! 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   -2.5237249226  -0.3466221190   1.5124679906
F    0.2834314052   3.0035260323   1.8269279831
F    0.3898566945   4.4351901741   0.2107486307
F    6.5938159216  -1.6344334463  -1.5307369678
F    5.8646398775  -2.0895444438   0.4536480562
O   -2.7690329160   1.0722739405   1.3400924570
O   -2.9554316849  -1.0187982611   2.7164367457
O   -3.3115318969   1.4834609836  -2.0866559306
O   -1.3368116336   0.8194690016  -1.2786449878
O   -0.7820477224  -2.7486689312   1.5594009740
O    1.8475962975   2.8491032427   0.2432619469
O    5.1321218497  -0.3087397211  -0.6609883411
N   -0.8693325599  -0.4885373702   1.3695993098
N    1.0994037437  -1.6559499539   0.9678913883
N    1.4346585135   0.6224622886   0.6037429310
N    3.1115245353  -0.9724838485   0.1729263906
C   -3.1892673214  -1.2217589288   0.1174823633
C   -3.2099170718  -0.6428168267  -1.1538820725
C   -3.7797756052  -2.4529876817   0.3525746227
C   -3.8376629222  -1.3277743730  -2.1851144892
C   -4.3822092090  -3.1332908043  -0.6955803941
C   -4.4107047561  -2.5716330760  -1.9598493578
C   -2.5093705641   0.6331249888  -1.4858848541
C   -0.2330283119  -1.6968155663   1.3229880366
C    1.8989680986  -0.6170427981   0.5656556307
C    2.2604557449   1.5763055277   0.2092506891
C    3.9032915390  -0.0011820927  -0.2274995249
C    3.5445274014   1.3368091056  -0.2366752618
C   -2.7445797775   2.7137822576  -2.5476121587
C    0.5275802909   3.1407026803   0.5111263648
C    5.5012597175  -1.6330230352  -0.7585055985
H   -3.7838773238  -2.8839521477   1.3430554014
H   -0.3478166156   0.3439715106   1.0854650902
H   -3.8650319714  -0.9005468069  -3.1785582366
H   -4.8346460901  -4.0983770884  -0.5142856841
H   -4.8844674243  -3.0959227945  -2.7786552266
H    1.5436544826  -2.5650029388   0.9396199445
H    4.2067807811   2.1222711586  -0.5691478514
H   -2.3919452640   3.3212377160  -1.7141942709
H   -3.5483500596   3.2374425218  -3.0561986360
H   -1.9262798703   2.5384604065  -3.2452773548
H   -0.1805153206   2.5456286818  -0.0657394325
H    4.7361215570  -2.2803892091  -1.1842239876
*