! 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    0.6149442873   1.8726243880  -1.1439881218
N   -1.1536434413   0.8440035058  -0.2031148856
N   -1.1881770476  -1.4132435099   0.3450231897
N   -3.0082406446  -0.1091459559   0.8130280076
C    2.1789342033  -0.5706986597  -1.2035173681
C    3.2602467370  -0.5721442389  -0.1190560970
C    0.7743230281  -0.4585976720  -0.6826325691
C    3.2732339619   0.6681171033   0.7642732283
C    0.0677672393  -1.5108197071  -0.1475670713
C    0.1397118972   0.8254687234  -0.7144722135
C   -1.7720744627  -0.2420431569   0.3121079768
C    4.3977216102   0.6350554133   1.7887596788
C    0.6566407596  -2.8832711790  -0.0451029690
C   -3.8654006552   1.0513970301   0.6896317646
C   -4.5244557043   1.1909317932  -0.6732844651
H    2.2868140783  -1.4799752460  -1.8008039302
H    2.3705306081   0.2557915989  -1.8906939816
H    3.1468829688  -1.4599207859   0.5117107847
H    4.2347116828  -0.6759623505  -0.6078923965
H    3.3686904246   1.5620450444   0.1414302944
H    2.3155457473   0.7606109802   1.2844996158
H   -1.6143878680   1.7450889215  -0.2122090401
H    4.3846263442   1.5186006205   2.4291674428
H    5.3769100195   0.5957693718   1.3066246994
H    4.3188479753  -0.2396246779   2.4382208740
H   -0.1329264934  -3.6317442683  -0.0073112901
H    1.2414075210  -2.9824403673   0.8723429139
H    1.3194547388  -3.1202707683  -0.8757207465
H   -3.4321046033  -0.9751782346   1.1065282343
H   -4.6274817407   0.9578116027   1.4616222803
H   -3.3058412052   1.9548555586   0.9430073503
H   -5.1321796528   0.3155371800  -0.9040063276
H   -5.1772482435   2.0644410121  -0.6850523533
H   -3.7944613316   1.3146002001  -1.4744164704
*