! 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
S   -2.6889491117   0.7307757280   1.1675914071
O   -2.4079051768   0.5309906771  -2.5801374883
N   -1.9394236900   0.5466719068  -0.3394300832
C    2.1501047076  -1.0554627801   0.5442610737
C    1.1365409086  -1.7408956986  -0.3668022362
C    3.5528347155  -1.6287094655   0.3806339021
C   -0.3111739773  -1.3112508443  -0.1519790760
C    4.5893051815  -1.0453128277   1.3375914683
C   -0.5401185343   0.1693990167  -0.4223047870
C    4.8086880878   0.4623085641   1.2309079827
C    5.2410174138   0.9277893911  -0.1517364837
C   -2.7761555369   0.6694019987  -1.4202758606
C   -4.1130155764   0.9823303891  -0.9361756936
C   -4.1911150885   1.0355901768   0.4020287026
H    1.8330811143  -1.1603359408   1.5884210905
H    2.1674981038   0.0189989542   0.3388027344
H    1.1947223535  -2.8225646089  -0.2131384539
H    1.4130083886  -1.5703809919  -1.4127994513
H    3.8810869316  -1.4933553358  -0.6550631811
H    3.5121702885  -2.7116963683   0.5364091520
H   -0.6164805841  -1.5512438499   0.8713640158
H   -0.9591789875  -1.8906643514  -0.8144146712
H    5.5448562019  -1.5521878888   1.1673665347
H    4.3003954848  -1.2879398426   2.3654924184
H   -0.2041219460   0.4307874611  -1.4261413369
H    0.0252844083   0.7953694160   0.2700302676
H    3.9024069426   0.9975065788   1.5289407436
H    5.5721742217   0.7501009411   1.9592387839
H    5.4718089679   1.9943224291  -0.1539157488
H    6.1359519353   0.3990029609  -0.4876928126
H    4.4652839988   0.7665233546  -0.9023597298
H   -4.9442426401   1.1440780962  -1.6053558640
H   -5.0615593211   1.2444020999   1.0066573215
*