! 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   -2.6345849916  -0.1402251843  -1.6754710591
O   -2.5067494634   0.9314048360   1.9341793271
N   -2.3341497380  -0.2691128951  -0.0111191307
C    2.0916224035  -0.5371399097  -0.0635842697
C    0.6658874061  -0.4017744131   0.4595103305
C    2.9883251411   0.6195958922   0.3626343916
C   -0.2190877284  -1.5725515575   0.0554684854
C    4.3685754093   0.6179889483  -0.2911778399
C   -1.6654346965  -1.4463525061   0.5140284112
C    5.2305950744  -0.6116244705  -0.0129082287
C    5.5447001867  -0.8264199431   1.4606429498
C   -2.6726559154   0.8394776769   0.7243663184
C   -3.2429454630   1.8338578173  -0.1748360093
C   -3.2712917594   1.4354121862  -1.4552436127
H    2.0682101944  -0.5934370309  -1.1578449451
H    2.5145227028  -1.4866104000   0.2802853681
H    0.2401114548   0.5347452775   0.0850706073
H    0.6789345995  -0.3166155090   1.5510379861
H    3.0865234464   0.6208987740   1.4528778728
H    2.4930809661   1.5627144692   0.1097055264
H    0.1731139488  -2.4991959275   0.4836300927
H   -0.1863019135  -1.7076595905  -1.0307292474
H    4.9126446142   1.5096586320   0.0371641247
H    4.2448107802   0.7230673147  -1.3739537700
H   -1.7194875490  -1.3706477472   1.5997562406
H   -2.2335789466  -2.3337027665   0.2273476186
H    4.7510879680  -1.5072413605  -0.4182732011
H    6.1690873788  -0.5040457336  -0.5642338380
H    6.2320551939  -1.6626756830   1.5982444417
H    6.0134753525   0.0572167180   1.8993280599
H    4.6501797626  -1.0469760375   2.0451356338
H   -3.5952292264   2.7917212421   0.1759681494
H   -3.6399235640   1.9836701416  -2.3097702863
*