! 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    3.5110746523   1.2481060120  -0.7001221322
O    0.4390898109   1.6106783071  -0.7982304773
O    2.4676725840   0.6998936492   1.1950908281
N    0.5544497812  -0.6074066525  -0.5103828659
C    1.9812967561  -0.5313594855  -0.8272711796
C   -0.0938678361  -1.8759566498  -0.4285499288
C   -0.4706848923  -2.5108559932  -1.6194755697
C   -0.3234731000  -2.4643589419   0.8170148822
C   -0.1350638446   0.5606174525  -0.5568069252
C   -1.6315038186   0.5217202208  -0.3078384711
C    2.7140635347  -1.8374379512  -0.5447283947
C    2.6388330778   0.5555763260   0.0115233205
C   -1.0874266788  -3.7535196287  -1.5427913131
C   -0.9434934200  -3.7124571444   0.8519393953
C   -2.1001916365   1.7652743471   0.3929346346
C   -0.2002220057  -1.8858535000  -2.9554610038
C    0.0365967103  -1.7912313416   2.1069312862
C   -1.3215185907  -4.3527888964  -0.3139906068
C   -2.3310499200   2.9459608100  -0.3078120449
C   -2.2868632516   1.7584231268   1.7717894698
C   -2.7381155163   4.0938415168   0.3567346096
C   -2.6925779084   2.9056796991   2.4406344344
C   -2.9168840859   4.0786326934   1.7341977303
C    4.2537700895   2.2596460813  -0.0201859570
H    2.1116722912  -0.2772299209  -1.8832139723
H   -1.9251862487  -0.3613931336   0.2574680721
H   -2.1148695925   0.4274026172  -1.2861381486
H    3.7727301108  -1.7116615012  -0.7731502859
H    2.6275840471  -2.1367043434   0.4994745488
H    2.3463094864  -2.6502792818  -1.1687278955
H   -1.3869084719  -4.2572830708  -2.4536840607
H   -1.1299961905  -4.1834331187   1.8098184951
H    0.8602922756  -1.9281990531  -3.2123929756
H   -0.7379853778  -2.4106504852  -3.7430596023
H   -0.4987391668  -0.8388236568  -3.0014046730
H   -0.8612514168  -1.4397995545   2.6214755187
H    0.5278857624  -2.4912858842   2.7837440839
H    0.6948932570  -0.9370887686   1.9742538007
H   -1.8013793251  -5.3220483902  -0.2680862214
H   -2.1993829426   2.9697021781  -1.3825428469
H   -2.1166922843   0.8465472928   2.3329525711
H   -2.9146671188   5.0040412199  -0.2022008478
H   -2.8337822496   2.8809764452   3.5136375021
H   -3.2339689940   4.9746782128   2.2521596765
H    4.8670375777   1.8414979696   0.7782079265
H    3.5962958822   3.0251566644   0.3919638839
H    4.8998081649   2.7097901403  -0.7688306462
*