! 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   -1.4477832662   0.8406341000   1.1140711315
O   -2.4159048005  -0.0702687405  -2.4098807887
N   -1.8435186444  -0.1640767167  -0.1921922928
C    2.0615828632  -2.1596382395  -0.7238923402
C    0.6090092124  -1.7674331514  -0.9882165427
C    2.7173768781  -1.4602027502   0.4671497286
C   -0.3333800509  -2.1013828226   0.1604164026
C    2.6697787671   0.0616713065   0.4027737752
C   -1.7580677956  -1.6065798575  -0.0501327956
C    3.3973567771   0.7382880921   1.5577384230
C    3.2846043858   2.2548442548   1.5113494150
C   -2.1320041900   0.4964986824  -1.3624543670
C   -2.0404490736   1.9295427004  -1.1185248290
C   -1.6849268512   2.2309666508   0.1387912286
H    2.6465027735  -1.9471845139  -1.6240589267
H    2.1225175747  -3.2427008042  -0.5763590173
H    0.2625686645  -2.2771095155  -1.8921447104
H    0.5596547309  -0.6988283819  -1.2152553019
H    3.7616735892  -1.7837193291   0.5235322865
H    2.2582125736  -1.7959945818   1.4025315784
H    0.0503705159  -1.7011868186   1.1039994190
H   -0.3809563647  -3.1853961886   0.2980073797
H    1.6294320916   0.4026809558   0.4024583555
H    3.0988893249   0.4015424362  -0.5469279718
H   -2.3970384546  -1.9213695608   0.7771942460
H   -2.1852244075  -2.0301357953  -0.9583244456
H    2.9901088285   0.3725725704   2.5057957498
H    4.4523824389   0.4469618537   1.5489819701
H    3.7094358505   2.6587517330   0.5898531455
H    2.2411180798   2.5751056744   1.5566962114
H    3.8071175980   2.7251479750   2.3459230415
H   -2.2379268426   2.6566992207  -1.8918234378
H   -1.5445760607   3.2108198015   0.5719877091
*