! 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  -4.7830522661  -0.6078451980   1.5033700683
S   -1.8281420039  -1.3301229270  -0.3916895931
O   -1.5040727301  -1.3752602908  -1.8015141220
O   -2.6158589636  -2.3741742036   0.2159368292
O   -1.1319497320  -0.9304651050   2.4576573012
O    3.4314827533  -1.6997865715  -1.7721228500
O    5.6352692096  -1.4733814305   2.3080145511
N   -2.1111301959   1.3833897668  -0.3960740652
N   -1.0014779139   1.5842785513  -1.0935467981
N   -3.9505125556   1.7850384398   0.7830859590
N   -0.3489301703  -1.2139827254   0.3456016240
N    1.1044299849  -1.0244856634   2.1437409560
N    2.2576152746  -1.3401119046   0.1511058944
N    3.3674513973  -1.2349818453   2.2280467475
C   -2.6043753800   0.1658219621  -0.0063991541
C   -0.7075797162   2.8295041996  -1.3429109970
C    0.5256186463   3.0932221061  -2.1449188734
C   -2.9566510941   2.3358689575   0.0988661375
C    0.2031142128   3.5467585561  -3.5705208212
C   -1.5183887653   3.9139378862  -0.9010796297
C   -2.6429184211   3.6764467235  -0.1771939912
C   -3.7339382470   0.4749373923   0.7291898508
C    1.4624013951   3.8522899218  -4.3647848802
C   -0.1977565740  -1.0559187570   1.6983647930
C    2.2900216320  -1.2078071401   1.4663032580
C    3.4185637575  -1.5465577208  -0.4613387078
C    4.5196766614  -1.4324355845   1.6039691641
C    4.6176215432  -1.6071443061   0.2277017651
C    2.1969087568  -1.6698531306  -2.4830881183
C    5.5666432040  -1.2923299121   3.7195858652
H    1.1149097329   3.8650662769  -1.6422920248
H    1.1352635957   2.1883046069  -2.1713116791
H   -0.4341080344   4.4350477643  -3.5420721838
H   -0.3753569649   2.7677844970  -4.0733244819
H   -1.2202265042   4.9256749061  -1.1385825495
H   -3.2831182665   4.4657106656   0.1901559435
H    1.2199985615   4.1636929904  -5.3814387858
H    2.0384534577   4.6562807538  -3.9028554055
H    2.1119865863   2.9779570021  -4.4342882615
H    1.1976533465  -0.9117133844   3.1448496775
H    5.5617485926  -1.7784755410  -0.2680626917
H    1.5218240913  -2.4611352458  -2.1557406098
H    2.4532118933  -1.8389445038  -3.5253311653
H    1.7026149545  -0.7010488542  -2.3968806732
H    4.9595923911  -2.0611909923   4.1972160017
H    5.1727968982  -0.3102922137   3.9810987451
H    6.5906002875  -1.3728843324   4.0750478374
H    0.5017171248  -1.2487318110  -0.2354542312
*