! 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   -1.8625442959   0.4047933599   1.2650026001
O   -1.4121917690   0.6178457926  -2.4687502238
N   -1.7421634499  -0.1482878671  -0.3335003608
C    2.1508214588  -2.1344480050  -0.2593011617
C    0.8245228469  -1.7469634611  -0.9089428391
C    2.3930952959  -1.5182692620   1.1209542114
C   -0.4041307869  -2.2263910946  -0.1441612738
C    2.1954017985  -0.0061832481   1.2002730822
C   -1.7041098237  -1.5762101112  -0.6010372049
C    3.0848640333   0.8049650778   0.2660523757
C    2.8384298228   2.3016352168   0.3859725446
C   -1.5372665854   0.8362949769  -1.2703449410
C   -1.4992030059   2.1229515974  -0.5885383202
C   -1.6502025217   2.0223604075   0.7403287596
H    2.9623640851  -1.8476438658  -0.9337121007
H    2.2124970171  -3.2239760458  -0.1730059773
H    0.7897353657  -2.1522068722  -1.9242125051
H    0.7946970802  -0.6607568735  -1.0281819800
H    3.4124638568  -1.7641466662   1.4352546990
H    1.7403398135  -1.9936539861   1.8588246961
H   -0.2839680390  -2.0573091507   0.9303192384
H   -0.5137910661  -3.3077426808  -0.2622729581
H    2.3788159267   0.3148065801   2.2309000734
H    1.1465066330   0.2426670035   1.0034544100
H   -2.5593019359  -2.0476965682  -0.1141851138
H   -1.8464697888  -1.6964905874  -1.6746109128
H    4.1355016764   0.5848940874   0.4814191819
H    2.9202566009   0.5005612657  -0.7716567091
H    1.8028192427   2.5503792039   0.1416077195
H    3.0298924034   2.6591758481   1.3999842865
H    3.4791384261   2.8714587629  -0.2889550682
H   -1.3534539191   3.0510735217  -1.1204831342
H   -1.6601212691   2.8210223159   1.4679507954
*