! 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   -1.6109090716   0.5962229331   1.2046886818
O   -2.1893574012   0.3087860855  -2.5057039571
N   -1.8357747806  -0.1683037142  -0.2907979114
C    2.2119956394  -1.9605523551  -0.5614092760
C    0.8057628593  -1.4732633162  -0.9035677259
C    2.6659634091  -1.6822720001   0.8723274845
C   -0.2875343909  -2.0932657278  -0.0442857555
C    2.5509528774  -0.2278546631   1.3221010221
C   -1.6875416594  -1.6092900820  -0.3973349999
C    3.3494646907   0.7608675727   0.4814747365
C    3.2470434142   2.1851750151   1.0064225172
C   -2.0305216949   0.6837990496  -1.3510065439
C   -2.0077857960   2.0527618141  -0.8540570959
C   -1.7929639961   2.1325554378   0.4672881437
H    2.9156755615  -1.5037288484  -1.2629370694
H    2.2746077712  -3.0382335683  -0.7431647148
H    0.6011697734  -1.6952794799  -1.9553705586
H    0.7700268358  -0.3826576090  -0.8193845663
H    3.7068615333  -2.0061630314   0.9733005946
H    2.0978626858  -2.3091848504   1.5661254170
H   -0.0958821162  -1.9099430811   1.0174916764
H   -0.2823740613  -3.1808099242  -0.1619815345
H    2.8855686507  -0.1594089551   2.3625234428
H    1.4988621723   0.0779706110   1.3334414164
H   -2.4308742287  -2.0944935435   0.2388465229
H   -1.9347223481  -1.8649910568  -1.4272829344
H    4.3998969428   0.4529040955   0.4573402375
H    3.0046704077   0.7377845720  -0.5563779083
H    2.2113887733   2.5327156921   1.0092297242
H    3.6199021390   2.2615246699   2.0300573609
H    3.8232978110   2.8819484290   0.3955204023
H   -2.1478267358   2.9024394860  -1.5050834896
H   -1.7310050005   3.0229038529   1.0761415034
*