! 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   -0.4112580222   0.1242723710  -0.7483624892
O    2.0707748062   0.2148611023  -1.4454937653
N   -1.5787837864  -0.2367365857   1.4724636549
N    1.8614421707  -0.1452988730   0.7846875197
N   -0.2598632680  -0.2918691914   1.7529475237
N    3.9481985510  -0.0086619172  -0.1989441715
C   -3.2408893013   0.0855502312  -0.3171154051
C   -1.8383739049  -0.0289153068   0.2285807360
C   -3.9097461043   1.3080910013   0.3193554096
C   -4.0159658664  -1.1823849901   0.0520663245
C   -3.2270522036   0.2479831674  -1.8364490033
C    0.4889932072  -0.1235715045   0.7090311295
C    2.4857751151  -0.3605002416   2.0823211351
C    2.6184859983   0.0329509080  -0.3647659210
C    4.8850185588   0.1517289217  -1.2849047879
H   -3.3732718286   2.2278179865   0.0786870126
H   -4.9318559970   1.4137179653  -0.0500339087
H   -3.9519049064   1.2183717982   1.4050369754
H   -5.0411890867  -1.1173897894  -0.3175540401
H   -3.5597944189  -2.0710726401  -0.3880360043
H   -4.0569317355  -1.3257451168   1.1316606425
H   -2.7037932058   1.1534802252  -2.1516947471
H   -2.7676993047  -0.6059617589  -2.3387975548
H   -4.2494596272   0.3267696928  -2.2087165727
H    3.0800090134  -1.2744440981   2.0839831021
H    1.7150178472  -0.4636372717   2.8367635559
H    3.1128124635   0.4873117899   2.3587338362
H    4.3458017312  -0.1670256312   0.7111341122
H    5.5400693062   1.0040500939  -1.1039379408
H    4.3566284819   0.3194918582  -2.2180646627
H    5.5022841024  -0.7399691920  -1.3957094676
*