! 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   -3.2340175407  -0.9494120223   0.2687335942
O   -2.4993075808   2.2590596844  -1.5581316818
N   -2.3266256377   0.1861203087  -0.6013240498
C    2.2923062265   0.1884616930   1.3513181407
C    1.4250672954  -0.0066637337   0.1125066164
C    3.7927476253   0.0729485503   1.0937661198
C   -0.0555524704   0.2083244137   0.4003816137
C    4.2406061583  -1.3074795071   0.6233156122
C   -0.9115324414  -0.0303004770  -0.8355998974
C    5.7562274621  -1.4769768555   0.5488148039
C    6.4367610963  -0.5597000984  -0.4581801561
C   -3.0101624056   1.3240568443  -0.9547621292
C   -4.3858982884   1.1981223799  -0.4948015449
C   -4.6210123859   0.0530086219   0.1625896235
H    1.9985031664  -0.5385920337   2.1161189009
H    2.0837346035   1.1752587709   1.7760312585
H    1.5689931942  -1.0134608536  -0.2909257155
H    1.7490117734   0.6865650769  -0.6713868646
H    4.3247240296   0.3198608261   2.0186480377
H    4.0875876188   0.8335142972   0.3641523801
H   -0.2228661753   1.2268994861   0.7614894611
H   -0.3717045964  -0.4659873006   1.2028737286
H    3.8108585891  -1.5282555543  -0.3588382876
H    3.8356187382  -2.0615612495   1.3065687995
H   -0.7684985663  -1.0445060918  -1.2142856081
H   -0.6220935282   0.6477666747  -1.6381416124
H    6.1885318370  -1.3129066057   1.5408852845
H    5.9811642208  -2.5154001850   0.2906328697
H    6.3343779444   0.4933130182  -0.1921701653
H    7.5055582581  -0.7705697898  -0.5229933563
H    6.0177815804  -0.6881024927  -1.4587995431
H   -5.1234974110   1.9660459389  -0.6731529661
H   -5.5496138482  -0.2794349186   0.6033502199
*