! 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   -2.2494325533   0.5762181656   1.5618680703
O    4.6499973471  -0.3653786971  -0.4122518086
O   -2.9656798369   1.7895084737   1.2234110207
O   -2.2573111606   0.0872750011   2.9212802196
O    1.1812812054   2.5671856358   0.0088669803
O    0.1118704156  -1.2025161204   1.5210604233
O   -1.9786841159   1.3792879827  -1.4769355251
O   -4.1461450713   1.3362325504  -2.0235388416
N    3.1389101212   1.3656715888  -0.3525331354
N    1.5040723086   0.3216786352   0.5798533317
N   -0.6679190742   0.8915554924   1.1145801390
N    2.5200946253  -0.5985479772   0.4748498969
C   -2.7883969877  -0.7347030463   0.4937013268
C    3.4646995485   0.0658486328  -0.0848083957
C   -3.2229722524  -0.4798206368  -0.8095903710
C    1.8563586783   1.5563065481   0.0687590438
C    0.2888397652  -0.0836546107   1.1170456558
C    4.9399957638  -1.7500656062  -0.1311089130
C   -2.8775622583  -2.0055172085   1.0421512343
C    6.3444931234  -2.0415360665  -0.6039053310
C    3.9830611012   2.3610290971  -0.9748173666
C   -3.7472969347  -1.5310357375  -1.5494314647
C   -3.3775911152  -3.0475312486   0.2771489512
C   -3.8095514293  -2.8102879542  -1.0165448197
C   -3.1859551704   0.8536638745  -1.4823731369
C    6.7090125356  -3.4928416765  -0.3273627445
C   -1.8248120104   2.6778116397  -2.0558115350
H   -0.4673703572   1.8129953673   0.7225284221
H    4.2106422805  -2.3790177607  -0.6474504783
H    4.8407045215  -1.9236968149   0.9434035010
H   -2.5679366782  -2.1911366791   2.0605249586
H    6.4229313532  -1.8370987269  -1.6744590639
H    7.0491590950  -1.3795705889  -0.0948956910
H    4.8844772450   2.5177751428  -0.3870045189
H    4.2515692694   2.0593985246  -1.9847696989
H    3.4344716375   3.2966652791  -1.0252995499
H   -4.0958893901  -1.3524742612  -2.5579951244
H   -3.4374131527  -4.0396946402   0.7032081440
H   -4.2064752388  -3.6188853537  -1.6149259452
H    7.7230424599  -3.7072203312  -0.6646758394
H    6.6632497479  -3.7232823841   0.7386090817
H    6.0398442784  -4.1824862936  -0.8447532097
H   -0.7797371210   2.9403773044  -1.9249778051
H   -2.4497257981   3.4138279095  -1.5498565284
H   -2.0619235423   2.6657008740  -3.1179762674
*