! 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   -2.2298356991   0.2034971590   1.0784513085
O   -0.9511503334   0.5851061703  -2.4436191865
N   -1.7822109719  -0.2710787615  -0.4855177036
C    1.1382229153  -1.1817890641   0.3884742175
C    0.5310583473  -2.4657534851  -0.1678186562
C    2.6623851831  -1.1992598577   0.3920135463
C   -0.9824691417  -2.6051863067  -0.0213928753
C    3.2891428290   0.0735056512   0.9569965280
C   -1.8417458930  -1.6720536711  -0.8661046051
C    3.0010287792   1.3320841301   0.1451064332
C    3.7086377747   2.5616147662   0.6942372720
C   -1.3203581448   0.7443327098  -1.2866089095
C   -1.3468757985   1.9843179322  -0.5234886005
C   -1.8006068499   1.8240740110   0.7288433120
H    0.7790700033  -1.0171716017   1.4103877982
H    0.7973861393  -0.3281165341  -0.1968572723
H    0.9879352768  -3.3177059315   0.3461123919
H    0.8030714919  -2.5720606011  -1.2232273726
H    3.0281140239  -1.3619685810  -0.6279499121
H    3.0098617924  -2.0565623511   0.9777537816
H   -1.2633156226  -2.5244709022   1.0339955712
H   -1.2666804699  -3.6177580651  -0.3194890375
H    4.3736172706  -0.0638369348   1.0201395026
H    2.9437845994   0.2199791843   1.9867509125
H   -2.8828521720  -2.0006672167  -0.8272541609
H   -1.5360421747  -1.7163435542  -1.9112506248
H    3.3039584785   1.1694643553  -0.8943145180
H    1.9250245460   1.5256989533   0.1195570894
H    3.4007966084   2.7717648328   1.7206735042
H    4.7927406412   2.4315854565   0.6972002912
H    3.4868699571   3.4488037382   0.0988880728
H   -1.0228986848   2.9247548429  -0.9425240550
H   -1.9186680357   2.5798881763   1.4915454613
*