! 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  -1.4512159450  -0.2434546812   3.4476117850
Cl   3.9380334514   1.5585989684  -3.8267874304
Cl  -3.9770532445   3.4911209228   0.5304057387
S    1.7336706789  -2.7027356720   1.1893817639
N   -1.8609952148  -2.0192199981  -0.1216735733
N    0.3628573250  -0.4745474752   1.0486735887
N   -1.4976726413  -1.8641062636  -1.3958771088
N   -3.5718925871  -1.0867063771  -1.0664974845
C   -0.9506300830  -2.5842517304   0.8335907379
C    3.0141900449  -1.4227171931   1.3125058486
C    0.2900075311  -1.7306890810   1.0112205357
C    3.2392178815  -0.6817450550   0.0275778862
C    3.0577095433   0.6949794976  -0.0357806307
C    3.6458800808  -1.3538977888  -1.1211354115
C   -0.7043649867   0.4015320350   0.9285808082
C    3.2762617108   1.3933305933  -1.2140889142
C    3.8629680214  -0.6740524917  -2.3088745271
C   -3.0983510798  -1.5485249302   0.0626875716
C   -1.5937550518   0.6535272568   1.9742098219
C   -0.8425579214   1.1555736354  -0.2368494685
C    3.6737654701   0.6990766291  -2.3445776624
C   -2.5972758273   1.6026475484   1.8653237187
C   -1.8468832524   2.0949640114  -0.3712383211
C   -2.7194019013   2.3113435193   0.6836347710
C   -2.5530847638  -1.2998973640  -1.9239522688
H   -0.6807985226  -3.5916031577   0.5146555700
H   -1.4627590108  -2.6799158182   1.7918476431
H    3.9093196684  -1.9721669801   1.6111255286
H    2.7607248568  -0.7469053830   2.1285475950
H    2.7353843541   1.2379251357   0.8429936100
H    3.7917793289  -2.4273600124  -1.1016644525
H    3.1285817102   2.4644815006  -1.2449731478
H    4.1748799586  -1.2124228884  -3.1937429300
H   -3.6007849456  -1.5716654864   1.0173873323
H   -0.1485000153   0.9892938503  -1.0497539314
H   -3.2749424249   1.7750264036   2.6902521090
H   -1.9413511830   2.6539832700  -1.2919964402
H   -2.5933541700  -1.0356563490  -2.9692131536
*