! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.7821687166  -0.5938625418   1.6571919253
S   -1.9004980859  -1.3362671982  -0.3418445831
O   -1.6469201636  -1.4855336960  -1.7581640588
O   -2.6041993005  -2.3638474632   0.3865631260
O   -1.0826928195  -0.7243989063   2.4361013809
O    3.2717417684  -1.8653309810  -1.9280222176
O    5.6541599963  -1.4877357520   2.0382791971
N   -2.3476515001   1.3451699642  -0.5849813283
N   -1.2984652089   1.5371511245  -1.3721527152
N   -4.1498658096   1.7559657517   0.6476306057
N   -0.3948750612  -1.0827960229   0.3030270966
N    1.1362883885  -0.8902985084   2.0360130192
N    2.1921276355  -1.3582023681   0.0186808772
N    3.3937540896  -1.1729360809   2.0386489595
C   -2.7364926300   0.1482636729  -0.0421059532
C   -1.1118942460   2.7613775462  -1.7787418635
C    0.0778786195   3.0196937292  -2.6460815118
C   -3.2312992597   2.2905239915  -0.1462434224
C    1.1772973648   3.7850216201  -1.9058065869
C   -1.9736204380   3.8337384564  -1.4096263951
C   -3.0341839372   3.6075726037  -0.5916546281
C   -3.8476439129   0.4634906079   0.7184206050
C    2.3667532428   4.0806455096  -2.8046343985
C   -0.1832774581  -0.8949914880   1.6442738184
C    2.2861812575  -1.1533814881   1.3215310830
C    3.3192654778  -1.6382346596  -0.6286224035
C    4.5113538433  -1.4463633172   1.3798939691
C    4.5439760257  -1.7016853984   0.0130120835
C    2.0111366513  -1.8204205936  -2.5910885715
C    5.6553624249  -1.2134118298   3.4368515140
H    0.4671455543   2.0678501962  -3.0113225698
H   -0.2406276025   3.5942789013  -3.5204364261
H    1.5005957995   3.2022378794  -1.0394656640
H    0.7760653467   4.7235013044  -1.5134620946
H   -1.7742106406   4.8256814534  -1.7908183091
H   -3.7155958264   4.3876483953  -0.2836136577
H    3.1427430908   4.6224171375  -2.2627549466
H    2.8144431135   3.1629321611  -3.1903799970
H    2.0759280316   4.6920159364  -3.6609374079
H    1.2754638359  -0.7378737020   3.0264752551
H    5.4599695164  -1.9333566791  -0.5107748052
H    1.3135851892  -2.5548388487  -2.1872922431
H    2.2157479063  -2.0676939223  -3.6293017738
H    1.5678843854  -0.8243678519  -2.5487497545
H    5.0277495489  -1.9132345546   3.9883436066
H    5.3277418901  -0.1949480729   3.6461636625
H    6.6875729540  -1.3298260711   3.7568852857
H    0.4292123924  -1.2089211878  -0.3019852979
*