! 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   -1.8473574244   2.0086471597   0.0656782126
O   -4.0119982079  -1.2526518460  -0.5562972102
O   -2.8339039431   2.2230018111   1.0959180937
O   -1.3168284836   3.1351152423  -0.6699296229
O   -1.4825565571  -0.5828762178   1.4882791476
O    5.2916907582  -0.9339154703   1.8906158595
O    3.5112934173   2.9253867949   0.0272859259
N   -2.5049880969   0.8999497339  -0.9546454110
N   -0.4798516436   1.2865546018   0.6697747961
N    0.7724312942  -0.4516509893   1.5539228175
N    3.0278324525  -0.6973212382   1.7219586575
N    2.1315241309   1.2641788712   0.7703993599
C   -2.9174506164  -3.3234759022  -0.4259407234
C   -4.1827323114  -4.1245468921  -0.2118904902
C   -3.4351575258  -3.6333415348   0.9623349586
C   -3.0453630463  -1.9269359449  -0.8839158547
C   -1.9699425049  -1.3452830302  -1.7286456675
C   -1.7215314718   0.0422416882  -1.7417563257
C   -1.1872622964  -2.1683000443  -2.5386290139
C   -0.6874766133   0.5520855442  -2.5193900340
C   -0.1676456853  -1.6560359029  -3.3200365840
C    0.0880728876  -0.2938169582  -3.2941846501
C   -0.4751581311   0.0479862066   1.2558166122
C    2.0285383772   0.0722286170   1.3338668464
C    4.2469114338  -0.2146737345   1.5265546730
C    3.3594019328   1.7377618244   0.5817340423
C    4.4888138525   1.0274733971   0.9499833595
C    5.0782083664  -2.2130981875   2.4809126296
C    2.3546512789   3.6558254225  -0.3721806474
H   -2.0394216463  -3.8738819208  -0.7306042802
H   -5.1178412719  -3.6425431288  -0.4665375509
H   -4.1291744981  -5.1757206003  -0.4623290213
H   -2.8496003532  -4.3371455181   1.5386148035
H   -3.8434755527  -2.8071369851   1.5290995632
H   -1.3857394562  -3.2306177393  -2.5760837849
H   -0.5000315525   1.6162738203  -2.5479111489
H   -3.3422636259   0.4527051365  -0.5760841917
H    0.4213616502  -2.3151350981  -3.9427400884
H    0.8850698240   0.1231929828  -3.8953481360
H    0.7610675848  -1.3650876848   1.9886997504
H    5.4873129856   1.4104584019   0.7978957080
H    6.0687598100  -2.6021435955   2.7016511932
H    4.5702533830  -2.8931884589   1.7968760798
H    4.5067751823  -2.1415336545   3.4064052411
H    1.6973127537   3.8689219949   0.4714220812
H    1.8007370262   3.1344999209  -1.1538391211
H    2.7243650941   4.5952962317  -0.7742990136
H    0.4344332711   1.7265293049   0.4878841056
*