! 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   -2.4490653193   0.7120627871  -0.8902942175
O    4.7561467865  -0.0435608514  -1.1168613786
O   -2.8076681455   0.4859866011  -2.2716795225
O   -3.0576560066   1.7997767105  -0.1502775972
O    1.2341906370   2.5797740706   0.0995975129
O   -0.1406713088  -0.8884094539  -1.8270776700
O   -1.4129316033   0.9402927289   2.0791539493
O   -3.3747567372   0.7060807873   3.1249896430
N    3.2409576448   1.5040344944  -0.3691931853
N    1.4326239891   0.5341068872  -1.0173009076
N   -0.8096275632   1.0286005862  -0.8066577282
N    2.4588889432  -0.2958132743  -1.4034284939
C   -2.6915554754  -0.8013578516   0.0041844393
C    3.5098792833   0.3192087102  -0.9971542082
C   -2.7925013239  -0.8123624553   1.3976067028
C    1.8874650180   1.6641579539  -0.3653903917
C    0.1239911251   0.1437625998  -1.2688797035
C    5.0563400592  -1.3211047609  -1.7256625136
C   -2.9077294401  -1.9525330470  -0.7378876300
C    5.3588274109  -2.3694100936  -0.6788783787
C    4.2037660333   2.4226616697   0.1961404581
C   -3.1196235129  -2.0050325551   2.0281837793
C   -3.2039661504  -3.1402902894  -0.0872151754
C   -3.3102880248  -3.1655913199   1.2926781906
C   -2.5842152237   0.3739305435   2.2814154833
C    4.1970489368  -2.7220909931   0.2371323388
C   -1.1078459416   2.1115166252   2.8413781909
H   -0.5209158696   1.8671783359  -0.3007932017
H    5.9316996322  -1.1350882089  -2.3461552954
H    4.2363386862  -1.6250170079  -2.3774967992
H   -2.8592087990  -1.9328154862  -1.8165663369
H    5.6761819188  -3.2595645376  -1.2287241016
H    6.2229500140  -2.0540843727  -0.0884758863
H    4.8846243271   2.7830409659  -0.5715409979
H    3.6680481989   3.2708805103   0.6119116384
H    4.7692675100   1.9428551153   0.9917683876
H   -3.2135100308  -2.0316217926   3.1055888135
H   -3.3632560396  -4.0393760154  -0.6662052852
H   -3.5499396072  -4.0881481812   1.8035971967
H    4.4716318904  -3.5491676678   0.8928713295
H    3.9103705177  -1.8901871184   0.8818286830
H    3.3153320839  -3.0275291392  -0.3274656470
H   -1.8249110347   2.9083359222   2.6446805938
H   -0.1199802954   2.4273141171   2.5200271976
H   -1.0872326507   1.8948511610   3.9091008593
*