! 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   -1.7516648854   1.4502335601  -0.1603169883
F    0.1578698426  -4.2521561599   1.0623479999
F    1.2288543429  -2.6076252029   0.1732948622
F    0.6372216908  -2.5117999264   2.2371481965
O   -2.5882655311   1.8623591013  -1.2633873050
O   -1.7872317236   2.1492525944   1.1065526743
O   -5.2045748130  -0.5475029596  -1.3239768071
O   -4.8090036456   0.8493835349   0.3835860883
O   -0.4358248010   0.1865816627  -2.4630257276
O    3.0191131806   2.6377828500   2.1562014529
O    6.1018520112   0.7017907780  -0.7255020038
N   -0.9597473054  -0.9665554384   0.4655586388
N   -0.1601034068   1.4746347898  -0.6088739351
N    1.6643132072   0.5890148937  -1.7416126437
N    2.3197860864   1.6345750329   0.2283571940
N    3.8793578382   0.6460977979  -1.2367374478
C   -2.0347355960  -0.3078434591   0.1236368509
C   -3.2795712185  -0.8924582926  -0.0722846673
C   -1.0429098811  -2.2754926202   0.6250047646
C   -3.3484033097  -2.2700886065   0.0722536623
C   -2.2134150653  -2.9829848223   0.4274232520
C   -4.5089006660  -0.0839074771  -0.3121166395
C    0.2547286885  -2.9239369381   1.0268857491
C    0.2996482176   0.7147632963  -1.6602613698
C    2.6576855946   0.9806628558  -0.8694976162
C    3.3076811879   1.9881581290   1.0448742382
C    4.8558924128   1.0072903825  -0.4162729471
C    4.6332355517   1.6980048352   0.7697188481
C   -6.4363691004   0.1148571442  -1.6347893126
C    1.6557228068   2.9318476608   2.4508380377
C    6.3553053385  -0.0190479706  -1.9284618824
H   -4.2833785117  -2.7924296170  -0.0769425896
H   -2.2633470815  -4.0557376870   0.5418799347
H    1.9858352300   0.0613279183  -2.5429334969
H    5.4368368522   1.9857511205   1.4317906276
H   -6.2671913992   1.1625907095  -1.8803206007
H   -6.8372412724  -0.3998106166  -2.5026204099
H   -7.1426046526   0.0404135229  -0.8086256916
H    1.2105350747   3.5818486943   1.6966517261
H    1.6672953948   3.4568615354   3.4022733844
H    1.0608530613   2.0239054753   2.5592069832
H    6.0277328237   0.5345316073  -2.8084623340
H    7.4334928043  -0.1499425503  -1.9695343721
H    5.8753031997  -0.9978042482  -1.9207216962
H    0.5395869329   1.7525048806   0.0966710562
*