! 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  -1.3940109672  -0.3623062117   3.1681773200
Cl   3.8770903279   2.5555658602  -2.9231631230
Cl  -3.3323321721   3.7151322280   0.2509017700
S    1.6153525931  -3.1113368661   0.3070040186
N   -2.1681852828  -2.1232875232  -0.3244044795
N    0.2816332698  -0.9124436710   0.7982856367
N   -2.8534670483  -1.3195091883  -1.1414911213
N   -4.0123844274  -1.7078312272   0.7340531524
C   -0.8548315533  -2.5997080500  -0.6619060944
C    2.9093613740  -1.9796219859   0.9013141430
C    0.2432397321  -2.0230091534   0.2085822580
C    3.1748945663  -0.8496127633  -0.0479686622
C    3.6119027228  -1.0953439337  -1.3463895281
C    2.9747741939   0.4672662958   0.3495683588
C   -0.6266833523   0.1206487518   0.6338808929
C    3.8341365180  -0.0553348894  -2.2344376218
C    3.1941401830   1.5212909458  -0.5248304842
C   -2.8719848056  -2.3479229987   0.7903209220
C   -1.4363237743   0.5318059596   1.6919832456
C   -0.6572516231   0.8702561313  -0.5408279679
C    3.6167658646   1.2484174220  -1.8147296706
C   -2.2790601821   1.6240485464   1.5814895077
C   -1.4783869333   1.9758297680  -0.6653836663
C   -2.2895811245   2.3402375911   0.3963931946
C   -3.9510141514  -1.0967494773  -0.4677270827
H   -0.6604294892  -2.3464150144  -1.7043787590
H   -0.8384594382  -3.6894028010  -0.5964323327
H    3.7865319378  -2.6197970724   1.0157599585
H    2.6365290929  -1.6177597620   1.8914591495
H    3.7756669689  -2.1122924946  -1.6821181844
H    2.6320958681   0.6812183804   1.3533387448
H    4.1711637350  -0.2623136274  -3.2411554884
H    3.0246687136   2.5391940415  -0.2009666963
H   -2.5189730352  -2.9748712652   1.5942089611
H   -0.0148867821   0.5867945665  -1.3644186226
H   -2.9114868802   1.9099776261   2.4106390266
H   -1.4829464847   2.5422856020  -1.5863948785
H   -4.7388057303  -0.4695595023  -0.8546931454
*