! 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
Br   2.6727973129   0.6253263765   0.0217220628
O   -0.0614711140   1.8526606538   0.4162880717
O   -2.6170025589  -1.9189589257   0.0968124779
N   -1.3922615752   0.0057499091   0.2654103596
N   -0.3866678541  -2.0578412278  -0.0971566571
C   -2.6051817043   0.8377413292   0.4577963753
C   -3.5017230497   0.8534932144  -0.7787689144
C   -3.3395687828   0.4986820241   1.7461994334
C   -0.1488949301   0.6524260333   0.2560269704
C   -1.5448872019  -1.3483863541   0.0920510629
C   -2.7804051349   1.2818846163  -2.0471870907
C    0.8661040971  -1.5371451374  -0.1282434430
C    0.9992551311  -0.2033727827   0.0436466086
C    1.9834630589  -2.4941071944  -0.3511216703
H   -2.2161519483   1.8459972383   0.5745519102
H   -4.3045249595   1.5651072072  -0.5654920354
H   -3.9871745510  -0.1121060156  -0.9265356363
H   -3.8325721707  -0.4708936528   1.7213059948
H   -2.6618029963   0.5207791803   2.6008263063
H   -4.1058039382   1.2555157326   1.9223494895
H   -2.3049124636   2.2577838010  -1.9296739914
H   -2.0068279349   0.5715008104  -2.3453426562
H   -3.4790829641   1.3575313581  -2.8815295919
H   -0.5109963937  -3.0532786013  -0.2235652590
H    1.6200404683  -3.5146117420  -0.4573268914
H    2.6849765513  -2.4725386171   0.4826925263
H    2.5382023642  -2.2397315754  -1.2542784898
*