! 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   -1.8311253630   0.4855940073   1.2518322048
O   -1.5904847478   0.4907798544  -2.5059909315
N   -1.7919334594  -0.1558567438  -0.3161185526
C    2.1699350875  -2.0845430917  -0.3943380133
C    0.8022615025  -1.6418676037  -0.9069949730
C    2.5154926343  -1.6039299642   1.0173115977
C   -0.3688406622  -2.1752198288  -0.0921735751
C    2.3216431892  -0.1088608129   1.2601727094
C   -1.7148745839  -1.5945401584  -0.5063711031
C    3.1239263986   0.8003390907   0.3374410192
C    2.8707000444   2.2746564318   0.6152634249
C   -1.6606056154   0.7763513263  -1.3174316353
C   -1.6244098587   2.1013611289  -0.7139069905
C   -1.6983461804   2.0749045806   0.6251303678
H    2.9308685598  -1.7320487554  -1.0962332608
H    2.2342479546  -3.1770644978  -0.4182578010
H    0.6881033022  -1.9644601588  -1.9458810649
H    0.7709092042  -0.5490536953  -0.9329271114
H    3.5558036118  -1.8715909549   1.2283142588
H    1.9190732589  -2.1544771642   1.7508104733
H   -0.2137547093  -1.9903395429   0.9753174101
H   -0.4315351949  -3.2618215025  -0.1994912320
H    2.5931020056   0.1121130492   2.2976541521
H    1.2589067717   0.1460224307   1.1793431420
H   -2.5247319610  -2.0676488870   0.0520894742
H   -1.9099455217  -1.7779433935  -1.5626855434
H    4.1909908425   0.5812801305   0.4467817944
H    2.8792514392   0.5910163678  -0.7078989658
H    3.1363581570   2.5412059767   1.6404918506
H    3.4506014930   2.9156698242  -0.0507106840
H    1.8165881175   2.5268099136   0.4747518196
H   -1.5376224079   3.0000608651  -1.3056468747
H   -1.6928034638   2.9140058213   1.3056320800
*