! 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    3.9276544433   0.2923795326   1.3447700698
O    1.3267037603   0.4276162186   0.5417538564
N    2.1981374444  -1.6334227661  -0.1155776334
N    2.5323077547  -2.1651251171   1.0655964250
N    2.0837359478  -3.7776205309  -0.4148989953
C    3.9208157845   1.7742448824  -0.5401895857
C    3.6401353085   0.3458474188  -0.0244452078
C    2.2277686753  -0.1925390265  -0.3174453319
C    3.6246930810   1.8503060815  -2.0390336581
C    3.1222583419   2.8551390422   0.1906813507
C    5.4164497592   2.0428867506  -0.3331639105
C   -0.0128671005   0.3509144604   0.3377025781
C    1.9374185355  -2.6097294463  -0.9894584705
C   -0.7968646366   0.9699148380   1.3081840766
C   -0.6269819119  -0.2683910160  -0.7434202220
C    2.4475268255  -3.4505613697   0.8397083804
C   -2.8131474086   0.3331269906   0.1282801363
C   -2.1735223344   0.9628834340   1.1987333603
C   -2.0127554302  -0.2747351264  -0.8336604283
C   -4.2853206539   0.3099693146   0.0252384175
C   -4.9541652240  -0.8459672533  -0.3812699878
C   -5.0428875737   1.4404313720   0.3364748011
C   -6.3378865389  -0.8712941139  -0.4723952874
C   -6.4266018606   1.4153699897   0.2444244767
C   -7.0804195178   0.2592184803  -0.1595957885
H    4.3087284015  -0.3176025166  -0.5979547006
H    1.9833497037  -0.0370408628  -1.3721291692
H    2.5568282955   1.8053611180  -2.2633252673
H    3.9862045776   2.7964140276  -2.4457428395
H    4.1183974139   1.0501939515  -2.5964165158
H    3.2487504542   2.7997618724   1.2719691829
H    2.0550418032   2.8110138043  -0.0251143325
H    3.4699718458   3.8410884003  -0.1259112475
H    5.6948327367   2.0383473121   0.7206353429
H    5.6835533444   3.0212949472  -0.7373197037
H    6.0332091193   1.2995807310  -0.8447549174
H    3.7447550267  -0.6018627858   1.6676276698
H    1.6548157399  -2.4252950229  -2.0142322605
H   -0.3203246222   1.4507975698   2.1531964128
H   -0.0662182347  -0.7391461401  -1.5380461451
H    2.6567716983  -4.1785006378   1.6077618592
H   -2.7581800689   1.4374142951   1.9768737353
H   -2.4673642233  -0.7528991602  -1.6922587106
H   -4.3910271078  -1.7432885041  -0.6071962583
H   -4.5480605373   2.3565389903   0.6352922575
H   -6.8370119258  -1.7808959548  -0.7809964936
H   -6.9947104831   2.3052499949   0.4834533441
H   -8.1602747358   0.2392971275  -0.2295101954
*