! 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   4.8287521678  -1.8033948983  -1.9396549653
N   -3.2764939085   0.1129946767  -0.6432540695
N   -3.8622289385   1.2767484783  -0.3497274923
N   -3.8563294360   0.9401791262  -2.5626892540
N   -0.0284118013  -1.1741640644  -1.5833732557
C   -1.1914953108  -0.4134621178   0.6309408637
C   -0.7357674973  -1.3086409034   1.8069972081
C   -2.6965419874  -0.7081022309   0.3856904015
C   -0.9878385656   1.0705707008   0.8978427933
C    0.6713123377  -1.0440353509   2.3421485939
C    1.7520620683  -1.2310641897   1.3158169514
C   -0.4923082964  -0.8251730350  -0.5905500891
C   -1.4715263540   1.6127196437   2.0862745969
C   -0.3766725966   1.9135718773  -0.0214457431
C    2.4284162339  -0.1427659320   0.7758611529
C    2.0670634630  -2.5038501133   0.8457353529
C   -1.3363126095   2.9650818237   2.3526933019
C   -0.2442935667   3.2709246425   0.2426832260
C   -3.2782087526  -0.0736114082  -1.9681804289
C   -0.7209300232   3.8013765135   1.4302023619
C    3.3759222373  -0.3073294832  -0.2239680910
C    3.0091995077  -2.6894721643  -0.1511088100
C   -4.1938149358   1.7356333466  -1.5274126218
C    3.6514840860  -1.5825625094  -0.6849870435
H   -0.8293890719  -2.3532812122   1.5002745996
H   -1.4456172866  -1.1737207650   2.6256544835
H   -2.8314484665  -1.7568013182   0.1219122461
H   -3.2493214991  -0.5252535006   1.3053285394
H    0.8291563976  -1.7312174748   3.1769268883
H    0.7261999461  -0.0378274836   2.7610009361
H   -1.9612151489   0.9841377652   2.8200776544
H    0.0081467200   1.5270048997  -0.9566839471
H    2.2126284248   0.8573213057   1.1312450423
H    1.5649771274  -3.3721621537   1.2566870758
H   -1.7147119957   3.3668202495   3.2837186661
H    0.2355021494   3.9105483398  -0.4867377812
H   -2.8653078767  -0.9504508327  -2.4417870850
H   -0.6154444881   4.8583323182   1.6378327784
H    3.8880922735   0.5522019127  -0.6352267227
H    3.2393322442  -3.6852345419  -0.5057131810
H   -4.7058674902   2.6778199225  -1.6467831208
*