! 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   -3.8034681941  -0.4149026883  -1.6665329053
O   -1.0910971428  -0.8158682204  -0.8532318225
N   -2.0998112984   1.0947501182   0.0051866848
N   -2.0597267368   1.8023479663   1.1391386913
N   -2.0664607949   3.1671113505  -0.6320831482
C   -4.5251136525  -1.0924479364   0.5975818209
C   -3.3979236612  -1.0002945314  -0.4556822361
C   -2.0810617464  -0.3567422480   0.0248554704
C   -4.0545656520  -1.9570754186   1.7693439899
C   -4.9788286333   0.2690739486   1.1290370340
C   -5.7211376921  -1.7893914115  -0.0610992116
C    0.2240991282  -0.6313102003  -0.5598306932
C   -2.0931753514   1.9246818852  -1.0470936047
C    0.7075069847  -0.0501315011   0.6062339376
C    1.1205214399  -1.0817656436  -1.5255051155
C   -2.0524359672   3.0365577161   0.7099400063
C    2.9919433695  -0.3746201337  -0.1597198227
C    2.0780422805   0.0712009843   0.7907687943
C    2.4811597795  -0.9558006361  -1.3231678352
C    4.4458487785  -0.2366851376   0.0542646118
C    5.3032780075   0.0555607143  -1.0084153338
C    4.9997772595  -0.3932352575   1.3266693479
C    6.6690766967   0.1856053920  -0.8055307231
C    6.3648098941  -0.2590936466   1.5304683196
C    7.2064710529   0.0300083372   0.4649673636
H   -3.1260325657  -2.0342646488  -0.6958861146
H   -1.8657279282  -0.6452503768   1.0563914655
H   -3.6930443420  -2.9316911890   1.4332229726
H   -3.2590414941  -1.4900035002   2.3521790481
H   -4.8807052228  -2.1371308480   2.4595069317
H   -5.2628973316   0.9701960206   0.3388300500
H   -4.2217128304   0.7533515203   1.7445349729
H   -5.8646515002   0.1411173162   1.7540917014
H   -5.4450284935  -2.7607709469  -0.4781222740
H   -6.1632075515  -1.1974378074  -0.8634690897
H   -6.5047923537  -1.9615148704   0.6787659080
H   -4.3977046567   0.3227799872  -1.4919593020
H   -2.0902269565   1.5943483437  -2.0728509685
H    0.0540768054   0.3294574620   1.3794404186
H    0.7449693650  -1.5416029677  -2.4310886999
H   -2.0277251516   3.8750835521   1.3883161843
H    2.4293064023   0.5491064708   1.6965814143
H    3.1541270619  -1.3367675176  -2.0810515907
H    4.9007635034   0.2047380249  -2.0028514626
H    4.3622531872  -0.6427744119   2.1660100540
H    7.3142483167   0.4180346957  -1.6431231272
H    6.7722659400  -0.3903637571   2.5247385420
H    8.2721486908   0.1330300409   0.6234559646
*