! 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   -0.5141701308  -2.5801750736   0.8176017002
O    2.5007986847   2.7767666169   0.1949661978
O    0.4632379968   3.5050919057  -0.3712068343
N   -0.7867602627  -0.3677837903   0.3808343654
N    1.2832343630  -1.2130850210   1.0411226690
N   -1.4567958181   1.6229227196  -0.2445339831
N    0.8629695943   1.3171575885   0.2750032871
C    3.2955681263  -2.3697768676   0.2053769211
C    2.2721844999  -2.2322822968   1.3256224297
C   -2.1678643924  -0.4537099777   0.1401442331
C    2.7062541595  -2.8208394716  -1.1241639412
C   -2.5746430432   0.8190562597  -0.2554053096
C   -0.3739070777   0.9286150918   0.1360482499
C    0.0132205843  -1.4864474387   0.7623793301
C   -3.0936664544  -1.4825970696   0.2318993644
C   -3.8841468068   1.1201446437  -0.5758520930
C    3.7610599784  -2.9502554381  -2.2128841784
C   -4.4136204939  -1.1856538224  -0.0881457653
C   -4.8071273743   0.0887033097  -0.4866523138
C    1.1969887272   2.6039029625   0.0000982619
C    3.0263613195   4.0761558185  -0.0480774840
H    4.0532141236  -3.0868159417   0.5353441842
H    3.8179019807  -1.4161444074   0.0739469401
H    2.7789598341  -1.9658788538   2.2551845885
H    1.7665424215  -3.1805560454   1.5007752583
H    2.1956754109  -3.7791178244  -0.9897675178
H    1.9426299771  -2.1100057789  -1.4519794917
H    1.5971715699  -0.2529856891   0.9049011681
H   -2.8220051222  -2.4787645564   0.5368520490
H   -4.1710785916   2.1170315867  -0.8820804262
H    4.2603751643  -1.9965655152  -2.3963970993
H    4.5300980954  -3.6763653473  -1.9417307936
H    3.3214969230  -3.2756894691  -3.1568654435
H   -5.1517407200  -1.9738258202  -0.0240328312
H   -5.8437987588   0.2791617163  -0.7296112429
H    2.5852233096   4.8233031680   0.6128953014
H    4.0919135701   4.0095324590   0.1565616151
H    2.8837754570   4.3853507861  -1.0843170548
H   -1.4086947451   2.6033993349  -0.4847356800
*