! 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   -0.6571048582  -2.5622107827   0.0678633417
O    2.4131915046   2.7843092951   0.2714806233
O    0.3670871689   3.6276249314  -0.0536991102
N   -0.9212398425  -0.3057121296   0.0781578730
N    1.1625615203  -1.2719341803   0.4778195368
N   -1.5891666383   1.7703375672  -0.1399797279
N    0.7501414774   1.3556740587   0.1843496869
C    3.0024795929  -2.4419805167  -0.6764186856
C    2.1338817564  -2.3414052203   0.5710230029
C   -2.3153410104  -0.3361542976  -0.0914392433
C    4.0300984120  -3.5673443454  -0.6066395055
C   -2.7205149155   0.9902785047  -0.2275047172
C   -0.4998276703   1.0104627843   0.0479021255
C   -0.1196586852  -1.4794633382   0.2018854009
C   -3.2533324533  -1.3576575478  -0.1229561321
C   -4.0413998278   1.3536747437  -0.4057723960
C    5.0493642257  -3.4162116835   0.5143406681
C   -4.5844229819  -0.9981616934  -0.3004779317
C   -4.9766223336   0.3300040652  -0.4420400748
C    1.0981649472   2.6655662449   0.1169524170
C    2.9609453553   4.0960679321   0.2200737076
H    3.5148381612  -1.4879219703  -0.8360652961
H    2.3564421361  -2.5966351326  -1.5447742527
H    2.7472592930  -2.1445034579   1.4512470854
H    1.6159061955  -3.2824056659   0.7516786941
H    3.5133307556  -4.5267600808  -0.5051023547
H    4.5567260456  -3.6101593830  -1.5633029350
H    1.4874159000  -0.3063632478   0.5004715392
H   -2.9826639387  -2.3941888923  -0.0158478459
H   -4.3295030856   2.3909457883  -0.5093998478
H    4.5961085273  -3.5009946318   1.5031572423
H    5.8174177251  -4.1882963462   0.4500483675
H    5.5546537676  -2.4489885028   0.4657880295
H   -5.3326011505  -1.7789547164  -0.3288396085
H   -6.0224433410   0.5693932930  -0.5798019921
H    2.5679518876   4.7330704852   1.0133532821
H    4.0321268987   3.9763481190   0.3623012351
H    2.7838198974   4.5730597862  -0.7446085320
H   -1.5344961445   2.7780029675  -0.2009174785
*