! 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    1.2995124694  -1.6397889954  -0.1150300231
O   -2.6613834807   0.5800923060   1.3360859716
O    0.3114260903  -2.7008086490  -1.8238988562
O    1.4044306482   0.4655903152  -2.1880059073
N   -0.1129256364   0.5809610433  -0.5100826125
N    1.2962859885   2.3914179525  -0.9891088967
N    1.2039144895   4.5708676702  -0.6979252672
C   -0.6827598904  -0.6867948720  -0.9548905855
C   -1.5071966552  -0.5682444081  -2.2363388728
C   -0.3035889010   0.9540687515   0.8968783247
C    0.3740060384  -1.7837163832  -1.0472537990
C    0.8838413664   1.0712702663  -1.2767613202
C   -2.6221284162   0.4604786940  -2.1383337321
C   -1.6541797640   1.4772306691   1.2274015311
C    2.3628602244  -2.5982641433   0.0054211394
C    2.2026602968  -3.4123042071   1.2706928612
C   -2.1274480629   2.7213207232   1.4851766991
C    0.9441471586  -4.2800328220   1.3028648075
C    2.5918185615   2.8477887393  -1.0693693903
C    0.5029000401   3.4822623864  -0.7783782789
C   -3.5216712981   2.5766760858   1.7560011590
C   -3.7857512429   1.2555508539   1.6474310175
C    2.5105153675   4.1876305553  -0.8661583549
C    0.9127325678  -5.1506291819   2.5183952919
C    0.0079808721  -5.0758772961   3.4869424947
H   -1.3640653121  -1.0149316911  -0.1640563257
H   -0.8632588656  -0.3420543918  -3.0869257597
H   -1.9441069077  -1.5474074719  -2.4356309404
H    0.4366466527   1.6973433681   1.1823848705
H   -0.0878526681   0.0727480516   1.5068595222
H   -3.3256382173   0.2225596044  -1.3394372993
H   -2.2458909863   1.4693560105  -1.9641633557
H   -3.1874744635   0.4861503554  -3.0703833669
H    3.2841404686  -2.0164756671   0.0421154776
H    2.4038998237  -3.2399440175  -0.8750258621
H    2.2201664115  -2.7519737912   2.1420126407
H    3.0907569992  -4.0460221712   1.3466564484
H   -1.5570541173   3.6365315866   1.4977262956
H    0.9194381023  -4.9075437498   0.4057167387
H    0.0480338203  -3.6544829919   1.2796243396
H    3.4283006723   2.1895143944  -1.2317718383
H   -0.5729027534   3.4113857295  -0.7327070494
H   -4.2255561287   3.3545317628   2.0032265156
H   -4.6841994375   0.6712931050   1.7658192541
H    3.3209172857   4.8983003785  -0.8286505972
H    1.7125360431  -5.8827269930   2.6002220555
H    0.0467310591  -5.7282619605   4.3504569186
H   -0.8062947410  -4.3602474648   3.4555391720
*