! 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    4.1164066032  -0.4380476797   0.0360948191
O    3.7158666900   1.8141917577   0.0405934468
O   -1.3561047316   2.4558660960  -0.0086512480
O   -3.9552338174   1.7843312577  -0.0326549847
O   -4.4805709275  -0.3736912720  -0.0450094874
N   -0.5976635065  -1.5598656699  -0.0096588431
C    0.4690058424  -0.6685996392   0.0022744976
C    0.2091044875   0.7085771457   0.0041392953
C    1.7936162912  -1.1552039566   0.0120116601
C   -0.3166124507  -3.0049461500  -0.0114241273
C    2.7905068551  -0.2232397562   0.0248046560
C    2.5412895612   1.1465274421   0.0276905361
C    1.2735750214   1.6352429022   0.0171925452
C   -1.8428933497  -1.0971529687  -0.0204469708
C   -1.1604006781   1.2438950728  -0.0082070677
C   -2.1910459046   0.2310829232  -0.0208227218
C    4.7487277743   0.8396616751   0.0488740880
C   -1.5341859099  -3.8996141133  -0.0179542771
C   -3.6368317841   0.5004550713  -0.0348437604
H    2.0354039190  -2.2073523294   0.0080629384
H    0.2924255128  -3.2232523347  -0.8891611993
H    0.2848675535  -3.2272027930   0.8705249519
H    1.0652413778   2.6962210293   0.0187572724
H   -2.6260846422  -1.8389239922  -0.0303636567
H    5.3720086434   0.9484644817  -0.8410233685
H    5.3508068289   0.9417279307   0.9540951127
H   -2.1484560604  -3.7743224301  -0.9095848405
H   -1.1772908777  -4.9291978144  -0.0160999351
H   -2.1578191359  -3.7740533426   0.8671460826
H   -4.9209024399   1.8677040593  -0.0435253395
*