! 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
Cl   0.6677503058   1.1207916384  -2.3133494755
S    1.4532619448   1.4374084078   1.0015344577
O    2.1623840960   1.3354517647   2.2574307940
O    1.0935284323   2.7342294620   0.4711935234
O    0.8906605628  -1.3731761884   1.6227529990
O   -5.5712484811  -1.9149573639  -0.3782517901
O   -3.7213877188   2.3423306287  -0.4269699618
N    3.4175821659  -0.2777847721  -0.0179896159
N    2.8015290173  -0.4348287114  -2.1684430971
N   -0.0029010763   0.6426665089   1.0941807950
N   -1.3036280185  -1.2781237914   1.0838897074
N   -3.4379727640  -1.5966027641   0.3663223482
N   -2.5033652239   0.5670872504   0.3339561809
C    2.3218998541   0.5454004349  -0.1990756004
C    3.6740124068  -0.8440443280  -1.2486336388
C    1.9922659936   0.3927018347  -1.5326131254
C    4.1733439813  -0.5648155727   1.0788398685
C    4.7498360206  -1.7314554443  -1.3889477319
C    5.2162949727  -1.4252605615   0.9495984173
C    5.5143501469  -2.0175715511  -0.2952016290
C   -0.0706794349  -0.7105126036   1.2971513868
C   -2.4629774615  -0.7326265482   0.5729753662
C   -4.5604360526  -1.1018966275  -0.1364419863
C   -3.6348772683   1.0512176017  -0.1690833916
C   -4.7297739273   0.2462216259  -0.4325544775
C   -5.4152830111  -3.3066527880  -0.1134046334
C   -2.5955207494   3.1772438455  -0.1684527064
H    3.9130694367  -0.0889648359   2.0081876189
H    4.9400963825  -2.1646887209  -2.3604440189
H   -0.8525540397   1.1180495638   0.7546877503
H    5.8117598845  -1.6467040256   1.8228759836
H    6.3487059995  -2.6997962055  -0.3782842065
H   -1.3362226013  -2.2766137225   1.2445554395
H   -5.6488346913   0.6378979741  -0.8434127404
H   -6.3563308881  -3.7666372709  -0.4034302337
H   -5.2328565047  -3.4988326697   0.9439649196
H   -4.6074305979  -3.7415236875  -0.7021817213
H   -1.7381599874   2.9012672905  -0.7839375853
H   -2.3155556098   3.1660177809   0.8854559287
H   -2.9071481126   4.1827691224  -0.4382450029
*