! 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   -4.5782514235   0.5708724378  -0.0035583975
O   -1.2810722457  -0.6486364200  -0.5886206472
N   -2.1810297502   1.4785570195  -0.7911509167
N   -2.1106353295   2.6629850183  -0.1825316969
N   -2.2408219065   2.9272201551  -2.4004773764
C   -3.8526753149  -1.4542673409   1.0335832674
C   -3.5944076465  -0.4264604430  -0.0919794847
C   -2.2002701794   0.2393277217  -0.0339044325
C   -2.7723290285  -2.5373989045   1.0782694290
C   -3.9321994440  -0.7742851076   2.4026127095
C   -5.1933960245  -2.1340723885   0.7374808246
C    0.0485570090  -0.5068930419  -0.3398223613
C   -2.2618659607   1.6481621401  -2.1153390062
C    0.6191532661   0.5562610463   0.3491477191
C    0.8605079808  -1.5261027629  -0.8291611616
C   -2.1459309226   3.5020714555  -1.1847133213
C    2.8247395501  -0.4241709231   0.0622540194
C    1.9936454049   0.5833653381   0.5434087208
C    2.2267073122  -1.4801971339  -0.6301084181
C    4.2854012716  -0.3737963290   0.2691633384
C    4.8236870242   0.1080438729   1.4640903264
C    5.1642979580  -0.8010562351  -0.7281363666
C    6.1962761223   0.1655593709   1.6535607275
C    6.5369277136  -0.7459202582  -0.5378267701
C    7.0594421244  -0.2607189032   0.6532739171
H   -3.6549871546  -0.9573352284  -1.0533984211
H   -1.9469354184   0.5203802827   0.9927603668
H   -2.6229318460  -3.0145448332   0.1079224038
H   -1.8066434236  -2.1682385507   1.4250877266
H   -3.0762537974  -3.3184736607   1.7782724790
H   -4.7367376067  -0.0407940077   2.4566317565
H   -3.0024241134  -0.2718127111   2.6794635969
H   -4.1233931134  -1.5216122236   3.1758227724
H   -6.0233272359  -1.4275637047   0.7344159482
H   -5.4094866488  -2.8906188080   1.4946494292
H   -5.1804119017  -2.6397194951  -0.2315413089
H   -4.7770610392   0.9110370893  -0.8802606614
H   -2.3240587138   0.8339691151  -2.8206950553
H    0.0337460973   1.3826556612   0.7286282846
H    0.4149826517  -2.3602657630  -1.3566634863
H   -2.1017122635   4.5695528738  -1.0355476563
H    2.4177423169   1.4330693334   1.0636131780
H    2.8321404859  -2.2968811798  -1.0027773134
H    4.1653992221   0.4242315588   2.2639994882
H    4.7756910168  -1.1599062252  -1.6733624023
H    6.5920615944   0.5381236070   2.5897314290
H    7.2000044789  -1.0749291675  -1.3276639781
H    8.1306916014  -0.2154419358   0.8009726243
*