! 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   1.7102135630  -0.6659574386   2.7241307496
Cl  -7.6413471203  -0.3756716848  -1.9703419219
O    3.4818383060  -0.1015943184   0.4414256931
O    2.7151457449   0.9166216960  -1.3754925474
O   -2.5846559224  -1.9227022903   0.5439973994
N    3.7491197724   2.6563778607   0.6451520165
N    4.6258939704   2.4876264036   1.6364788165
N    5.5511866995   3.6514727089  -0.0372678699
C    2.4392426760   0.6906994912  -0.0250454977
C    3.9581458056  -0.9105595313  -0.6292371636
C    2.4481661276   2.0450745272   0.6872214992
C    3.3403127473  -0.2527874682  -1.8731846253
C    1.0807930673   0.0117277754   0.1490352116
C    3.5725758248  -2.3640147916  -0.4613753240
C    0.6897054037  -0.6265070915   1.3253405589
C    0.1619874857   0.0178119927  -0.8965148339
C   -0.5440660396  -1.2431350995   1.4484833930
C   -1.0729013983  -0.6018644573  -0.8075422034
C   -1.4211401310  -1.2382994592   0.3747649443
C    4.3159961559   3.3437821276  -0.3497877033
C    5.6878258315   3.1024572410   1.1865011135
C   -3.7325391586  -1.5123978261  -0.0753447622
C   -4.1221708051  -0.1796162412  -0.1025656397
C   -4.5433522717  -2.4948097495  -0.6229693359
C   -5.3261577994   0.1696203240  -0.6925859831
C   -5.7541226444  -2.1474466790  -1.2011220025
C   -6.1345056185  -0.8157073479  -1.2381049358
H    5.0472024712  -0.8198255833  -0.6385520078
H    2.1618543298   1.9401827935   1.7312670998
H    1.7214344478   2.7038367713   0.2117814986
H    4.0836548790   0.0398453634  -2.6144780459
H    2.6129188476  -0.9132045916  -2.3587444737
H    3.9684545672  -2.7725312261   0.4685824647
H    3.9847617154  -2.9532304842  -1.2825586694
H    2.4897708567  -2.4993249520  -0.4635743049
H    0.4171360260   0.5123556557  -1.8236380747
H   -0.8249872522  -1.7332902000   2.3713901189
H   -1.7384339294  -0.5879349170  -1.6603463551
H    3.7966187861   3.6055032661  -1.2578341946
H    6.5971295736   3.1632308684   1.7642667460
H   -3.5052441372   0.5933190531   0.3377459912
H   -4.2354190326  -3.5319973720  -0.5939027974
H   -5.6299683817   1.2072943743  -0.7129658458
H   -6.3865137753  -2.9155385688  -1.6249413675
*