! 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   -3.4481911662  -0.3457475654   0.8024481881
O   -2.0486376898   1.2252126236  -2.3205881646
N   -2.3153980453  -0.0171325089  -0.4149792458
C    2.1446996963  -0.1723967621  -0.4109935476
C    1.2923679021  -0.4052665219   0.8333641949
C    3.5993874216  -0.6144338279  -0.2602006068
C   -0.1254496940   0.1506072895   0.7310869742
C    4.3998745859   0.2115482640   0.7426476981
C   -0.9683640742  -0.5499427117  -0.3267694236
C    5.8939119814  -0.1026951878   0.7560661915
C    6.2294278536  -1.5186555855   1.2037189538
C   -2.7461538809   0.8547611096  -1.3846292533
C   -4.1231352733   1.2273735205  -1.0925637260
C   -4.5964867592   0.6651934821   0.0295653232
H    2.1162225589   0.8906450658  -0.6751089082
H    1.7093583117  -0.7058868858  -1.2608497350
H    1.7687807060   0.0603796180   1.6994059408
H    1.2514280236  -1.4777834827   1.0531208135
H    4.0869621565  -0.5451886010  -1.2381914041
H    3.6249965132  -1.6736975481   0.0145946147
H   -0.0891522672   1.2211768880   0.5097089885
H   -0.6151143758   0.0501172812   1.7041820085
H    4.0006507505   0.0738431157   1.7523728225
H    4.2672637914   1.2728344788   0.5074930060
H   -1.0240066864  -1.6226565611  -0.1271880379
H   -0.5331357228  -0.4362930248  -1.3187210948
H    6.3100802251   0.0731424802  -0.2410122911
H    6.3951912676   0.6066176100   1.4205387351
H    5.8369460241  -2.2722318518   0.5194227966
H    7.3091557093  -1.6673075744   1.2589918125
H    5.8198734366  -1.7283728510   2.1944313598
H   -4.6841701268   1.8959946116  -1.7276308042
H   -5.5788916050   0.7811170129   0.4635711577
*