! 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   -2.6405392570   0.0263328225   1.0584084096
O   -1.3813199656   0.9553525299  -2.3616463211
N   -1.9694664698  -0.1986402253  -0.4787052266
C    1.9289754162  -2.0352714179   0.8827674421
C    0.4470038979  -1.7134726250   0.7045397523
C    2.9001499368  -1.0680610641   0.2072953537
C   -0.0090486205  -1.7104705549  -0.7484297485
C    2.7355323216   0.3845261440   0.6408003200
C   -1.5065304754  -1.5030682227  -0.9251947505
C    3.7912515825   1.3283207965   0.0691211307
C    5.1958280747   1.0908590307   0.6062937862
C   -1.8548847196   0.9428439051  -1.2313413024
C   -2.3790477978   2.0608984541  -0.4616250635
C   -2.8197855566   1.7027087414   0.7545648348
H    2.1211717149  -3.0464270764   0.5097648672
H    2.1500041444  -2.0640006092   1.9543971234
H    0.2247191393  -0.7499882403   1.1715752166
H   -0.1370575513  -2.4544973059   1.2604635249
H    2.8023820229  -1.1313017786  -0.8815459756
H    3.9156412619  -1.4077427547   0.4295026487
H    0.2397401559  -2.6704059874  -1.2113983995
H    0.5225640603  -0.9481923675  -1.3235826301
H    2.7524840643   0.4448323946   1.7354404264
H    1.7488834545   0.7466655576   0.3365874590
H   -2.0668615635  -2.2682748993  -0.3846249924
H   -1.7821991832  -1.6035636678  -1.9753889093
H    3.7968768685   1.2482899979  -1.0227524821
H    3.4991556709   2.3583539810   0.2913302616
H    5.2224603591   1.1789275973   1.6949041040
H    5.5779417007   0.1018060100   0.3487183542
H    5.9007539562   1.8201152773   0.2033990404
H   -2.4016410974   3.0676285168  -0.8511448889
H   -3.2509901662   2.3360844393   1.5163257040
*