! 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   -2.9630438819   0.5814680363   0.2956513185
O    3.0665508775  -2.0389156893   0.9368203807
N    0.9936863637  -2.2515192882   0.1263073792
C   -2.3170389367   1.6969283174   0.9194981694
C   -2.2579141013  -0.4806884669  -0.1367567316
C   -0.3114574050  -1.8965493285  -0.2447459846
C    2.0155912634  -0.0188392647   0.3466715284
C   -0.9448580390  -0.7537477323   0.2401359518
C    1.9565519075   0.5933508987  -0.9094830423
C   -1.5297794999   2.4986121430  -0.1002233221
C   -3.4195815771   2.5125996074   1.5611674543
C    2.0612890996  -1.5033272763   0.4966414305
C   -2.9419417646  -1.3614202815  -0.9758812986
C   -0.9925667326  -2.7746266224  -1.0823219121
C    2.1678289679   0.7418413947   1.5027019623
C   -2.3067224471  -2.5021967132  -1.4292460661
C    2.0456890777   1.9830878646  -0.9585369388
C    1.8123144128  -0.1922421591  -2.1794062556
C    2.2234415834   2.1239085855   1.4326365245
C    2.1690433156   2.7445161952   0.1934970451
H   -1.6483832128   1.3428222908   1.7116246377
H   -0.4235008351  -0.1055423302   0.9276393636
H    1.1745284621  -3.2470214027   0.1427432493
H   -0.7496267682   1.9090668447  -0.5820961589
H   -2.1895274315   2.8932614584  -0.8756493261
H   -1.0389014933   3.3420627906   0.3861171824
H   -2.9909975295   3.3716366866   2.0774039072
H   -3.9735716672   1.9275035967   2.2962866581
H   -4.1237413168   2.8871651725   0.8157893993
H   -3.9658638050  -1.1487100726  -1.2559414479
H   -0.5000232072  -3.6627485445  -1.4578389233
H    2.2289956476   0.2494254599   2.4654797650
H   -2.8394878466  -3.1878985414  -2.0753019000
H    2.0198182032   2.4779251762  -1.9220855309
H    2.0834733899   0.4163581727  -3.0412905018
H    2.4448996862  -1.0804652001  -2.1973207876
H    0.7822761804  -0.5224092005  -2.3322637303
H    2.3249381894   2.7086664538   2.3374375362
H    2.2289324861   3.8228670274   0.1211911499
*