! 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    1.8019099139  -0.9166564956  -1.4803697635
O    2.2743555557  -2.1769516428  -1.9993170784
O    1.8237916820   0.2581784075  -2.3192523628
O    2.0697254331   2.7081308094   1.4607024684
O    0.7110717490   1.7276977989  -0.0210064751
O    0.6246427985  -2.7778545522   0.4497044558
O   -2.9882030521   1.7158170761  -2.0464538875
O   -5.6906775317  -0.3837446850   1.0869809750
N    3.6332678354  -1.3549748640   0.5424499481
N    0.2314967325  -1.0641257766  -0.9847150731
N    4.1736728027  -0.7999121357   1.6166632359
N   -1.4458269804  -1.8788439173   0.3958716849
N   -2.1922495396  -0.0628086736  -0.8520114924
N   -3.5671020612  -1.1398229444   0.7327178540
C    2.6829399281  -0.5660193315   0.0088147576
C    2.6119406829   0.5766073666   0.7937732647
C    3.5768494105   0.3607449233   1.7838064764
C    4.1157270830  -2.6609668200   0.1315316030
C    1.6935239520   1.7116372790   0.6791233524
C   -0.1413334565  -1.9649862884  -0.0215264567
C    1.2422934102   3.8840798249   1.4950717805
C   -2.4397425509  -0.9803984703   0.0661014462
C    1.8955635698   4.8754623772   2.4228993991
C   -3.1774660525   0.7855655030  -1.1309412667
C   -4.5389622082  -0.2841648888   0.4495921192
C   -4.4066420337   0.7265222572  -0.4952251761
C   -1.7339383777   1.7828878510  -2.7219768022
C   -5.8509795153  -1.4101284359   2.0619181292
H    3.8451043308   1.0002913430   2.6096760127
H   -0.4396983034  -0.3240264441  -1.2364360258
H    4.8132751374  -2.9868097865   0.8955359843
H    4.6344539246  -2.6046081980  -0.8216159764
H    3.2979881500  -3.3711786271   0.0670973656
H    0.2434377866   3.6169737908   1.8463777838
H    1.1482325461   4.2949449205   0.4879683045
H    2.8869187877   5.1633510750   2.0719197649
H    1.2840293085   5.7767340638   2.4671008488
H    1.9838942464   4.4835798003   3.4365722419
H   -5.2063487964   1.4170172719  -0.7202235836
H   -0.9198266268   2.0118337643  -2.0350674389
H   -1.5167255349   0.8614976721  -3.2636919250
H   -1.8302435795   2.5953448369  -3.4374664545
H   -6.8583729182  -1.2890523413   2.4516425347
H   -5.7538416319  -2.4032127175   1.6227830969
H   -5.1360976993  -1.3076052062   2.8784813276
H   -1.7002609899  -2.5494132483   1.1096215856
*