! 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   -2.9427239070   0.5812987827   0.3326218362
O    3.0905751135  -2.0593188148   0.8861590507
N    1.0070084679  -2.2589074756   0.0998747886
C   -2.2732614173   1.7311618560   0.8626884019
C   -2.2495145728  -0.4864223884  -0.1071925816
C   -0.3055474937  -1.9038290361  -0.2428769006
C    2.0275405029  -0.0293578094   0.3534197551
C   -0.9291531239  -0.7569048036   0.2450938460
C    1.9365488740   0.6133596443  -0.8853240106
C   -1.5543943230   2.4853625147  -0.2403830864
C   -3.3450776389   2.5701634083   1.5255822338
C    2.0796303510  -1.5163081915   0.4685643153
C   -2.9527765018  -1.3741280318  -0.9218957051
C   -1.0067106696  -2.7896463967  -1.0561256694
C    2.1916796309   0.7036149964   1.5256246298
C   -2.3279722691  -2.5203999927  -1.3765194625
C    2.0038462891   2.0049600919  -0.9001725712
C    1.7700507389  -0.1402371638  -2.1716476195
C    2.2253814044   2.0877498221   1.4901283682
C    2.1364842863   2.7386432289   0.2686873638
H   -1.5556376761   1.4234824955   1.6308479062
H   -0.3958335526  -0.1022027768   0.9168216239
H    1.1907098970  -3.2540798151   0.0949555085
H   -0.7960923082   1.8768819869  -0.7335162593
H   -2.2606620453   2.8343965616  -0.9963642025
H   -1.0452562057   3.3561212890   0.1736850992
H   -3.8512989888   2.0177328680   2.3181396373
H   -4.0933161924   2.9032522618   0.8039411399
H   -2.8963841669   3.4561698544   1.9749988346
H   -3.9822516333  -1.1629220021  -1.1817986017
H   -0.5237232008  -3.6823765367  -1.4331835438
H    2.2777242670   0.1877513067   2.4740735608
H   -2.8745933927  -3.2122151981  -2.0041955189
H    1.9488745542   2.5238949237  -1.8497332828
H    0.7352661642  -0.4588622790  -2.3178026901
H    2.0333535102   0.4875060083  -3.0222277124
H    2.3954578662  -1.0321067684  -2.2202193251
H    2.3345455398   2.6509267611   2.4076112834
H    2.1746078200   3.8194492616   0.2233734835
*