! 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    4.0250450014   0.7237763840  -0.1004821840
O    1.3167661777   1.9242482361  -1.1097299813
O    2.4005739184   0.7452086299   1.4295439122
N    0.6897991608  -0.1832912909  -0.6777462756
C    2.1072435786  -0.5334553699  -0.6036052095
C   -0.3105200252  -1.2002919846  -0.7231136232
C   -0.6323010047  -1.7551685521  -1.9711446977
C   -0.9320716596  -1.6335596360   0.4483470886
C    0.4128132548   1.1087447701  -0.9877260306
C   -1.0370964460   1.5149365763  -1.1484815674
C    2.3411479437  -1.9596747760  -0.1227773536
C    2.8234650861   0.4084554982   0.3532938970
C   -1.6159120350  -2.7325988937  -2.0322203545
C   -1.9115647239  -2.6220377784   0.3455151731
C   -1.7725219582   1.5852866553   0.1660873029
C    0.0772000308  -1.3191528625  -3.2187494698
C   -0.5989492126  -1.0920174251   1.8042265848
C   -2.2557456666  -3.1630897485  -0.8778997181
C   -1.2545087662   2.3191592849   1.2307604778
C   -2.9915154191   0.9359948142   0.3288316154
C   -1.9441831859   2.4029947272   2.4312944267
C   -3.6854553985   1.0213299790   1.5278702804
C   -3.1631141320   1.7550964553   2.5839695776
C    4.8497486223   1.5328609113   0.7370827924
H    2.5615314855  -0.4252638329  -1.5932120927
H   -1.5616190479   0.8390675222  -1.8251891000
H   -1.0330754202   2.4977082792  -1.6231378184
H    3.4132001427  -2.1558967811  -0.0915084399
H    1.9387686641  -2.1301522896   0.8750929869
H    1.9023566250  -2.6887538674  -0.8025325339
H   -1.8797026890  -3.1653039026  -2.9895538531
H   -2.4080381225  -2.9659295672   1.2453561439
H    0.0494576445  -0.2383087896  -3.3699669784
H    1.1302587019  -1.6107580355  -3.2075253987
H   -0.3723304282  -1.7777761579  -4.0987506389
H   -0.2705897386  -1.8964321201   2.4659884542
H    0.1809137997  -0.3377709889   1.7830548744
H   -1.4826090541  -0.6447586179   2.2623202269
H   -3.0206508436  -3.9270488621  -0.9373342475
H   -0.3052170838   2.8318039597   1.1261470673
H   -3.4002690303   0.3517046241  -0.4870038663
H   -1.5277322937   2.9760106675   3.2499970424
H   -4.6328627599   0.5088904754   1.6374663132
H   -3.7014442761   1.8204243491   3.5209497985
H    4.3959253320   2.5069200351   0.9216622862
H    5.7815683997   1.6711438337   0.1954397598
H    5.0582419951   1.0450377743   1.6896600090
*