! 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   1.4370829540   0.8287093227   3.0273165823
Cl  -7.1065749425   1.7710186569  -3.0530593730
O    2.6660312683  -0.8781729226  -0.9730949502
O    3.1981071649   0.5188245597   0.7057867570
O   -3.1337153600   0.5927290679   1.0834486033
N    4.0916154144  -2.2192105618   1.0168778613
N    5.0850460691  -1.6990132117   1.7411404647
N    5.8945195982  -3.1009918906   0.1939220614
C    2.3869581703  -0.5704416371   0.3579973643
C    3.2990208289   0.2468470365  -1.5791861683
C    2.7245527463  -1.8120997300   1.1971194166
C    4.0217740250   0.8568093683  -0.3934220763
C    0.9160479777  -0.2150117213   0.5499875384
C    4.1930182444  -0.2025974335  -2.7056581060
C    0.4135920884   0.3985113989   1.6965897238
C   -0.0076400406  -0.5606082423  -0.4319271805
C   -0.9330567020   0.6860076483   1.8421731646
C   -1.3620085583  -0.3000102378  -0.3070228837
C   -1.8213648560   0.3352117361   0.8371388673
C    4.5889774926  -3.0457146174   0.0933029983
C    6.1448691889  -2.2575058217   1.2152733542
C   -4.0086379788   0.8534514164   0.0662226050
C   -3.6976722347   1.7108247855  -0.9810434280
C   -5.2689212499   0.2822113726   0.1574298119
C   -4.6529703154   1.9873144849  -1.9459711468
C   -6.2289027175   0.5694992013  -0.7995856165
C   -5.9121810562   1.4161333939  -1.8495821914
H    2.5368885768   0.9392422087  -1.9578773297
H    2.0753766604  -2.6356226676   0.9024070414
H    2.5584523241  -1.6220988876   2.2547467509
H    5.0283576049   0.4390397812  -0.2721712081
H    4.1061779868   1.9419396604  -0.4621161648
H    3.6216277180  -0.6649100584  -3.5106336978
H    4.7124331931   0.6594028694  -3.1259034068
H    4.9444745745  -0.9139904791  -2.3597477517
H    0.3348133954  -1.0605587914  -1.3271064669
H   -1.2983201830   1.1713690966   2.7375570450
H   -2.0373431895  -0.6034504105  -1.0958823196
H    3.9711787040  -3.5824076353  -0.6087479007
H    7.1375413742  -2.0565478521   1.5874446687
H   -2.7235374921   2.1771741442  -1.0533242520
H   -5.5060888050  -0.3802282022   0.9798342596
H   -4.4109800669   2.6556988013  -2.7607865781
H   -7.2120195377   0.1256457506  -0.7234371861
*