! 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   -2.0400650070   0.7096533411  -1.3371717795
O   -2.6898021389   1.8923687235  -1.8495716709
O   -1.9214695871  -0.4623422495  -2.1734968546
O   -1.0671801070   2.7330193321   0.5404959969
O    3.0810731494  -1.1609601432  -2.1196739586
O    5.5538338880   1.3103523322   0.9337947442
N   -3.8377034015   0.9102877821   0.7546800821
N   -0.4873970168   1.0675376614  -0.8868735004
N   -4.2653004273   0.2772645153   1.8307473301
N   -1.6575912253  -3.0825965624   1.4162275112
N   -0.4590115531  -1.8412984237   0.0555565593
N   -0.5611274840  -3.6734915430   1.0292835836
N    1.1053924277   2.1365511045   0.4218209260
N    0.1666058876  -2.9587647851   0.2245189451
N    2.0721641781   0.4650840277  -0.8723080639
N    3.3264667496   1.7306301121   0.6725433639
C   -2.8191465794   0.2436227691   0.1684646196
C   -2.5779215439  -0.8905075795   0.9286064617
C   -3.5242481390  -0.8043943778   1.9558704344
C   -1.5788613301  -1.9253545066   0.7870743805
C   -4.4859628447   2.1529887001   0.3800990884
C   -0.2112920635   2.0277043949   0.0499154236
C    2.2113173032   1.4027922598   0.0473383954
C   -0.1577077398  -4.9859030719   1.4827043216
C    3.1630944282  -0.2211075057  -1.1977258686
C    4.4054786541   1.0356994026   0.3427534024
C    4.3922171801   0.0198580606  -0.6061178179
C    1.8350550916  -1.3782397350  -2.7793059410
C    5.5966872548   2.3540733170   1.9022475864
H   -3.6764649095  -1.4868913553   2.7772375307
H    0.2660137192   0.4178272255  -1.1539201470
H   -5.1739350982   2.3976104349   1.1823208238
H   -5.0454342388   2.0387383258  -0.5445760014
H   -3.7595799876   2.9521346641   0.2771461687
H    0.6323274587  -4.8951376800   2.2245120678
H    0.1982439916  -5.5649564561   0.6358906863
H   -1.0191151237  -5.4749901514   1.9236284053
H    5.2791500701  -0.5375550894  -0.8697479388
H    1.0634951633  -1.7110107312  -2.0857100477
H    2.0218243212  -2.1657165469  -3.5048057685
H    1.4979314067  -0.4850495065  -3.3067228226
H    6.6248480458   2.3858718975   2.2534091417
H    4.9362335119   2.1522200443   2.7457494317
H    5.3370315216   3.3194216187   1.4670285173
H    1.2820949167   2.8429225650   1.1242188247
*