! 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  -2.1388899772   4.9268559534   0.5497914369
N   -0.7236114292  -2.9570230007  -0.5530485292
N   -0.2291727450  -3.3779605352  -1.7210809312
N   -0.3465273891  -5.0734320135  -0.2647700838
N    0.7976502208  -1.6814414124   2.4661668497
C    0.0629663582  -0.6803110782   0.1659043673
C    1.2946557000  -0.7193733977  -0.7660417982
C   -1.0929054316  -1.5812275983  -0.3461926397
C    2.4254527229   0.2047203477  -0.3349181915
C   -0.4885258994   0.7337352966   0.3071934105
C    3.6427054783   0.0737261088  -1.2422403577
C    0.4751524887  -1.2114358350   1.4675300761
C   -0.6568494167   1.3597629682   1.5353594676
C   -0.8478996997   1.4279879119  -0.8466143556
C    4.7869291945   0.9812316731  -0.8195040724
C   -1.1640878426   2.6491974892   1.6182977912
C   -1.3570848777   2.7130096126  -0.7805058060
C   -0.7874019390  -3.9800994213   0.3057390207
C   -1.5101775025   3.3173624833   0.4577662943
C   -0.0160847729  -4.6485693598  -1.5006363186
H    0.9633837433  -0.4659241417  -1.7761160931
H    1.6661317616  -1.7448573905  -0.8181573378
H   -1.4581637002  -1.1915811149  -1.2945205101
H   -1.9192690337  -1.5492426125   0.3631902089
H    2.7221097139  -0.0211789079   0.6951574166
H    2.0853767128   1.2442845646  -0.3350566404
H    3.3549941175   0.3031116206  -2.2728561788
H    3.9841442251  -0.9658813853  -1.2460771749
H   -0.3917578371   0.8595670583   2.4579427716
H   -0.7277746511   0.9805799212  -1.8251768416
H    5.1237152635   0.7524105000   0.1937541708
H    4.4919042961   2.0324367843  -0.8374950529
H    5.6469565794   0.8717500190  -1.4819230969
H   -1.2823437003   3.1193035392   2.5848358574
H   -1.6268929109   3.2340655962  -1.6887296215
H   -1.1640976972  -3.8818039325   1.3119268461
H    0.3831122351  -5.2985746388  -2.2636812040
*