! 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   -1.4482384485   1.2190135125  -1.3689437210
O   -3.5410701631  -0.7725451544   1.0403664811
N   -2.0829940940  -0.1535397565  -0.6065769151
C    1.8759816299  -1.9937610261   0.5729888156
C    0.7717240680  -1.3355544475  -0.2471068132
C    3.2588444096  -1.3810514185   0.3711344341
C   -0.5581074397  -2.0670937768  -0.1219621914
C    3.3653954348   0.0894883226   0.7570913878
C   -1.6729677203  -1.4954433870  -0.9857670040
C    4.7809187238   0.6379307889   0.6217981925
C    4.8848562009   2.1094689329   0.9933032062
C   -2.9948911485   0.1070572274   0.3856558889
C   -3.1732186535   1.5478133527   0.4855824145
C   -2.4143948919   2.2347016335  -0.3823600999
H    1.9239474368  -3.0562475730   0.3145567332
H    1.6098732241  -1.9538885868   1.6345496896
H    1.0726417908  -1.3045346742  -1.3009857442
H    0.6514327991  -0.2958748281   0.0685709047
H    3.5585469142  -1.5027282372  -0.6755600770
H    3.9829350913  -1.9543923908   0.9588719034
H   -0.8833372998  -2.0836520246   0.9220304598
H   -0.4289569840  -3.1121171990  -0.4192772378
H    3.0218462703   0.2209280721   1.7896417121
H    2.6938173290   0.6911214659   0.1363230816
H   -2.5576173968  -2.1300508918  -0.9269599006
H   -1.3743885201  -1.4795983209  -2.0356905258
H    5.4594060106   0.0530347068   1.2506855998
H    5.1259639782   0.4967855783  -0.4074018804
H    4.2479515435   2.7263681470   0.3557627919
H    4.5777196247   2.2814964783   2.0270390982
H    5.9063073618   2.4790676442   0.8898348900
H   -3.8551523678   1.9949206598   1.1933269678
H   -2.3572717640   3.3059532784  -0.5098926736
*