! 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    2.2226695630  -2.8921625694   0.0292887071
O    1.7859303908  -1.6495459168  -1.7734149046
O    2.2777272028   0.8035896445  -0.0316327746
O    0.8405356124   3.3629831196  -0.0447475954
N    0.7217989008  -1.3048378947   0.2524626604
N    0.2045023894  -0.0774243717  -0.0638827699
C    1.0177244881  -1.6839930788   1.6220722618
C   -1.2138425361   0.0547317691   0.0478925996
C    1.7056067017  -3.0152892484   1.3608113641
C   -1.7450476826   0.7137929864   1.1622417556
C   -2.0289407106  -0.5012303767  -0.9429502795
C    1.5941291495  -1.9102664104  -0.6172329612
C    1.0927640697   0.9523193991  -0.2470696538
C   -3.1302555357   0.8118079235   1.2649663582
C   -3.4071613372  -0.3878349522  -0.7956140456
C   -0.8777075917   1.3376114140   2.2148594962
C   -1.4549092711  -1.1930106501  -2.1398093114
C   -3.9551061415   0.2628298376   0.2982671414
C    0.5362245542   2.2431968329  -0.8271747149
C    2.1501692777   3.8775255403  -0.1736644627
H    0.1139628185  -1.8056593174   2.2162952232
H    1.6776502776  -0.9609239849   2.1070453161
H    2.5295384922  -3.2150234710   2.0411293909
H    1.0024958963  -3.8488580486   1.3893413244
H   -3.5629490122   1.3207685397   2.1173398301
H   -4.0567372931  -0.8065360361  -1.5545334332
H   -1.4621024299   1.5602618776   3.1062149560
H   -0.0514651037   0.6979898450   2.5237368651
H   -0.4416675690   2.2803360710   1.8792677449
H   -2.2199782232  -1.3331431738  -2.9022637405
H   -0.6353109413  -0.6299621986  -2.5852410384
H   -1.0671651686  -2.1818235839  -1.8866917924
H   -5.0301628694   0.3439190233   0.3957395908
H   -0.5471250944   2.2133632120  -0.9405727930
H    0.9583984008   2.3260334114  -1.8397342361
H    2.4640816945   3.9322316997  -1.2222870215
H    2.8933228651   3.2987091576   0.3786622927
H    2.1382855178   4.8905025470   0.2309332310
*