! 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   -1.8603654729  -1.0933025896   0.9733061835
O   -0.2595683332  -1.0006425503   0.6622598969
O   -2.2030743853  -0.1456368252   2.0023532882
O   -1.9876191725  -2.5112555380   1.2133035464
N    1.8312136828   2.3776900685  -0.0283384816
N   -0.2396374509   1.2671286807   0.2615902490
N   -2.5528971361  -0.6674695968  -0.4281253698
N   -0.1332714277   3.5353528138  -0.1176437505
C    2.5133315351  -1.2860815675   0.5876846737
C    2.6086329371  -2.0931564994  -0.7088051659
C    1.8120480212   0.0288134458   0.4112137937
C    3.3202702500  -3.4262066563  -0.5194032299
C    2.4747235523   1.2324375406   0.1507697077
C    0.4282907286   0.1577895404   0.4400390244
C    3.4185321365  -4.2297171088  -1.8068616178
C    0.4982731710   2.3588697575   0.0390689411
C    3.9673884891   1.2851833874   0.0686517691
C   -1.5635679816   3.6928232365  -0.2410923245
C   -2.6205303496  -1.6829757868  -1.4705366233
C   -3.6140971613   0.3284366092  -0.4037360079
C   -2.0998869979   3.3423380450  -1.6198303643
H    2.0051223055  -1.8841533953   1.3479122646
H    3.5191453986  -1.1133519703   0.9771838303
H    3.1328835126  -1.5028422662  -1.4678141488
H    1.6029409504  -2.2691594700  -1.1033004825
H    4.3244242202  -3.2489949449  -0.1214397649
H    2.7928723441  -4.0135833793   0.2386133255
H    3.9280107580  -5.1812224497  -1.6468547023
H    2.4297832066  -4.4524976990  -2.2131720741
H    3.9734959256  -3.6862497583  -2.5743599821
H    4.2966920151   2.2791347324  -0.2259406157
H    4.3563674715   0.5654608894  -0.6530060556
H    4.4232582707   1.0490281902   1.0322608690
H    0.4512625819   4.3123186386  -0.3790484944
H   -2.0543471954   3.0914476236   0.5242714053
H   -1.7902318286   4.7336161420  -0.0093478334
H   -1.6963348044  -2.2544968280  -1.5281274302
H   -2.7415839287  -1.1725762583  -2.4238574591
H   -3.4562945945  -2.3718972479  -1.3323407745
H   -3.3107373167   1.2093052496   0.1529536892
H   -3.7998778055   0.6311617685  -1.4317375438
H   -4.5475472315  -0.0603987983   0.0104944251
H   -1.6529684007   3.9759360233  -2.3876597817
H   -3.1804545564   3.4891813892  -1.6571145215
H   -1.8925729551   2.3029628572  -1.8747104135
*