! 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   -3.5960867140  -0.8105228762   0.1694749835
O   -1.8233304922   2.0974853606  -1.4354901587
N   -2.3046908348   0.0711377069  -0.4817676055
C    2.1001312239  -0.1665326947   0.3058188964
C    1.0491233898  -0.9843394851   1.0485480986
C    3.5109860369  -0.7121158208   0.4914376920
C   -0.3626050098  -0.4102149411   0.9810502039
C    4.5664060580   0.1097223605  -0.2390680794
C   -0.9535610735  -0.4554164566  -0.4215569287
C    5.9834226746  -0.4479959516  -0.1362180920
C    6.5477818092  -0.4624226119   1.2773866914
C   -2.6361590388   1.3163244784  -0.9564058471
C   -4.0695391921   1.5083008182  -0.7883956817
C   -4.6781349727   0.4636511644  -0.2069711500
H    2.0624639943   0.8706758355   0.6571796230
H    1.8706577498  -0.1318700821  -0.7641111108
H    1.3372723403  -1.0572229172   2.1012866703
H    1.0445322515  -2.0115125919   0.6677183021
H    3.5498866345  -1.7484580094   0.1364881326
H    3.7379420589  -0.7499143797   1.5615901896
H   -0.3631952898   0.6233671931   1.3396095454
H   -1.0067074310  -0.9756110423   1.6610304948
H    4.5537370100   1.1372617424   0.1417010999
H    4.2915565671   0.1783369858  -1.2967472202
H   -0.9551093798  -1.4786009987  -0.8055781362
H   -0.3655127798   0.1399529802  -1.1187553520
H    6.0042868447  -1.4621255385  -0.5482699417
H    6.6420191592   0.1482770073  -0.7741298265
H    5.9892995431  -1.1260585105   1.9393101221
H    7.5845372442  -0.8031142169   1.2837002949
H    6.5297391141   0.5354730940   1.7216969136
H   -4.5690774619   2.4119651898  -1.1032657868
H   -5.7266999508   0.3554629695   0.0299004821
*