! 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
Cl   3.3274149316   0.6427241343   1.2956538077
Cl  -5.3564996387  -0.6517851319  -1.2499320634
O    0.3242944282   0.5363140990   2.0739392598
N    1.3816739079  -3.2902646887   1.3432203384
N    2.1711342636  -2.6710449487  -0.7897514689
C    0.2975347148   0.2580834263   0.6997825770
C   -1.1403773927   0.0728401236   0.1984435874
C    1.0454711946   1.3733125896  -0.0380284819
C    0.9603486661  -1.0989072556   0.5222262136
C   -1.3931061644  -0.2771066303  -1.1275095776
C   -2.2169420473   0.1814100353   1.0671695337
C    2.4041914507   1.6160949534   0.1968386659
C    0.3870555388   2.2601295491  -0.8861938870
C    0.8546450919  -2.0834022698   1.4955805681
C    1.6460426208  -1.4651692674  -0.6255588594
C   -2.6811523689  -0.4935037692  -1.5813954634
C   -3.5173450345  -0.0380905932   0.6285982884
C    3.0776990869   2.6541690420  -0.4277364406
C    1.0458823330   3.3107442775  -1.5073492436
C   -3.7404316663  -0.3727071062  -0.6933803880
C    2.3982489099   3.5027609911  -1.2870079066
C    2.0156532274  -3.5263136248   0.2064535201
H   -0.5831044256  -0.3801233466  -1.8383791536
H   -2.0704165891   0.4280312045   2.1092027667
H   -0.6710571199   2.1423005396  -1.0704164773
H   -0.0094200476   1.4290166567   2.2225810438
H    0.3321213514  -1.9035052824   2.4270399423
H    1.7918749473  -0.7654425598  -1.4424001570
H   -2.8514260771  -0.7567625543  -2.6161453287
H   -4.3404755437   0.0499668477   1.3243464199
H    4.1310616622   2.8053391782  -0.2352459560
H    0.4944312546   3.9741339357  -2.1596119613
H    2.9292103396   4.3124879806  -1.7691746237
H    2.4477088987  -4.5120008697   0.0806067229
*