! 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   2.6109020086  -2.3662641547  -2.4115762938
F   -3.2170726471   1.1545122024   2.3066949534
F   -1.2963910326  -2.2158561535  -1.3429409505
F   -2.7759622984  -1.2200708827  -2.5976759080
O   -1.2010836486   1.1090463400  -1.2891074231
N   -0.2164137453   0.8353285932   0.7238086891
N   -4.2706736990  -0.6738468621   1.3963106604
N   -4.1440079072  -1.5263056036   0.3820012264
C   -0.2089557773   0.2924061662   2.0521007640
C   -0.3732152524  -1.1754333193   2.2726555210
C    0.9574190506  -0.5362240769   2.4973318449
C    0.8960010521   1.6939414029   0.3611029401
C   -1.2434432870   0.6882399445  -0.1438869748
C    2.0566756038   0.9879309322  -0.3108843385
C    3.3402775765   1.5542979104  -0.2828554188
C   -2.4433410387  -0.0364673777   0.3310919341
C    3.6183306005   2.8425437038   0.4664123718
C    1.8477023379  -0.2140237720  -0.9783526179
C   -3.0674452584  -1.1479992970  -0.2707872985
C    4.3775458969   0.8705594180  -0.9109850193
C   -3.2727472681   0.2145923859   1.3898705556
C    2.9021250354  -0.8628061890  -1.5966505208
C    3.9368399746   2.5321460518   1.9311029835
C    4.7319994374   3.6824922889  -0.1515819859
C    4.1780406158  -0.3330476432  -1.5682341813
C   -2.6270616639  -1.9316205138  -1.4501996946
C   -5.3834477792  -0.7447488460   2.3163251181
H   -0.6207658261   0.9516850890   2.8095516668
H   -0.4788019359  -1.8083041801   1.4010296456
H   -0.9604557897  -1.4897842868   3.1255542391
H    1.3041264026  -0.3865990547   3.5113522831
H    1.7410353769  -0.7511373875   1.7835678500
H    1.2290701469   2.1744004657   1.2799538106
H    0.5356080107   2.4950491965  -0.2876491374
H    2.7176293491   3.4611552717   0.4385116295
H    0.8670351991  -0.6657532443  -1.0113493587
H    5.3803741288   1.2765407633  -0.8940591328
H    4.0820134814   3.4505691882   2.5030756595
H    3.1405301276   1.9653542006   2.4179549680
H    4.8512267155   1.9405308381   2.0103546479
H    4.5589744573   3.8697197867  -1.2122086819
H    4.7861556636   4.6502253035   0.3487911452
H    5.7139132051   3.2180670114  -0.0476385714
H    5.0052028675  -0.8407234768  -2.0453302580
H   -3.1787597335  -2.8677342155  -1.5446294383
H   -6.0425781175   0.1124875148   2.1942217858
H   -5.9368298927  -1.6516324957   2.0952513618
H   -5.0303484820  -0.7897491427   3.3439924920
*