! 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   -0.7134398685  -2.6637761399  -0.8371526873
O    2.5590197144   2.4703142751   0.1004224501
O    0.5421187992   3.3199366061   0.5664217028
N   -0.9006295663  -0.4366262197  -0.4191735539
N    1.1582176134  -1.3886411636  -0.9482093701
N   -1.4954945125   1.5758747962   0.2123535890
N    0.8339984225   1.1386032700  -0.1540194635
C    3.3683265783  -2.2265485607  -0.3294683822
C    2.1134855688  -2.4574527143  -1.1595923790
C   -2.2974390789  -0.4443061101  -0.2801355358
C    3.1211263914  -2.2310663059   1.1738383445
C   -2.6569830229   0.8412025961   0.1198003526
C   -0.4304263518   0.8260575389  -0.1104671911
C   -0.1379884462  -1.5959813359  -0.7515299997
C   -3.2703742483  -1.4142181707  -0.4696908186
C   -3.9678240384   1.2115683513   0.3499531641
C    4.3883349257  -1.9725595429   1.9740274995
C   -4.5914134513  -1.0471807167  -0.2403858133
C   -4.9390504473   0.2387509571   0.1636330363
C    1.2358775764   2.3854214212   0.2012731669
C    3.1583831410   3.7121265542   0.4489624247
H    3.8325282883  -1.2798129299  -0.6273305092
H    4.0875042825  -3.0083621501  -0.5888550442
H    1.6536782134  -3.4089329908  -0.8938356688
H    2.3747295580  -2.5146610157  -2.2196003703
H    2.3761151717  -1.4729007447   1.4304356101
H    2.6896422346  -3.1933412970   1.4661307363
H    1.5059615754  -0.4405706530  -0.8045346082
H   -3.0317747215  -2.4170800633  -0.7807796336
H   -4.2211209142   2.2164082049   0.6598974526
H    5.1523909776  -2.7258187683   1.7716340720
H    4.8164920939  -0.9973799020   1.7328700451
H    4.1909323578  -1.9858995919   3.0469352833
H   -5.3671096680  -1.7878660302  -0.3815147230
H   -5.9785363191   0.4848244810   0.3337926281
H    2.9700602745   3.9767227863   1.4902958141
H    4.2279587467   3.5768243151   0.3082063079
H    2.8175489797   4.5244566162  -0.1942366274
H   -1.4109937303   2.5463057073   0.4815245568
*