! 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   -2.5784908545   0.2220256321   1.0855050212
O   -1.8655137632   0.1934832100  -2.6127165260
N   -2.0967727344  -0.4083365707  -0.4125433052
C    1.0634850289  -0.0824024045  -0.0903069462
C    0.9044440712  -1.6000593209  -0.1052186804
C    2.4993186593   0.3862074368  -0.3224885472
C   -0.4483974312  -2.1380584480   0.3537816488
C    3.4500083861   0.1264704649   0.8406651308
C   -1.6537611502  -1.7894650661  -0.5107103356
C    4.8540779438   0.6630303331   0.5885969110
C    5.8014093768   0.4254752629   1.7544606728
C   -2.1711917430   0.4747824563  -1.4598736002
C   -2.6509384855   1.7533054726  -0.9549804028
C   -2.8987032041   1.7410900568   0.3633148249
H    0.7021973811   0.3219650069   0.8619806656
H    0.4365568658   0.3578130896  -0.8675657088
H    1.6618373028  -2.0515806024   0.5418780360
H    1.1137930800  -1.9723690744  -1.1135521916
H    2.4856665879   1.4617464235  -0.5259883950
H    2.8930611110  -0.0843469004  -1.2306445195
H   -0.6330383656  -1.8470148831   1.3932509104
H   -0.3950283037  -3.2298942012   0.3659986132
H    3.5118684540  -0.9459095869   1.0525068210
H    3.0433658413   0.5907780586   1.7463996333
H   -2.4913288482  -2.4415693283  -0.2510500223
H   -1.4316614637  -1.9651715697  -1.5636593336
H    5.2635377791   0.1986228118  -0.3141156668
H    4.7987773648   1.7357369045   0.3773530976
H    5.4412418727   0.9086426238   2.6651255745
H    5.9100366661  -0.6395107340   1.9698762256
H    6.7975536660   0.8201309550   1.5476107782
H   -2.7836647819   2.6116851088  -1.5955365481
H   -3.2585215102   2.5543666126   0.9762715658
*