! 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
I    4.9623593007   0.8060943459   0.1873345547
S   -0.2058097257  -0.7783306691  -1.6643494423
O    0.4165049023  -0.1986550451  -2.8325711104
O   -0.8638136156  -2.0675318832  -1.7498094861
O   -0.3290830339  -3.6707442917   1.1140898183
O   -1.5324554104  -1.7853213285   1.1909507785
O   -0.0853044100   2.0983210608  -0.9693416151
O   -5.5648187487  -0.9119253303  -0.1816343161
N   -1.3879591622   0.2433794133  -1.1026693503
N   -2.2353270748   2.2538415430  -0.3020961260
N   -4.3139741999   2.7841131132   0.4583247656
N   -3.8615895548   0.5940032112  -0.2644056612
N   -6.0062069597   1.1528251411   0.5140452365
C    1.0016382311  -0.8507946761  -0.3652818555
C    0.7980411951  -1.6736170086   0.7413355205
C    2.1840327629  -0.1503009551  -0.5410092946
C    1.8166706317  -1.7855403046   1.6757584610
C    3.1758801121  -0.2598153541   0.4231927144
C    2.9996295506  -1.0764099856   1.5283015251
C   -0.4952490712  -2.3706599725   1.0180043659
C   -1.1563080235   1.5591979640  -0.8118280555
C   -3.5130609061   1.8505382485  -0.0305676336
C   -5.5536359102   2.3832301512   0.7174322948
C   -5.1206420105   0.3025997202   0.0238794741
C   -1.4776156350  -4.4580232609   1.4464629157
C   -6.4973792403   3.3738560065   1.2991004769
C   -4.6741687223  -1.9009482481  -0.7003163645
H    2.3314456660   0.4630367272  -1.4181810312
H   -2.3050337240  -0.1556286006  -0.8656417010
H    1.6910776664  -2.4192811891   2.5436253925
H    3.7704817159  -1.1762198442   2.2798669545
H   -2.0397835289   3.2251784267  -0.0934635238
H   -1.1344915887  -5.4885484041   1.4644916729
H   -2.2594980975  -4.3521625848   0.6938791854
H   -6.6033460094   3.1892600362   2.3704973267
H   -6.1371938924   4.3906797734   1.1650043530
H   -7.4869329963   3.2731919923   0.8563770159
H   -4.2962742798  -1.6246273410  -1.6849420542
H   -3.8438151112  -2.0826387806  -0.0186737489
H   -5.2662341173  -2.8073895796  -0.7907355601
H   -1.8725677304  -4.1885973352   2.4261712771
*