! 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   -1.7088551898  -1.3322249828   0.4829364899
O   -0.5798356447  -0.7856641752  -0.5759530510
O   -1.4109763415  -0.7437636873   1.7654285899
O   -1.6748572764  -2.7581261983   0.2856019825
N    1.8551035048   2.3338497134   0.2361198301
N   -0.2336550689   1.4586471457  -0.4469463491
N   -3.1375830316  -0.7722425583  -0.0503780164
N    0.1649060396   3.7235225732  -0.4241152021
C    2.0082289145  -1.4352798172   0.4347180192
C    2.4968993090  -2.0858019859  -0.8622159108
C    1.5172474248  -0.0318706563   0.2324282880
C    2.8586016543  -3.5592783704  -0.7063141007
C    2.3076247099   1.1091848828   0.4470652247
C    0.2490038471   0.2606703243  -0.2361165641
C    4.0008153586  -3.8245556232   0.2639811230
C    0.5981199093   2.4721111677  -0.2010772288
C    3.7149339423   0.9887729289   0.9376766254
C   -1.1815789667   4.0725360425  -0.8121277802
C   -3.4540065275   0.6326420700   0.1870953522
C   -3.6061227519  -1.2783976959  -1.3370900635
C   -2.1493956560   4.1705255333   0.3561496701
H    1.2204471171  -2.0553921833   0.8707228305
H    2.8090858580  -1.4318351992   1.1752998067
H    3.3616182582  -1.5324712233  -1.2436836519
H    1.7179339361  -1.9929701802  -1.6235266225
H    1.9710277593  -4.1152846298  -0.3874595972
H    3.1248353389  -3.9569784913  -1.6893857863
H    3.7444834729  -3.5531725410   1.2893374064
H    4.2698810057  -4.8820978223   0.2726580705
H    4.8959840870  -3.2620059277  -0.0116052413
H    4.1954896847   1.9643937561   0.9554638380
H    4.3057810593   0.3255212325   0.3040816253
H    3.7453274313   0.5762424733   1.9480384031
H    0.7957183351   4.4631331846  -0.1625157899
H   -1.1293231893   5.0306285909  -1.3298168985
H   -1.5410655289   3.3450577805  -1.5398363675
H   -2.9741938259   1.2915040716  -0.5380886481
H   -3.1680193342   0.9308036892   1.1911015187
H   -4.5337099228   0.7405757512   0.1042567710
H   -4.6785230187  -1.1014646748  -1.3900996012
H   -3.1286269138  -0.7718265525  -2.1792649651
H   -3.4448991537  -2.3490960658  -1.4224295328
H   -1.8493827033   4.9537519408   1.0539750554
H   -2.2053289578   3.2323200357   0.9081390677
H   -3.1523548710   4.4091474578  -0.0013875118
*