! 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   -0.2339687858  -1.7601981686   0.8210460201
O   -2.6585860452   0.3124965677  -1.7158666198
O   -0.0467861204  -0.9369049987  -1.2468505092
O   -0.2337177712   3.7829622639  -0.8449119441
N   -0.3952303418   1.6340320203  -0.1265549970
N    1.6240771402   2.4985018781  -0.9786016236
N    3.4351408993   1.7128560536  -1.9540098428
C    0.2430490606   0.5536810288   0.6180087479
C   -0.0481993439   0.6270712199   2.1188889618
C   -1.8460246436   1.7701625318   0.0382273271
C   -0.0548874981  -0.7899776820  -0.0502802304
C    0.2625497657   2.6960289170  -0.6443574641
C    0.3458785478   1.9698630043   2.7139520538
C   -2.5718719699   0.5514346690  -0.3895358996
C   -0.4464838404  -3.0949046928   0.3325315991
C    0.8608999902  -3.8123370951   0.0696332679
C   -3.1796534794  -0.4472579805   0.2973944470
C    1.7743218364  -3.9123322251   1.2941755008
C    2.5911561797   3.4708826125  -0.8482989235
C    2.1935961932   1.4656359335  -1.6709850784
C   -3.6593602396  -1.3711583355  -0.6781492880
C   -3.3050329985  -0.8566310716  -1.8784853570
C    3.6995265046   2.9555807753  -1.4365165086
C    1.1533082700  -4.6945132003   2.4067064254
C    0.8138988830  -4.2016421486   3.5918064026
H    1.3256287375   0.6678047344   0.5192541824
H   -1.0949823194   0.4078160091   2.3371584286
H    0.5319286172  -0.1577848957   2.6053355362
H   -2.1777202339   2.6280957077  -0.5432797623
H   -2.0971611574   1.9868231191   1.0785099762
H    0.2162251892   1.9544482365   3.7961379957
H    1.3943331617   2.2031470841   2.5170759196
H   -0.2555137144   2.7970672498   2.3337694485
H   -1.0691670651  -3.0744768966  -0.5625650691
H   -1.0132522263  -3.5874008961   1.1221050441
H    1.3968026866  -3.3289156725  -0.7501506942
H    0.6058773391  -4.8157122325  -0.2843781669
H   -3.2698589047  -0.5238329096   1.3692760226
H    2.0535078813  -2.9151246127   1.6430993179
H    2.7020265512  -4.4017042363   0.9835394792
H    2.4086918885   4.4043435229  -0.3440183466
H    1.6380193112   0.5874237572  -1.9591890929
H   -4.1912150859  -2.2923899561  -0.5047368331
H   -3.4518720551  -1.1929709977  -2.8925370447
H    4.6746143995   3.4091100694  -1.5183014253
H    0.9554832139  -5.7432965242   2.1971777373
H    0.3558245319  -4.8206831386   4.3532917513
H    0.9799323670  -3.1609760658   3.8480844014
*