! 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  -0.7877124964   0.7390678172   1.9409697867
Cl   2.8472545412   3.2124442481   1.0476215606
Cl  -0.3523909230   4.3287229129  -2.0152709518
S    0.3835401511  -2.4769392947  -2.0010372502
N   -1.9108479949  -3.3994076079   1.2205164970
N   -1.2311446406  -1.1998387215  -0.1726892845
N   -3.2393452379  -3.4560108718   1.1133595971
N   -2.6419256285  -2.8543558187   3.1856785711
C   -1.0640988535  -3.5715016922   0.0759049427
C    1.9786911455  -2.3186594201  -1.1142673670
C   -0.7333126525  -2.2678292907  -0.6032512446
C    2.2157109647  -0.9431322787  -0.5775256767
C    2.3402101289   0.1459781759  -1.4392760346
C    2.3021595068  -0.7261845864   0.7902140595
C   -1.0210412898   0.0762788809  -0.6673385616
C    2.5457092042   1.4206858098  -0.9482457097
C    2.5135430190   0.5480532457   1.3010516572
C   -1.5692314086  -3.0218624590   2.4538156800
C   -0.7980761388   1.1012428534   0.2563494960
C   -1.1026991591   0.4188228135  -2.0158584416
C    2.6270347813   1.6102386439   0.4251438836
C   -0.5830192072   2.4069667291  -0.1469264948
C   -0.9151112866   1.7230851211  -2.4360648557
C   -0.6343648863   2.7027110506  -1.4981051449
C   -3.6342337796  -3.1327255975   2.3168742620
H   -1.5624690515  -4.2385456969  -0.6281880311
H   -0.1411656223  -4.0721474643   0.3758799859
H    2.7203935750  -2.5873165232  -1.8688451707
H    2.0363588967  -3.0728654499  -0.3292057656
H    2.2618002409   0.0017369489  -2.5097304012
H    2.2045722586  -1.5570413505   1.4783474989
H    2.6330176385   2.2586656102  -1.6261519358
H    2.5717133624   0.7025898595   2.3694874574
H   -0.5454210331  -2.8933871350   2.7688100027
H   -1.3393646229  -0.3377183467  -2.7495419841
H   -0.3826163173   3.1775442319   0.5838710478
H   -0.9847848383   1.9655505548  -3.4874823270
H   -4.6795586590  -3.0988583786   2.5822951127
*