! 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   -3.0070867868  -0.1624867388   1.0098914570
O   -1.9008160086   0.9474781669  -2.4157835116
N   -2.3395547802  -0.2995458692  -0.5428113793
C    1.8941108312  -1.1641749899   0.5048141135
C    0.6307437057  -0.7959065969  -0.2641869450
C    2.9740903095  -0.0917720824   0.4252106485
C   -0.4466802703  -1.8670319667  -0.1703804634
C    4.2317847057  -0.4528102249   1.2075223522
C   -1.7113185655  -1.5426364189  -0.9534666261
C    5.3010950233   0.6369110529   1.2159815199
C    5.8895098065   0.9435869515  -0.1541361970
C   -2.3579262509   0.8562907052  -1.2833660288
C   -3.0010582589   1.8994853324  -0.4956348775
C   -3.3786354880   1.4856239358   0.7230748876
H    2.2920552851  -2.1104659639   0.1223308789
H    1.6384909029  -1.3447805852   1.5547349223
H    0.8782898270  -0.6211500668  -1.3163014529
H    0.2451663505   0.1539629354   0.1204480110
H    2.5721045929   0.8542267154   0.8054221526
H    3.2224129427   0.0843358904  -0.6259656384
H   -0.6961463426  -2.0551348159   0.8790845548
H   -0.0639625832  -2.8144265324  -0.5604261397
H    4.6603048073  -1.3765816088   0.8029119232
H    3.9523269385  -0.6782141522   2.2419561155
H   -2.4359901301  -2.3543330321  -0.8608913275
H   -1.4873576799  -1.4353835401  -2.0144446920
H    4.8808096259   1.5520953936   1.6452233114
H    6.1082618274   0.3321490266   1.8880506465
H    5.1444432737   1.3442747875  -0.8428152130
H    6.6895190320   1.6821944313  -0.0815727608
H    6.3133674580   0.0476468850  -0.6129868020
H   -3.1430104372   2.9001195677  -0.8741745742
H   -3.8693381871   2.0608620815   1.4945691024
*