! 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    0.6399841181  -1.7487456833   0.3061485287
O   -3.3093199335   0.8835102524   0.8030374761
O   -0.0034239542  -2.7467649728  -1.5888546194
O    1.4062589050   0.2510784301  -1.7279873068
N   -0.4212010847   0.5875310711  -0.4352949328
N    1.2489522946   2.2255356234  -0.6192133742
N    1.3420227330   4.4125814469  -0.3905372068
C   -1.0033226631  -0.6406437172  -0.9699351312
C   -1.5192107884  -0.4960813252  -2.4008891746
C   -0.8895987447   1.0452845831   0.8782596558
C   -0.0543863680  -1.8252688588  -0.8161411911
C    0.7657991687   0.9450373847  -0.9683415298
C   -2.5444422412   0.6146881495  -2.5601382101
C   -2.2269592482   1.6926794197   0.8719930960
C    1.5945911166  -2.7799417420   0.5986263629
C    0.9518680955  -3.9812987674   1.2636941501
C   -2.6325272634   2.9847117553   0.9419651817
C    1.9947121489  -5.0494496646   1.6030253221
C    2.5745976910   2.5385943546  -0.4242963256
C    0.5567465071   3.4020568215  -0.6028572518
C   -4.0590646154   2.9649135209   0.8977026974
C   -4.4095693643   1.6623558944   0.8105435779
C    2.6027676422   3.8863706065  -0.2651546003
C    2.9936708032  -4.5889271334   2.6168451843
C    4.3016358202  -4.4904521490   2.4116177988
H   -1.8640217678  -0.8786673360  -0.3375786085
H   -0.6903672552  -0.3421295228  -3.0925766416
H   -1.9782442418  -1.4451393678  -2.6805312312
H   -0.1687172254   1.7379963879   1.3045433270
H   -0.9000954169   0.1813017716   1.5481673597
H   -2.8892597656   0.6578631652  -3.5937039698
H   -3.4213399074   0.4505223159  -1.9327843033
H   -2.1372803836   1.5968197979  -2.3171741625
H    2.3143599891  -2.3047138887   1.2641875165
H    2.1251068079  -3.0698461837  -0.3110830958
H    0.2011606962  -4.4203476954   0.6037809387
H    0.4342423746  -3.6651758598   2.1738551068
H   -2.0000023928   3.8537986840   1.0299369831
H    2.5053039243  -5.3733083648   0.6915927579
H    1.4669633615  -5.9248352833   1.9924110313
H    3.3481027604   1.7904317745  -0.3930238026
H   -0.5044424362   3.4476347184  -0.7919974157
H   -4.7276627373   3.8095157248   0.9315332667
H   -5.3604918499   1.1569571662   0.7568004469
H    3.4613022529   4.5081825460  -0.0668443618
H    2.5908242543  -4.3115320937   3.5882522627
H    4.9728583087  -4.1478915411   3.1892786601
H    4.7529524424  -4.7491052997   1.4600924428
*