! 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   -3.8149327501   0.4977904677  -0.0682467228
O    0.6713865681  -3.0824451326   0.7139152920
O   -1.4917381611  -1.5223126890   0.6549760957
O   -2.4585869817  -0.0651110529  -1.7421713323
N   -0.3161127098   0.3139534435   0.0884487796
C   -1.5387828957   1.1138300619   0.1472075564
C    0.9260734358   1.0104215995   0.0628286703
C    1.3226577204   1.6362809614  -1.1261978746
C    1.7120921855   1.0757557420   1.2208329757
C   -1.9150176503   1.5258170702   1.5619042484
C   -0.4269843681  -1.0168220360   0.3305982380
C   -2.6357289560   0.4182776513  -0.6532107135
C    2.5208763220   2.3421494017  -1.1354340612
C    2.9075213684   1.7872990547   1.1642698130
C    0.5077970551   1.5403882640  -2.3807315754
C    1.3572833866   0.3667484501   2.4946522158
C    3.3091963733   2.4198898792   0.0008412384
C    0.7613964702  -1.8605762454   0.1393294630
C    1.9231312276  -1.7747528851  -0.5666928225
C    2.5825942947  -3.0213952975  -0.4038251523
C    1.7740992283  -3.7675435166   0.3887771363
C   -4.9268314364  -0.0726789520  -0.7577395921
H   -1.3304051329   2.0297527411  -0.4149407741
H   -2.7533719732   2.2209479271   1.5510925389
H   -2.1780625479   0.6770866022   2.1906890950
H   -1.0776410759   2.0524736261   2.0202420881
H    2.8437462453   2.8256936825  -2.0494400296
H    3.5289163008   1.8461011401   2.0497540947
H    0.0021602620   0.5817258710  -2.4742226002
H   -0.2621274266   2.3147052655  -2.4242057384
H    1.1411426333   1.6755876007  -3.2567557498
H    1.7442039949   0.9115697628   3.3554990165
H    0.2872700928   0.2418125616   2.6460236087
H    1.8062211874  -0.6289709295   2.5234998241
H    4.2408975217   2.9704637814  -0.0221063179
H    2.2764101988  -0.9366202961  -1.1435427446
H    3.5306535775  -3.3190402043  -0.8206729500
H    1.8603160124  -4.7653355851   0.7887770434
H   -4.7856428269  -1.1406127522  -0.9237772998
H   -5.1038502486   0.4217173429  -1.7128834355
H   -5.7872556626   0.0777742738  -0.1116498680
*