449094050  -2.8875689743  -0.6912632171
C   -4.1588649988  -2.1530050883  -1.6911474440
C   -3.3542271631   1.3906010124  -0.7775963872
C    6.5764499803  -1.7248024374   0.5838768797
C   -1.9537861820   3.2738612839  -0.8521848812
H   -0.2687680685   1.3654814132   1.0909229257
H    5.7991353930  -1.6534758531  -2.1108789625
H    4.1321905809  -2.1826058867  -1.8662514903
H   -2.4129075852  -2.8158914016   1.1204607607
H    4.5524230605  -2.4808606406   0.5581649401
H    5.6698973634  -3.4006357200  -0.4173151658
H    3.4852025438   3.3548629976  -0.4382623516
H    4.9594568351   2.4116592455  -0.2049326275
H    4.2052444581   2.5101131175  -1.8124449731
H   -4.5838737951  -0.2008216199  -2.4602177960
H   -3.6040713900  -3.9670964140  -0.6884773220
H   -4.7009753804  -2.6550642619  -2.4809224714
H    7.4420983219  -1.6374128042  -0.0757225345
H    6.3331345340  -0.7250277599   0.9458290956
H    6.8825126935  -2.3131055544   1.4492895019
H   -2.3959561785   3.6958629364  -1.7541339681
H   -0.8819088854   3.4464232995  -0.8634841196
H   -2.3888212630   3.7514601674   0.0255720115
*