! 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   -1.4858216535  -1.4135346274   0.8217647540
O   -0.4112298490  -0.9423819784  -0.3291088994
O   -1.1767525458  -0.6758132922   2.0211660223
O   -1.4001270737  -2.8512317834   0.7851337163
N    1.8874388937   2.3356112666   0.2334779350
N   -0.1392749496   1.3101367203  -0.4198291489
N   -2.9511644174  -0.9726645540   0.2784760492
N    0.1884116955   3.5784279039  -0.6505477893
C    2.2732365026  -1.3884797893   0.6683705509
C    3.1543577873  -1.9212060777  -0.4699493753
C    1.6742595737  -0.0432571927   0.3745844094
C    2.4154913708  -2.2903118594  -1.7523439958
C    2.3896554091   1.1557689523   0.5514346211
C    0.3925495381   0.1535091217  -0.1069557167
C    1.5448625930  -3.5320389597  -1.6316466447
C    0.6472079053   2.3746800698  -0.2677441811
C    3.7607387757   1.1552794352   1.1479281437
C   -1.1649859450   3.8500135686  -1.0735299359
C   -3.3269500229   0.4334698111   0.3818702715
C   -3.4431139205  -1.6410070697  -0.9220899310
C   -2.1192948486   4.1181756070   0.0791890249
H    1.4975146667  -2.1175533018   0.9055706830
H    2.8812534631  -1.3183265764   1.5731545703
H    3.6948865188  -2.7996041278  -0.1040151044
H    3.9193522127  -1.1761524732  -0.7043047623
H    1.8152285636  -1.4435214438  -2.0983623561
H    3.1587169954  -2.4596759112  -2.5364661661
H    0.7519347569  -3.4188644764  -0.8928691346
H    1.0641517719  -3.7676118993  -2.5827218334
H    2.1403303610  -4.4015173691  -1.3443478348
H    4.1563915319   2.1675374316   1.1876141435
H    4.4552717340   0.5384196968   0.5766492464
H    3.7428004622   0.7559418758   2.1639592273
H    0.7806334054   4.3616285266  -0.4266782511
H   -1.1306255553   4.7162849171  -1.7350113943
H   -1.5208209443   3.0134059904  -1.6738497154
H   -2.8958246169   1.0371320849  -0.4183063218
H   -3.0333590261   0.8438648183   1.3431559751
H   -4.4122413533   0.4842262345   0.3182646105
H   -4.5237739838  -1.5157657595  -0.9498113637
H   -3.0205471372  -1.2161381436  -1.8355230830
H   -3.2372295840  -2.7070293606  -0.8925426796
H   -2.1825590140   3.2624469743   0.7520135139
H   -3.1226073150   4.3245374954  -0.2965536641
H   -1.7983390929   4.9823468258   0.6630542167
*