! 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
Cl   1.1645904971  -1.8662107567  -0.9965629890
S   -2.9247781053   1.2404250348   0.4741808545
O    3.0083020016   1.0543596279  -0.2634116042
O   -1.1634680282   3.0637915847  -0.2365481249
O    1.4616681022   0.7457995355   1.3321807294
N   -0.5592376618   0.8577974193  -0.4800461918
C   -1.0431008646  -0.4170986813  -0.2135888766
C    0.7746890809   1.1898539575  -0.9182928229
C   -2.3444709502  -0.3915224781   0.3032730494
C   -1.4000282753   1.8858225372  -0.1352296461
C   -0.4436438715  -1.6634061288  -0.3853184143
C   -3.0449541729  -1.5347647571   0.6347749782
C    1.7756126819   0.9557869509   0.1906117063
C   -1.1381779375  -2.8187743161  -0.0548276711
C   -2.4273505829  -2.7597281977   0.4488686327
C    4.0976186884   0.8805341737   0.6629251108
C    4.4041447947  -0.5775974098   0.9082622840
H    1.0387082845   0.6557440181  -1.8277417697
H    0.7901800791   2.2500848388  -1.1770781056
H   -4.0488802108  -1.4732722717   1.0321856953
H   -0.6586026533  -3.7777957954  -0.1942044992
H   -2.9463974910  -3.6744293044   0.6982660627
H    4.9408943404   1.3765576945   0.1854070571
H    3.8828405834   1.4062898550   1.5940458655
H    4.6216590873  -1.1021274730  -0.0222530113
H    5.2893157730  -0.6473788056   1.5418055458
H    3.5915242750  -1.0924753946   1.4191429017
*