! 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   -1.7027553564   0.1656949209  -1.8402711465
O   -0.7367595958   1.2771370122   0.6582700451
O   -2.5298279298  -0.5761571168  -2.7680487851
O   -0.9913813251   1.3367473804  -2.3124287157
O   -1.5884423305   4.0194693541   0.3601102218
O   -1.8716002936  -2.4684830569  -0.5102137127
O    4.4044148589  -3.1253051848   1.9549215864
O    3.6352986789   0.4251332252  -0.6822483353
N   -0.4900207881  -0.8331185974  -1.2674884881
N    0.2971254955  -2.5458241061   0.0997250609
N    1.9794574474  -1.0012598466  -0.3196183183
N    2.3340357610  -2.8827725289   1.0480476290
N    4.0887188288  -1.3568736928   0.6581754751
C   -2.6738486663   0.5492545684  -0.4200980791
C   -2.0716814676   1.1587863409   0.6846566744
C   -4.0379084260   0.2840053567  -0.4496450157
C   -2.8731660407   1.5047013752   1.7691969675
C   -0.0918765836   2.4042956161   1.2410591589
C   -4.8240721946   0.6457216403   0.6273773834
C   -4.2329172419   1.2527430964   1.7298371219
C   -0.2406608374   3.6256575017   0.3695216778
C   -0.7699841422  -1.9712460499  -0.5687845882
C    1.5806190141  -2.1125736211   0.2705348067
C   -1.9825799461   4.6812948081  -0.8149443900
C    3.5699004633  -2.4517498270   1.2038118754
C    3.2491873165  -0.6749511712  -0.0882723804
C    3.9458454238  -4.3102471637   2.6053222368
C    4.9867524934   0.8551071694  -0.5202856840
H   -4.4822251867  -0.1967527510  -1.3100978246
H   -2.4433204983   1.9630777328   2.6491171478
H    0.4500935927  -0.4284223026  -1.1734080193
H    0.9617858593   2.1336057485   1.3080381555
H   -0.4436816277   2.5918267249   2.2588537017
H   -5.8870200568   0.4491794835   0.6121869692
H   -4.8407259835   1.5287751810   2.5816384850
H    0.4078172058   4.4196849129   0.7656974745
H    0.1175616406   3.3919787752  -0.6401697986
H    0.0662464520  -3.4025322213   0.5865350170
H   -1.4319337489   5.6156960901  -0.9771223862
H   -1.8546842808   4.0491602768  -1.7006033107
H   -3.0409752454   4.9245596357  -0.7195920231
H    4.7989356700  -4.6843846944   3.1643591995
H    3.6265724911  -5.0641062018   1.8864045266
H    3.1287478847  -4.0966067934   3.2937119679
H    5.0735612650   1.7676926661  -1.1032315359
H    5.6894933076   0.1148089091  -0.9013863562
H    5.2162794298   1.0689480736   0.5231001548
*