! 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
I   -0.7964810369  -1.2979839179   1.3103491604
O    0.2703781501   2.5714368726  -0.0878386342
N    0.9297383300   0.5714646699  -0.9601179323
C   -1.4058434690   1.0019184164  -0.6458115287
C    2.3270351250   0.6452359306  -0.9351732043
C    0.0155654549   1.4604397312  -0.5142157108
C   -1.9406360231  -0.1111535635  -0.0011983433
C   -2.2482986719   1.7929562869  -1.4259687599
C    3.0505412343   1.7478133421  -0.4797917078
C    3.0166117546  -0.4770920752  -1.4000960854
C   -3.2804020008  -0.4440504655  -0.1584356796
C   -3.5815387924   1.4625772706  -1.5925607678
C    4.4384958104   1.7088791824  -0.4990271601
C    4.3998445261  -0.4991206965  -1.4143895699
C   -4.0952690499   0.3394041600  -0.9611030216
C    5.1233734907   0.5966366015  -0.9630936712
H    0.5606335110  -0.2776548533  -1.3630089792
H   -1.8468982232   2.6710385094  -1.9156678539
H    2.5536944787   2.6319628878  -0.1161330129
H    2.4651282072  -1.3407084570  -1.7536677464
H   -3.6988013152  -1.3027982518   0.3484528592
H   -4.2172448154   2.0822206534  -2.2103676945
H    4.9868358800   2.5718111555  -0.1435773641
H    4.9116721236  -1.3798045829  -1.7799312629
H   -5.1370783189   0.0727498688  -1.0798262581
H    6.2050692065   0.5823188164  -0.9737481018
*