! 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   -0.7372141194  -2.6926365690  -0.6850650439
O    2.5659484573   2.4275967257   0.1457922094
O    0.5510777621   3.3079754939   0.5603160650
N   -0.9175988151  -0.4463580132  -0.3898890879
N    1.1312693946  -1.4252106546  -0.9129492162
N   -1.5000442420   1.5809947456   0.2037493266
N    0.8293679333   1.1147053983  -0.1282711202
C    2.8840435349  -2.7844246843   0.1840887014
C    2.0736332010  -2.5128544873  -1.0772896343
C   -2.3160557316  -0.4378109326  -0.2699505596
C    3.7663491345  -1.6164234866   0.6097233948
C   -2.6678663601   0.8570478739   0.1056363149
C   -0.4387741435   0.8160588775  -0.0955722082
C   -0.1600119872  -1.6228185394  -0.6691518178
C   -3.2958980735  -1.3985719121  -0.4691472418
C   -3.9785465065   1.2443068500   0.3077526971
C    4.5699135492  -1.9173576077   1.8654656551
C   -4.6167843847  -1.0142764129  -0.2690980137
C   -4.9568903235   0.2798045206   0.1152120825
C    1.2400186091   2.3604528333   0.2202923099
C    3.1730704548   3.6677254783   0.4873995523
H    3.5106099669  -3.6616328663  -0.0036879365
H    2.2050202151  -3.0587428797   0.9976089276
H    1.5348359836  -3.4076007186  -1.3832604926
H    2.7423769434  -2.2511677434  -1.9001219250
H    4.4485069263  -1.3643527721  -0.2085784161
H    3.1569586246  -0.7239884774   0.7831962714
H    1.4865921408  -0.4786076894  -0.7886365617
H   -3.0624624730  -2.4067367517  -0.7672929505
H   -4.2267944953   2.2556326693   0.6002272923
H    3.9166623356  -2.1243336432   2.7155082982
H    5.2153307338  -2.7873079893   1.7278607339
H    5.2080019351  -1.0762752423   2.1407705928
H   -5.3984879759  -1.7470565817  -0.4181962369
H   -5.9964508779   0.5393824193   0.2635706021
H    2.8522836623   4.4742625170  -0.1731464304
H    2.9693693440   3.9490978206   1.5213979970
H    4.2433288276   3.5188040607   0.3673130160
H   -1.4078843037   2.5546797324   0.4586528307
*