! 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    0.0138743735  -1.1285213036  -0.4625233271
O   -3.5504512913   0.2297981052   0.3196604647
O   -1.1736758875  -1.5949615429   1.3830037723
O    0.0314530060   1.8105027909  -2.2178160644
N   -0.4476954517   1.5223250728  -0.0086467850
N    1.7606785416   1.4526586562  -0.8012288900
N    3.8410248815   0.8135951697  -1.1285139267
C   -0.1865725664   0.5993646386   1.0974501207
C   -0.8290246317   1.0252940544   2.4095774657
C   -1.8490385728   1.8661989426  -0.2529457386
C   -0.5390396170  -0.8347707705   0.7007012634
C    0.3808917749   1.5967761207  -1.0797860903
C   -0.3891904874   2.4102924255   2.8563244601
C   -2.7025688288   0.7032805846  -0.6248256087
C   -0.0826009029  -2.4527541353  -1.0013255427
C    1.2628902289  -3.1451082416  -0.9632435168
C   -2.7945338262  -0.0621148186  -1.7406899920
C    1.8484207023  -3.3582266949   0.4337722675
C    2.4931196387   1.9614757887   0.2490431871
C    2.6329223475   0.7805716905  -1.6033834931
C   -3.7543138229  -1.0770049899  -1.4558543373
C   -4.1753946746  -0.8468612655  -0.1905247757
C    3.7690666995   1.5566849575   0.0222765553
C    2.3983121382  -2.1205790825   1.0717750656
C    2.1493188301  -1.7181744477   2.3132155913
H    0.8905055341   0.5681923878   1.2730157590
H   -1.9169842209   0.9651145579   2.3639082252
H   -0.5251787163   0.2968424015   3.1635277339
H   -1.8805928867   2.6232488705  -1.0330192668
H   -2.2469326763   2.3414097648   0.6438847003
H   -0.8522102040   2.6632235922   3.8102571916
H    0.6916160327   2.4601387917   3.0010478212
H   -0.6648160907   3.1915008201   2.1466199747
H   -0.4179842799  -2.3349735272  -2.0323529337
H   -0.8379484579  -3.0291629119  -0.4669627268
H    1.9793601333  -2.6031633569  -1.5875300637
H    1.1208933429  -4.1170294410  -1.4429168579
H   -2.2354251489   0.0733369069  -2.6521631714
H    2.6711435110  -4.0744537018   0.3351999200
H    1.1104383793  -3.8295516513   1.0891428740
H    2.0634568665   2.5878994587   1.0122886486
H    2.3139075260   0.2761980981  -2.5017328348
H   -4.0865618646  -1.8686609149  -2.1075294602
H   -4.8923383728  -1.3385296138   0.4473545140
H    4.6414461445   1.7681037838   0.6202850149
H    3.0843984441  -1.5374762245   0.4615391379
H    2.6208275112  -0.8334163748   2.7235039368
H    1.4764451779  -2.2582830915   2.9695874454
*