! 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   -0.5237210230  -2.5710452767  -0.9047849064
O    2.5118789651   2.7269280328   0.0060371299
O    0.4610986017   3.4609086780   0.5130129805
N   -0.7996100193  -0.3674297174  -0.4213860867
N    1.2952573440  -1.2274899928  -0.9899072909
N   -1.4760909127   1.6113521848   0.2327026384
N    0.8634792427   1.2889699160  -0.1833459795
C    2.7151525620  -3.0082330928   0.0083791775
C    2.2488480187  -2.2873828163  -1.2506800521
C   -2.1916849049  -0.4428015750  -0.2516318431
C    3.4103877075  -2.0981311747   1.0122956392
C   -2.6027029190   0.8225149358   0.1626600850
C   -0.3837267826   0.9150032496  -0.1168031871
C    0.0073053737  -1.4833543780  -0.7880348756
C   -3.1220153072  -1.4572492275  -0.4221520343
C   -3.9235932167   1.1292588544   0.4265801011
C    3.8686235728  -2.8435135034   2.2563388585
C   -4.4530689521  -1.1542738916  -0.1592233987
C   -4.8517477354   0.1121329566   0.2591039924
C    1.2002577389   2.5621171307   0.1459693590
C    3.0406644436   4.0126539484   0.3081180527
H    3.3997387569  -3.8043478078  -0.3001808432
H    1.8626993179  -3.5052550438   0.4810733346
H    1.8176488249  -2.9984346502  -1.9556848376
H    3.1000070483  -1.8251640758  -1.7522104248
H    4.2715029756  -1.6205162465   0.5338808783
H    2.7378115860  -1.2873480831   1.3075253223
H    1.6253586620  -0.2832088195  -0.8004750155
H   -2.8449834598  -2.4466482158  -0.7440987175
H   -4.2167145119   2.1197405826   0.7473990416
H    3.0256808630  -3.3006706579   2.7786271138
H    4.5720529190  -3.6411277184   2.0084215829
H    4.3664460394  -2.1757073606   2.9610595421
H   -5.1958407215  -1.9305193913  -0.2855469294
H   -5.8972667017   0.3079233413   0.4556331724
H    2.8640122462   4.2914384632   1.3477147494
H    4.1123113083   3.9410242945   0.1397581958
H    2.6311717316   4.7848189637  -0.3444267437
H   -1.4276952223   2.5840641670   0.5037436985
*