! 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   -2.1934354682  -1.5004093367  -0.2473451529
O   -1.0170344093   0.9451219128   0.7979051584
O   -1.9422690793  -1.9024184476   1.1231625599
O   -2.9779863283  -2.3634744589  -1.1041596083
O   -0.1486819599   1.3286640429   3.6342423322
O   -1.3126601897  -0.5941184789  -2.9412061213
O    2.9718809269  -1.1930159980   1.6246253653
O    5.2480919475   0.4179018952  -1.8971364396
N   -0.6648597497  -1.3289460739  -0.8906397766
N    0.8731986107  -0.4494774567  -2.3956270729
N    3.0912742275  -0.0134089205  -2.1525048181
N    1.8644274536  -0.8552719172  -0.3321468259
N    4.1543127703  -0.4012456129  -0.0802035856
C   -2.8957905933   0.1161501844  -0.3010045518
C   -2.2235837461   1.1982132219   0.2872629901
C   -4.1356324161   0.2776666179  -0.9023826282
C   -2.8401921055   2.4466899966   0.2682854649
C   -0.1898943014   1.9955497216   1.2860403441
C   -4.7374971655   1.5235008566  -0.9132119359
C   -4.0841999552   2.5962824374  -0.3253902487
C   -0.4556755020   2.3597524122   2.7309839592
C   -0.4427142896  -0.7842307560  -2.1236632623
C    1.9787990874  -0.4448073848  -1.5924784865
C   -1.2175948351   0.4659060746   3.9516876217
C    2.9821040469  -0.8107983530   0.3734789051
C    4.1438737381  -0.0154943445  -1.3429278679
C    1.7442594064  -1.6367410185   2.2071025441
C    6.4392356600   0.4727100388  -1.1118271148
H   -4.6306272053  -0.5651156849  -1.3642477360
H   -2.3679368735   3.3116803351   0.7123329721
H    0.1219343806  -1.3357366624  -0.2300306327
H   -0.2682568395   2.8851160412   0.6544675679
H    0.8296737629   1.6228696286   1.1830289929
H   -5.7042144137   1.6533387657  -1.3787328529
H   -4.5449001748   3.5753162985  -0.3267901706
H    0.2017789888   3.2039003498   2.9604905124
H   -1.4847435947   2.7162828284   2.8691228239
H    1.0256417451  -0.0978672347  -3.3327145071
H   -0.9007683012  -0.1513857799   4.7929144848
H   -2.1104855697   1.0218362059   4.2618801987
H   -1.4989103838  -0.1991257124   3.1318474647
H    1.9923863391  -1.9248732894   3.2245973895
H    1.3390774463  -2.5003079812   1.6807043575
H    1.0067753822  -0.8349988104   2.2372599274
H    6.7358975082  -0.5166294930  -0.7653626885
H    6.3229758815   1.1362243982  -0.2555650739
H    7.2052678957   0.8684212654  -1.7726814509
*