! 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   -0.6851178690  -1.1513830618  -0.9998476959
O   -0.5313014384   0.0147981941   2.0397555167
O   -1.0916006739  -0.8728656558  -3.1766437935
O    1.2473756116   0.8381858176  -1.7171776084
N   -0.5985134912   1.5279276449  -0.6145182230
N    1.5529292124   2.0102674276   0.2053743123
N    2.5775582046   3.5446581643   1.4043801229
C   -1.4409492637   0.9773702119  -1.6720223730
C   -1.5459555452   1.9034124542  -2.8797590794
C   -1.2570477781   1.8579257478   0.6499379711
C   -1.0289912186  -0.4392366156  -2.0546316847
C    0.7295306217   1.4120451740  -0.7830369462
C   -2.0896200815   3.2758227442  -2.5158643777
C   -1.5691788256   0.6585750534   1.4635043948
C   -0.2009410746  -2.4819387961  -1.2201213646
C    0.2824563724  -3.0236781766   0.1059411732
C   -2.7307147163   0.0368152942   1.7770760117
C    0.8682709708  -4.4267349713  -0.0517195446
C    2.6422202864   1.3942906183   0.7746017193
C    1.5749042703   3.3119173363   0.6128685173
C   -2.3794618995  -1.0700679274   2.6081640968
C   -1.0327046703  -1.0316293490   2.7256846509
C    3.2458951680   2.3542082664   1.5222521273
C    1.2881166202  -4.9994855940   1.2638620082
C    2.5290826470  -5.3423174697   1.5871241724
H   -2.4432645397   0.8745516647  -1.2412582875
H   -0.5745568378   1.9998953771  -3.3679104287
H   -2.2127809125   1.4355655431  -3.6050785019
H   -2.1832467599   2.3841710523   0.4227173922
H   -0.6533784869   2.5570638930   1.2233430211
H   -2.1848613197   3.8933947494  -3.4092272545
H   -3.0802510226   3.2113128266  -2.0607795517
H   -1.4368279279   3.8123239938  -1.8257980700
H    0.6124220078  -2.4599684930  -1.9501832907
H   -1.0019179986  -3.1045778320  -1.6274334141
H   -0.5484832443  -3.0486681583   0.8155747615
H    1.0411238089  -2.3552386226   0.5219797071
H   -3.7184483430   0.3321864981   1.4599318713
H    1.7185003847  -4.4049969407  -0.7387619742
H    0.1139638345  -5.0806274881  -0.5028993023
H    2.8689696403   0.3538535935   0.6140375267
H    0.8532081479   4.0384490491   0.2716177738
H   -3.0427046571  -1.7929808424   3.0548269052
H   -0.3239227821  -1.6488546250   3.2540327100
H    4.1243734157   2.2528418613   2.1396926098
H    0.4988943325  -5.1239323280   2.0014263800
H    2.7692092310  -5.7429845890   2.5640245470
H    3.3539561817  -5.2330162552   0.8916922668
*