! 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   -0.5487991180  -2.5307391266  -0.2792897911
O    2.3997262122   2.9003824490  -0.0647952114
O    0.3098396419   3.6744157021   0.1187387182
N   -0.8564437100  -0.2819101336  -0.2012396439
N    1.2742784007  -1.1914104344  -0.4576623204
N   -1.5868114851   1.7731282461   0.0208121422
N    0.7786800835   1.4204128523  -0.1374701999
C    3.1680044703  -2.1938594724   0.7460463694
C    2.2822628681  -2.2302870965  -0.4935929687
C   -2.2586352075  -0.3462804710  -0.1356434075
C    4.3336074440  -3.1757815897   0.6846377275
C   -2.7027312307   0.9673357991   0.0041592122
C   -0.4693345712   1.0424540289  -0.1041955980
C   -0.0233707408  -1.4343731977  -0.3119045872
C   -3.1752120195  -1.3862047201  -0.1921187514
C   -4.0399236858   1.3010423555   0.0967970573
C    3.9164164709  -4.6394668952   0.6711975160
C   -4.5228908215  -1.0568851337  -0.1005085288
C   -4.9534454254   0.2591786567   0.0427689268
C    1.0814348541   2.7385135346  -0.0182962245
C    2.8963023348   4.2283754695   0.0518296182
H    2.5580290924  -2.3945007941   1.6320958960
H    3.5642727501  -1.1808395069   0.8643323354
H    1.7885159237  -3.1942612687  -0.5998703932
H    2.8924511223  -2.0851857334  -1.3890362565
H    4.9454092455  -2.9594386459  -0.1968278543
H    4.9787555710  -2.9971978505   1.5484742925
H    1.5759024183  -0.2185564478  -0.4232298716
H   -2.8780150883  -2.4149843804  -0.3025715408
H   -4.3544832713   2.3300174820   0.2057408360
H    3.2847701685  -4.8788489601   1.5292191088
H    3.3623735210  -4.9063809498  -0.2299538352
H    4.7883324431  -5.2938509107   0.7148686767
H   -5.2538913622  -1.8530984875  -0.1424547308
H   -6.0112247204   0.4741039366   0.1120578908
H    2.6301456606   4.6792825774   1.0085744364
H    3.9785036911   4.1477873297  -0.0117448074
H    2.5407291376   4.8679518440  -0.7569624542
H   -1.5604986527   2.7799426588   0.1100511029
*