! 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   1.6383838057  -0.4334001333   2.8609105197
Cl  -7.0097085069  -2.2011368955  -2.8041393535
O    3.2793096701  -0.1590853592   0.4361478803
O    2.5840161493   1.0506490485  -1.2890051664
O   -3.0335972353  -0.5081850011   1.1461631451
N    4.1310252137   2.4941053987   0.6299799284
N    5.0590806077   2.1148790473   1.5096474373
N    6.0073579718   3.1697263967  -0.2215018995
C    2.3905588839   0.8483836027   0.0791492297
C    3.4768896451  -1.0148698444  -0.6847025476
C    2.7465858898   2.1473467181   0.8036707064
C    2.8768956670  -0.2157189641  -1.8514726569
C    0.9392015969   0.4706685131   0.3747502595
C    2.8333998704  -2.3690666216  -0.4863427789
C    0.5263131584  -0.1102414538   1.5730060949
C   -0.0504996768   0.7342851398  -0.5679372297
C   -0.7957999660  -0.4522119157   1.8033250307
C   -1.3813772392   0.4138209455  -0.3618871022
C   -1.7486442151  -0.1929510747   0.8301993780
C    4.7102960938   3.1153098102  -0.3998339494
C    6.1654969289   2.5399213589   0.9594171963
C   -3.9159782220  -0.8917190280   0.1744617919
C   -5.1964346089  -0.3649141231   0.2359081765
C   -3.5823060072  -1.8241828075  -0.7987881664
C   -6.1551148515  -0.7732051070  -0.6778955715
C   -4.5367989062  -2.2232592435  -1.7203824085
C   -5.8168978112  -1.6956395022  -1.6544211825
H    4.5557288396  -1.1371648023  -0.8087413626
H    2.5516247440   2.0638439324   1.8705709380
H    2.1220004989   2.9533123281   0.4184903240
H    3.5738722361  -0.0768965197  -2.6773112678
H    1.9711817072  -0.6927082368  -2.2429716164
H    3.2382667242  -2.8740055829   0.3907521317
H    3.0309522162  -3.0034206391  -1.3523434116
H    1.7513397664  -2.2911323748  -0.3693551671
H    0.2196550700   1.2114704718  -1.5000046201
H   -1.0907063341  -0.9132308823   2.7368207196
H   -2.1106536829   0.6476617184  -1.1262345582
H    4.1566117407   3.5151376898  -1.2337977397
H    7.1256115613   2.4014488329   1.4319616675
H   -5.4502821343   0.3569750765   1.0010831660
H   -2.5897024919  -2.2530905166  -0.8456938469
H   -7.1545441065  -0.3642058539  -0.6260497222
H   -4.2777901640  -2.9497264404  -2.4782022678
*