! 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  -5.3187741290  -0.7185113770  -0.2160287173
O    3.1501679609   1.3272486587   0.9529325021
O    2.5898882094  -2.4339086038  -1.3629937213
N    2.5253795163  -0.4250877800  -0.3169057721
N    0.7000431129  -1.9096014029  -0.2124164298
N   -0.9022127706  -3.0322404651   0.7938935460
C    2.0158808152   0.5299848945   0.7158737039
C    3.8445962162   0.0177655398  -0.8263947369
C    3.8640989611   1.4332886953  -0.2535382282
C    0.8657217719   1.3681201556   0.1533686196
C    1.6650006397  -0.1289167670   2.0410887918
C    4.9777284120  -0.8129740008  -0.2282816723
C    3.9222512575   0.0624207859  -2.3452205991
C    0.4115908991   2.5070873467   1.0561021645
C    2.0249855299  -1.6104572939  -0.6755074899
C   -0.8182096851   3.2223442806   0.4852473775
C   -1.9835447603   2.2898219965   0.2997545172
C   -0.4796548565  -1.5106238688  -0.7956097943
C    0.3840254105  -2.8478097738   0.7182819308
C   -2.3783277400   1.8678903857  -0.9661746541
C   -2.6567159253   1.7691118714   1.4030836456
C   -1.4523711133  -2.2086874632  -0.1498215430
C   -3.4064216702   0.9513858976  -1.1368266785
C   -3.6843575080   0.8513206599   1.2554115947
C   -4.0491852582   0.4480417970  -0.0193853478
H    4.8739045335   1.7827678827  -0.0383314258
H    3.3964472385   2.1499718690  -0.9405351513
H    0.0183192202   0.7059916506  -0.0163756216
H    1.1414041672   1.7667558423  -0.8282344000
H    1.7024968999   0.6171335478   2.8346283189
H    2.3791961597  -0.9118405332   2.2969261408
H    0.6617289163  -0.5483737956   2.0478835698
H    4.9621232424  -0.7822403412   0.8622315296
H    5.9391001283  -0.4164678155  -0.5586547660
H    4.9267770713  -1.8540153951  -0.5415950434
H    3.0405545899   0.5398257054  -2.7752876438
H    4.7923282064   0.6528600432  -2.6387534022
H    4.0324488900  -0.9239518761  -2.7894129895
H    0.1648345608   2.1298794760   2.0520704329
H    1.2134258352   3.2361809507   1.1905876978
H   -0.5615942550   3.6843605333  -0.4713343665
H   -1.0953617656   4.0368898551   1.1589802774
H   -0.5167691866  -0.8064241690  -1.6093740613
H    1.1361515760  -3.3367402284   1.3181856976
H   -1.8712738049   2.2533583492  -1.8428534311
H   -2.3754234104   2.0784488687   2.4030905780
H   -2.5168366464  -2.1643459748  -0.3174395944
H   -3.6944949303   0.6335545981  -2.1300685452
H   -4.1925220091   0.4564989895   2.1250624937
*