! 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   -3.1009836274  -0.4179172946  -0.7544905819
O   -0.4583844933   1.6684793173   0.9366874990
N   -1.8670031665  -0.0447139961   0.3451435134
C    1.5774401079  -1.2698745826   0.3114973643
C    0.3839624546  -1.9413378495  -0.3564493724
C    2.7495197982  -1.0680782515  -0.6428781151
C   -0.7680698164  -2.2624231397   0.5888187436
C    3.9147884234  -0.2933881110  -0.0312132881
C   -1.3972718836  -1.0557835459   1.2755046619
C    3.6319960735   1.1911283165   0.1758721086
C    4.7926703027   1.9262626225   0.8288394144
C   -1.3519182405   1.2237354728   0.2263282937
C   -2.0497017481   1.9059585121  -0.8546836679
C   -2.9886839584   1.1484349438  -1.4403558497
H    1.9088691468  -1.8764943994   1.1621438015
H    1.2726041688  -0.3061268493   0.7249074059
H    0.7096910418  -2.8768234957  -0.8218345744
H    0.0252665493  -1.3129746781  -1.1787461381
H    2.4040434555  -0.5459457488  -1.5425698191
H    3.1031526898  -2.0470971446  -0.9815657234
H   -0.4242312101  -2.9350549971   1.3798643056
H   -1.5393441045  -2.8175269213   0.0457715872
H    4.7926524139  -0.3939949556  -0.6775997555
H    4.1931829631  -0.7512617241   0.9249865287
H   -0.6838538809  -0.5584856023   1.9305743982
H   -2.2291528725  -1.3767856613   1.9063521512
H    3.4085064396   1.6489803889  -0.7930788450
H    2.7335804639   1.3268166252   0.7844588875
H    4.5773329280   2.9894713991   0.9476137569
H    5.0104009964   1.5247822636   1.8208570997
H    5.7052393681   1.8418363919   0.2346352129
H   -1.8177289611   2.9223164066  -1.1349723541
H   -3.6431665905   1.4181400341  -2.2565887414
*