! 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   4.9882827370   1.2853623015   1.8129060676
O   -0.6161455786  -0.5080350476   1.0184013718
N   -0.7429994288  -1.9115747263  -1.5606555964
N   -0.0959168731  -2.6382071296  -0.6471640353
N   -0.5484691892  -3.8869621330  -2.4393615254
C   -1.5135751668  -0.0916873170   0.0232797364
C   -2.9937962758  -0.5297062661   0.2907061379
C   -1.6248573849   1.4501116906   0.0746173842
C   -3.7937093060   0.4715821620  -0.5564398949
C   -2.9777647352   1.7766111038  -0.5748040598
C   -0.9909340623  -0.4939771810  -1.3702523253
C   -0.4846722673   2.2881582746  -0.5113198144
C   -3.3334096463  -0.3409349201   1.7743730836
C   -3.3451612602  -1.9702302921  -0.0697318244
C    0.8795075664   2.0348878875   0.0721886330
C   -1.0023293681  -2.6677667323  -2.6257426456
C    1.1178223505   2.1728377817   1.4383658821
C    1.9487926258   1.6753421196  -0.7406823460
C    2.3719035491   1.9477209749   1.9797322964
C    3.2149768955   1.4425353367  -0.2194198343
C   -0.0072697137  -3.8178331420  -1.2118534560
C    3.4144230537   1.5767207484   1.1425168588
H   -1.6826043800   1.7000262462   1.1374720959
H   -4.8006508392   0.6115887735  -0.1585148030
H   -3.9233652912   0.0896425660  -1.5726927633
H   -2.8395424669   2.1307715773  -1.5995226195
H   -3.4778194973   2.5849133817  -0.0399092205
H   -0.0449284909   0.0142194197  -1.5557987559
H   -1.6793101120  -0.1878189411  -2.1574126646
H   -0.7493588241   3.3374706998  -0.3431515781
H   -0.4433375094   2.1762182919  -1.5981664922
H   -3.1676752839   0.6743980803   2.1365115081
H   -4.3906288745  -0.5629542366   1.9340610130
H   -2.7598681432  -1.0147078085   2.4116391790
H   -2.7207515832  -2.6933548308   0.4588636219
H   -4.3790365157  -2.1766953459   0.2171604199
H   -3.2778368798  -2.1738349168  -1.1382424039
H   -0.3218910139  -1.4110695460   0.8212082321
H   -1.5186381640  -2.2955537416  -3.4969428820
H    0.3130871132   2.4624852784   2.1030034745
H    1.8034012590   1.5740558097  -1.8101372733
H    2.5329100704   2.0586860733   3.0437886079
H    4.0292206215   1.1614254758  -0.8738926663
H    0.4683049809  -4.6510817423  -0.7185205318
*