! 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    0.5223265918  -0.7300611254  -1.1454099297
O    0.3087348558   0.5992907519  -1.6951072278
O    0.1362044725  -1.8905558509  -1.9217471387
O    3.0072847263   1.8615270080  -0.9284928303
O    2.7014750900   2.5375269690  -3.0285146553
O    0.1339647867  -2.8262781043   0.9585810565
O   -3.1210862565   2.5361189018   1.1749281846
O   -5.0482992260  -0.1556324735   4.4288881669
N   -0.3091398462  -0.6958131593   0.2980041375
N   -1.4785101796  -1.6799532447   2.0442543756
N   -2.2798039340   0.4551692529   1.5931468819
N   -3.2559201996  -0.9189580020   3.2410982754
C    2.2431599715  -0.9051912950  -0.6702062377
C    3.0737164511  -0.8747258135  -1.9198548139
C    3.3660198868   0.2923433885  -2.6421401021
C    3.4804737413  -2.1006197214  -2.4378478504
C    4.0547825364   0.1959648042  -3.8492045025
C    4.1873567539  -2.1840829418  -3.6262467746
C    4.4739335017  -1.0299242834  -4.3370297636
C    2.9705477726   1.6709258879  -2.2344231024
C   -0.5059808033  -1.8044439227   1.0792302111
C   -2.3728160432  -0.6614998682   2.2950401873
C   -3.1689628432   1.4075652606   1.8571108300
C   -4.1339512949   0.0401690717   3.4976971046
C   -4.1468414527   1.2573280771   2.8252209720
C    2.5871228619   3.1337767564  -0.4372070926
C   -2.1284386018   2.6905775704   0.1641518461
C   -5.0722734353  -1.4011587522   5.1208559514
H    2.3309933415  -1.8673545671  -0.1667923035
H    2.4664406387  -0.1196717873   0.0464163738
H    3.2416215605  -3.0071997142  -1.8966908371
H   -0.9149698377   0.1185454615   0.4782054611
H    4.2730607727   1.0933728430  -4.4122415902
H    4.5016242088  -3.1499820294  -3.9984596828
H    5.0177495589  -1.0806514386  -5.2706759478
H   -1.5921053777  -2.4991705570   2.6268895349
H   -4.8707761132   2.0295999534   3.0406699055
H    2.6421938032   3.0670555604   0.6456659438
H    3.2452063942   3.9311375487  -0.7819527280
H    1.5624268675   3.3577893432  -0.7336430329
H   -2.2388914963   1.9496372930  -0.6282990695
H   -2.2888620950   3.6795254683  -0.2568775875
H   -1.1208263943   2.6445338597   0.5796145759
H   -5.9052316049  -1.3333993748   5.8157809361
H   -5.2391344165  -2.2374194249   4.4418063726
H   -4.1519621630  -1.5704970842   5.6800186185
*