! 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   -1.2683474625   1.0190140414   0.9669272344
O   -2.7276448592  -0.2785616437  -2.2548523269
N   -1.8268928652  -0.1273893693  -0.1512352240
C    2.0938643051  -2.0861442570  -0.7023608374
C    0.6153056644  -1.7657065782  -0.9160279772
C    2.8016489264  -1.2289886643   0.3471587626
C   -0.2476546758  -1.9822127061   0.3198808290
C    2.7610850732   0.2670004814   0.0550355212
C   -1.6947987259  -1.5451703002   0.1403335235
C    3.5514761899   1.1198678301   1.0437371665
C    2.9808836940   1.1157841298   2.4549572042
C   -2.2930521898   0.3978473886  -1.3310241610
C   -2.1792330242   1.8488983668  -1.2683047449
C   -1.6523306405   2.2892292151  -0.1162638557
H    2.6134012254  -1.9735306813  -1.6592263108
H    2.1979084532  -3.1407246975  -0.4272936016
H    0.2327339379  -2.3929743426  -1.7268281345
H    0.5145270410  -0.7353245167  -1.2687508667
H    3.8472411091  -1.5497853478   0.4043881090
H    2.3796848684  -1.4309988881   1.3357649310
H    0.1794883943  -1.4709669719   1.1879062754
H   -0.2605146558  -3.0441061080   0.5817026952
H    1.7246720841   0.6197513753   0.0462693212
H    3.1468763631   0.4402000178  -0.9553987419
H   -2.2789791346  -1.7829295014   1.0319460293
H   -2.1563111195  -2.0722931317  -0.6943792420
H    4.5932640313   0.7842921446   1.0679992381
H    3.5755165179   2.1498329568   0.6765478714
H    3.0255676893   0.1291379941   2.9183315143
H    3.5291775998   1.8000693982   3.1045689081
H    1.9350404553   1.4316395464   2.4576191213
H   -2.4888722190   2.4854988121  -2.0829424985
H   -1.4616601334   3.3113049396   0.1770872040
*