! 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
O   -0.2765003386  -1.4518489708  -0.7413805440
O   -0.7766169351  -0.3856043510   1.1816696134
O    5.4171589081   1.7882581951   0.1418445706
O    3.3151372736   1.8103228416  -0.6519005542
N   -2.2430987505  -0.4803259583  -0.5776090938
N    4.2568321453  -0.0744544564   0.2499458748
C   -3.3507257145   0.2369333518  -0.1125289895
C   -5.6625562934   0.8491310708  -0.5452995013
C   -4.5092571381   0.1596880365  -0.8899007112
C    3.2333117838  -1.0147058643   0.1566575485
C    0.9969134152  -1.7349259713  -0.2864042266
C   -3.3501095587   1.0223050437   1.0368953531
C   -5.6533506359   1.6299092110   0.6104016373
C    1.9361091863  -0.7169140124  -0.2540850089
C   -4.5078635441   1.7077809084   1.3824065038
C   -6.8934701250   0.7636166819  -1.3976130319
C    3.5507978635  -2.3277546675   0.5176602193
C    1.2921497072  -3.0362374600   0.0673942667
C    2.5910776068  -3.3203382129   0.4680011140
C   -1.0837365410  -0.7278612475   0.0681378904
C    4.2402839069   1.2276408450  -0.1346031958
C    5.5684895508   3.1615600032  -0.2057381645
H   -4.5061933474  -0.4536390902  -1.7849667770
H   -2.4738371536   1.1142653391   1.6576621401
H   -6.5420844702   2.1768168082   0.9017491286
H    1.6520003289   0.2804514304  -0.5505667892
H   -4.5038585658   2.3187735122   2.2761465745
H   -2.3369733222  -0.8850820920  -1.4981731094
H    4.5577852895  -2.5699005088   0.8356786110
H    0.5346504007  -3.8074079274   0.0263143152
H   -6.7689629353   0.0606036250  -2.2204802752
H   -7.7583210007   0.4433350733  -0.8146105797
H   -7.1421985166   1.7353874257  -1.8282375071
H    2.8574556767  -4.3304788263   0.7489269934
H    5.1249932402  -0.4120691023   0.6396655299
H    4.8468170996   3.7917613859   0.3141023621
H    5.4776475696   3.3178203081  -1.2808021765
H    6.5712712940   3.4375888757   0.1089090352
*