! 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  -0.1795310082  -1.0228313617   0.9795567750
Cl  -4.4077668153  -2.3129103841   1.8256637579
Cl   4.2538415351  -3.2788922826  -1.0494483595
S   -1.1247736220   3.1881911993  -1.0046018336
N    1.9903336216   2.0102105664   0.7620640137
N    0.0507693895   0.8580623791  -1.2679544391
N    1.3210049415   2.0286661988   1.9163697101
N    3.2222000385   0.8633934789   2.1238798303
C    1.4790493175   2.6931081503  -0.3955675546
C   -2.4411963972   2.1497621089  -1.6918667970
C    0.2017594226   2.0585168880  -0.9142432863
C   -2.9085415952   1.0438328491  -0.7908428409
C   -2.9667508254  -0.2593783860  -1.2694739969
C   -3.3244397000   1.2932434333   0.5116486990
C    1.0743165715  -0.0777904129  -1.2077367086
C   -3.4335920771  -1.2957983013  -0.4779613642
C   -3.7862319608   0.2676690925   1.3225823854
C    3.1220699902   1.3126651117   0.8984578244
C    1.0627069239  -1.0578256281  -0.2123050920
C    2.0853402418  -0.1259082661  -2.1640380894
C   -3.8364207322  -1.0218328994   0.8179804749
C    2.0379895769  -2.0375305984  -0.1525944109
C    3.0649633250  -1.1051352455  -2.1251572273
C    3.0353324692  -2.0510663814  -1.1144610749
C    2.0964172360   1.3290334958   2.7028519540
H    2.2394049360   2.6619296292  -1.1761088175
H    1.3228062698   3.7433184768  -0.1485244875
H   -2.1102244565   1.7599430952  -2.6545169653
H   -3.2504206265   2.8556287205  -1.8933060099
H   -2.6331809789  -0.4789860755  -2.2757072227
H   -3.2855269366   2.2977135741   0.9156144491
H   -3.4656725017  -2.3044704176  -0.8669097222
H   -4.1029160058   0.4776404761   2.3354227997
H    3.8220946471   1.1652688220   0.0905695102
H    2.0979721056   0.6083322363  -2.9594519325
H    2.0172255723  -2.7772146194   0.6359250859
H    3.8380364441  -1.1234290600  -2.8809856927
H    1.8428218876   1.1466459207   3.7355765529
*