! 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    1.8750813990   1.7884238467  -0.6107727178
O    2.8692697754   0.5281114475  -0.4544608998
O    1.4812938668  -1.6837512483  -0.0650048362
O    2.1743905581   2.5833543246   0.5480780751
O    1.9753923471   2.3049141526  -1.9460073905
O   -1.4950234261   1.5371205761   3.5833225027
O   -5.2536109816  -0.5858552922   1.8803119544
O   -0.0606369694   0.2828686350  -2.4018198588
N    0.3690412935   1.1851738049  -0.3449204438
N   -1.6265064854   0.0978827450  -0.7912732810
N   -1.5324463149   0.8300267566   1.4119810960
N   -3.4431036469  -0.2380951549   0.5361146194
C    2.9036518455  -0.4544131944  -1.4367661743
C    2.1842876041  -1.6304783587  -1.2043189443
C    3.6749798130  -0.2810844529  -2.5656067434
C    2.2507345476  -2.6379507493  -2.1605807705
C    3.7379101473  -1.2962856999  -3.5110814254
C    3.0228788944  -2.4636429590  -3.3028221903
C    0.7250707467  -2.8535943264   0.2270858407
C   -0.4004739143   0.5103860955  -1.2668049658
C   -2.2201640500   0.2474935504   0.4432129426
C    0.1742358097  -2.7139646036   1.6238250976
C   -2.1377779344   0.9546860810   2.5902645130
C   -4.0318131725  -0.1163822439   1.7178835306
C   -3.4220492149   0.4884802420   2.8116126556
C   -0.1730256091   2.0229231773   3.3622611414
C   -5.8967610013  -1.2319839117   0.7851841897
H    4.2322333430   0.6364431856  -2.7021002016
H    1.7058732988  -3.5627285771  -2.0301230264
H    4.3416136625  -1.1700964929  -4.3991563205
H    3.0624542387  -3.2604612083  -4.0338714131
H    1.3591808448  -3.7432910888   0.1636303965
H   -0.0830504434  -2.9684696357  -0.5029567321
H   -0.0102271911   1.2464059414   0.6150310671
H   -2.1960910427  -0.3745379321  -1.4814573886
H   -0.4215576978  -1.8084604435   1.7382247449
H   -0.4684082404  -3.5657725905   1.8455968865
H    0.9712383062  -2.6919834114   2.3672454105
H   -3.9147873689   0.5844197254   3.7681197040
H    0.5138488600   1.2178676376   3.0973186245
H   -0.1517946919   2.8000225124   2.5975150558
H    0.1438420065   2.4536282804   4.3082911135
H   -6.8769030853  -1.5241123031   1.1529827322
H   -6.0179878961  -0.5620079461  -0.0659383162
H   -5.3534305617  -2.1222234713   0.4676259065
*