! 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   -1.6351850618  -0.1169256707  -1.7878765700
S   -4.1854569736   1.1933346141   1.3768796469
O   -2.1651808847  -1.2055357059  -2.5785619984
O   -1.2885885847   1.1333233410  -2.4270231854
O   -0.6027786272   2.0253895854   0.2481958885
O   -1.1493794389  -2.4113737464  -0.0049812997
O   -2.1120052351   3.2427214816   1.3660993827
O    5.4284545355  -1.6337504165   1.4597560028
N   -0.2377424269  -0.6086033621  -1.0374809270
N    1.0360074480  -1.9717767636   0.3474478697
N    2.3247790646  -0.2425504999  -0.5304557653
N    3.2279677707  -1.8466558045   0.9311943795
N    4.5898271475  -0.1323547774   0.0567415235
C   -2.7912787198   0.1675162617  -0.4830831369
C   -2.7712803405   1.2069699616   0.4157018426
C   -3.9476894878  -0.6400543275  -0.3798486375
C   -4.7824431669  -0.1963809676   0.5999204682
C   -0.1914620578  -1.7079453317  -0.2298290516
C   -1.8023887077   2.2732860426   0.7179171771
C    2.2318240173  -1.3203625674   0.2364360913
C    3.5342553322   0.3136211572  -0.5971322716
C    4.3759385662  -1.2076838537   0.8071428535
C    3.7079708696   1.5030245150  -1.4719994788
C    0.4111654207   3.0058220878   0.4814936508
C    5.3066496392  -2.7861052619   2.2932526967
H   -4.1523735671  -1.5008315606  -0.9967923911
H    0.6149511008  -0.0417837821  -1.1470032215
H   -5.7277710808  -0.6262247381   0.8945577401
H    2.7639249413   1.8323851467  -1.8986181553
H    4.1606530873   2.3237928841  -0.9156308260
H    4.3878279672   1.2603069945  -2.2906502582
H    1.3171488331   2.6065935040   0.0357662701
H    0.1624678453   3.9534835759   0.0050678663
H    0.5738737037   3.1605777051   1.5474987849
H    5.0252471363  -3.6676738598   1.7178752534
H    4.5820583798  -2.6281075508   3.0915818522
H    6.2915107773  -2.9379868374   2.7259611737
H    1.0435282279  -2.7868263555   0.9480145309
*