! 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  -3.2513929234  -2.6163068459   2.0458563351
F    5.5850238877  -0.9293613597   0.2234961815
F    4.3643808057  -0.9822974618  -1.5519995517
F    5.9822728685   0.4168082977  -1.3971860565
F   -5.9674843625   1.0939846830  -0.9526102657
F   -5.2100504417   2.2076399151   0.7189728712
F   -4.4562815386   2.5948860296  -1.2595934302
O    2.7576059450  -1.8200526005   0.7612678480
N    1.1251998286  -0.9937480741  -0.5759735012
N   -1.6880750174  -0.3483447450  -0.7718999252
C   -0.7778211744  -2.3480833486   0.2656680158
C    0.3641226074  -2.2111517915  -0.7297950075
C   -1.8560462965  -1.3165840822   0.1163899612
C    2.7667632076   0.5089654092   0.2746664717
C    2.2279740160  -0.8896536946   0.1733939870
C    4.0700283813   0.8499259743  -0.0967382415
C   -3.0256011881  -1.3629421629   0.8834304226
C   -3.7992743826   0.5900983037  -0.2219936256
C   -4.0077809468  -0.4118586921   0.7167360064
C    1.9401848225   1.4844795106   0.8193964389
C    4.5212596007   2.1508755405   0.0846680923
C   -2.6196145862   0.5790647575  -0.9431659929
C    4.9970798117  -0.1642182140  -0.7023239194
C    2.3987272464   2.7791217623   1.0107207812
C    3.6908118389   3.1117206173   0.6422658758
C   -4.8543968632   1.6270076637  -0.4331557926
H   -1.2163115790  -3.3434387006   0.1502451412
H   -0.3860134992  -2.3186846839   1.2870630079
H    1.0331746738  -3.0617613920  -0.6115188179
H   -0.0156664177  -2.2456477912  -1.7504767073
H    0.7466936971  -0.1672848126  -1.0110533615
H   -4.9128537693  -0.4561299147   1.3084724618
H    0.9304434678   1.2284534402   1.1150952561
H    5.5223825951   2.4350118223  -0.2083320544
H   -2.4023705682   1.3343957384  -1.6874103062
H    1.7443871341   3.5229277411   1.4451647576
H    4.0579809375   4.1194337105   0.7812011352
*