! 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    1.2603408084  -1.6195987386  -0.9106920625
O    0.1352865701   2.0073807909   0.9891458647
N    2.1224282177   0.2603709260   0.0478591417
N   -0.1622527292  -0.0295700130  -0.1394243562
N   -1.9123171709   1.0572295297   0.4442757206
N   -1.2380758071  -0.7591250368  -0.5703766189
N   -2.7857385166   1.9983328729   0.9324537989
C    3.5573188304  -0.0503145922  -0.0265465810
C   -3.6899847701  -0.5007814571  -0.4271145364
C   -2.2747976457  -0.0921421922  -0.2119317295
C    3.8912139702  -1.2809259981   0.8154498123
C    4.0025757872  -0.2483690264  -1.4744043417
C    4.2704175137   1.1680749572   0.5547524553
C    1.1417315250  -0.5409368100  -0.3717251246
C   -0.5454739026   1.1240171299   0.4963036593
C   -3.8044962743  -1.5309988779  -1.5432546537
C   -4.2859410493  -1.0250977081   0.8829833159
H   -4.2459598103   0.3956514952  -0.7154678714
H    1.8620449692   1.1299623761   0.4941993105
H    3.5594582697  -1.1511830077   1.8468216812
H    3.4306099252  -2.1853116889   0.4208661706
H    4.9702308843  -1.4419127994   0.8314817924
H    3.7326790508   0.6121942645  -2.0887119302
H    3.5645659341  -1.1380326845  -1.9230864538
H    5.0871858478  -0.3583340365  -1.5166454029
H    3.9782581245   1.3484031758   1.5916846826
H    5.3494912245   1.0162864575   0.5393139047
H    4.0558632575   2.0706352613  -0.0212994823
H   -3.4038151262  -1.1559020200  -2.4843382968
H   -4.8528845624  -1.7780611545  -1.7066730542
H   -3.2796371287  -2.4535981396  -1.2981082263
H   -4.2243461210  -0.2876214787   1.6834880206
H   -3.7709735602  -1.9287437664   1.2124462453
H   -5.3389269866  -1.2700630482   0.7420794276
H   -2.6387859826   2.1149409530   1.9276020468
H   -2.6205068839   2.8859464199   0.4740131674
*