! 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    1.2403437986   0.3180367259  -0.5736078787
O    1.6497241927  -1.1680200316  -0.0941514498
O    4.1450117014  -0.5160126848  -0.6634437258
O    1.8605494397   1.2745677606   0.3046553136
O    1.3918577059   0.4025980832  -2.0008396326
O   -1.8732943152   3.1308829799   2.8448554207
O   -6.0727152487   1.2247756026   2.3239900234
O   -1.0734999216  -1.3092478157  -1.5148885384
N   -0.3394025207   0.3327313436  -0.1205278033
N   -2.5648098002  -0.3032711692  -0.1489318351
N   -2.1853887114   1.4223387066   1.3619848561
N   -4.3185370989   0.4594233552   1.0818544422
C    2.3777781220  -1.9851291196  -0.9491107322
C    3.7038014613  -1.6480724317  -1.2290570467
C    1.7917156001  -3.1271657093  -1.4508679945
C    4.4433633602  -2.5030108680  -2.0384327352
C    2.5431401227  -3.9795954159  -2.2494343092
C    3.8599486208  -3.6598904626  -2.5397157164
C    5.2985298643   0.1375870847  -1.1870356039
C   -1.3015083253  -0.4841243278  -0.6604454547
C   -3.0328009423   0.5703759453   0.8099283056
C    5.0542085373   0.7548450517  -2.5456610889
C   -2.6777423193   2.2552356395   2.2744209937
C   -4.7955027573   1.2891463274   1.9992422176
C   -4.0107626976   2.2370232208   2.6467891753
C   -0.5017092446   3.1665345369   2.4575799091
C   -6.8982345184   0.2547511337   1.6851626141
H    0.7595039232  -3.3483807060  -1.2157298660
H    5.4741016680  -2.2825741433  -2.2817054899
H    2.0954033786  -4.8799771990  -2.6469488034
H    4.4511544341  -4.3154272167  -3.1654532718
H    6.1543532612  -0.5431433083  -1.2030089091
H    5.5255803342   0.9132428229  -0.4568071047
H   -0.6373292801   0.9982433121   0.6118213965
H   -3.2641250277  -0.9210484893  -0.5400540827
H    5.9444065785   1.3052133084  -2.8525350035
H    4.8461388053   0.0125109833  -3.3169017307
H    4.2206554070   1.4564729711  -2.5132535423
H   -4.4118661278   2.9108985295   3.3896548776
H   -0.3869960860   3.3834760219   1.3949644266
H   -0.0562984490   3.9762318697   3.0294696375
H    0.0113938796   2.2372022780   2.7076252678
H   -6.5556461858  -0.7607280644   1.8845443095
H   -7.8891980147   0.3875115172   2.1113584816
H   -6.9474564166   0.4123256900   0.6077130810
*