! 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   -4.5861473080   0.5190787515  -0.0110194630
O   -1.2671409866  -0.6593336273  -0.5426769399
N   -2.1776215121   1.4632997801  -0.7031405887
N   -2.5969954437   1.5249994929  -1.9703674045
N   -1.8978840867   3.5343584055  -1.2762012246
C   -3.8483414836  -1.4649570780   1.0936690327
C   -3.5838251970  -0.4618509004  -0.0525608050
C   -2.1965266023   0.2167824948   0.0253332321
C   -2.7651798718  -2.5438741740   1.1617255169
C   -3.9335659856  -0.7580688394   2.4489962819
C   -5.1861221677  -2.1540320311   0.8062010648
C    0.0655139300  -0.4937137280  -0.3253947225
C   -1.7636422258   2.6688271580  -0.3032927983
C    0.9079529651  -1.0792774075  -1.2651601221
C    0.6138643410   0.1633402359   0.7692517824
C   -2.4122351879   2.7833510858  -2.2710062050
C    2.8520793978  -0.3811049447  -0.0004998770
C    2.2789418452  -1.0243983632  -1.0996301016
C    1.9924744676   0.2120274488   0.9201804725
C    4.3159151812  -0.3453569002   0.1862863948
C    4.8750802529  -0.4901480901   1.4575284829
C    5.1755804537  -0.1778990343  -0.9009009275
C    6.2500671168  -0.4690757428   1.6363112778
C    6.5508539895  -0.1584226450  -0.7223616914
C    7.0944179749  -0.3043013776   0.5467615940
H   -3.6144160453  -1.0157234728  -1.0008507030
H   -1.9605797905   0.4727668974   1.0612470469
H   -2.6156075882  -3.0395426063   0.2007629542
H   -1.7996758153  -2.1640294574   1.4984872456
H   -3.0639240445  -3.3120142307   1.8781044948
H   -2.9837534245  -0.3108540356   2.7519523563
H   -4.1979314822  -1.4776936321   3.2266778721
H   -4.6910555710   0.0257722475   2.4628601030
H   -5.4124889207  -2.8818079067   1.5882443202
H   -5.1610965824  -2.6950659532  -0.1431496528
H   -6.0153000835  -1.4478942591   0.7663303354
H   -4.7027562335   0.8816782243  -0.8950661070
H   -1.3848889914   2.8644571265   0.6875910715
H    0.4822436664  -1.5919010191  -2.1185591507
H    0.0028922927   0.6355119557   1.5265595302
H   -2.6580448273   3.1782896672  -3.2443575878
H    2.9096851202  -1.5114780664  -1.8326172738
H    2.3956164858   0.7398560023   1.7753177768
H    4.2316794771  -0.6441464603   2.3152153601
H    4.7690059402  -0.0424624146  -1.8957228943
H    6.6622906997  -0.5919559561   2.6296823131
H    7.1997145084  -0.0225360478  -1.5781075679
H    8.1677068121  -0.2904818926   0.6856093322
*