! 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   -0.7210932077  -2.5475815414   0.4418435069
O    2.4123508625   2.7752922750   0.1987692645
O    0.3776414251   3.5949983395  -0.2369428033
N   -0.9460866186  -0.3007719090   0.1959420413
N    1.1162787259  -1.2474508447   0.7281453620
N   -1.5811591351   1.7542445830  -0.2262620345
N    0.7431703049   1.3487037450   0.1935184194
C    3.0582474990  -2.4220606951  -0.2297285107
C    2.0783097746  -2.3102058330   0.9309274532
C   -2.3352307905  -0.3319472147  -0.0111603358
C    4.1133022655  -3.4951220095   0.0037493136
C   -2.7192239018   0.9811051021  -0.2770808249
C   -0.5069090475   1.0029536820   0.0574247533
C   -0.1667681829  -1.4655517556   0.4618517283
C   -3.2856155942  -1.3421583358   0.0132154762
C   -4.0282920439   1.3421453134  -0.5300416983
C    5.1073483317  -3.5938557962  -1.1434028841
C   -4.6052776918  -0.9851080791  -0.2397503433
C   -4.9756933533   0.3295594590  -0.5083990623
C    1.1003230632   2.6478370690   0.0266529257
C    2.9617622593   4.0797817726   0.0577448725
H    3.5495085576  -1.4551597818  -0.3807201143
H    2.5050241854  -2.6383298081  -1.1486436508
H    2.6204591995  -2.1055303581   1.8572246157
H    1.5472635965  -3.2498551624   1.0763131567
H    4.6509065150  -3.2828571752   0.9329784096
H    3.6246592381  -4.4633605083   0.1485073909
H    1.4529772886  -0.2879608262   0.6634678305
H   -3.0334442636  -2.3687223531   0.2172551728
H   -4.2962025934   2.3697317937  -0.7348059886
H    5.8557419163  -4.3654255571  -0.9573903684
H    4.6087110259  -3.8401723244  -2.0828094218
H    5.6381766265  -2.6512239593  -1.2907628196
H   -5.3620936820  -1.7578503353  -0.2265801612
H   -6.0131257375   0.5665927078  -0.7020237037
H    2.8030116042   4.4811866239  -0.9439585264
H    2.5524567713   4.7750834433   0.7916133322
H    4.0297410818   3.9731125306   0.2298970170
H   -1.5134673231   2.7514739296  -0.3764877537
*