! 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   6.1851623491   0.8023264230  -0.2533576720
O   -2.3004872708  -0.8311092779  -1.3570202574
N   -2.7589606220   1.5706776649   0.2588858098
N   -2.9285783257   1.8336061080  -1.0396986160
N   -2.6987464479   3.7345797371   0.1032086791
C   -1.9018887331  -0.7999809902  -0.0083829180
C   -2.1576667469  -2.1853939740   0.6914355017
C   -0.3750875186  -0.5869084051   0.1395184442
C   -0.8138768440  -2.6046916794   1.3075445624
C   -0.0240609299  -1.3090295453   1.4323196905
C   -2.8554124224  -3.2580795745  -0.1574843759
C   -2.7703452406   0.2115974195   0.7671810682
C    0.1685940704   0.8384840664   0.0285972352
C   -1.9947349518  -3.8612959352  -1.2656961199
C   -3.3776666465  -4.3735125874   0.7457777777
C    1.6698908628   0.8547307197  -0.0403074428
C   -2.6284995410   2.7148052718   0.9279677580
C    2.3275680982   0.5775430974  -1.2365271373
C    2.4425211960   1.1152544947   1.0874369507
C    3.7115898188   0.5588481211  -1.3126050618
C    3.8289987054   1.1004506669   1.0336324371
C   -2.8772837941   3.1420087061  -1.0893047711
C    4.4529591827   0.8206014350  -0.1707869404
H   -2.8380188626  -1.9886273747   1.5289117058
H    0.0643357164  -1.1695149309  -0.6808514154
H   -0.2722959202  -3.2840771273   0.6445872070
H   -0.9397876593  -3.1239824499   2.2584463661
H   -0.3514662980  -0.7281361093   2.3016322288
H    1.0473115439  -1.4763156641   1.5477141365
H   -3.7246368382  -2.7868136830  -0.6269142169
H   -2.4620210272   0.2638990449   1.8106749911
H   -3.8044462478  -0.1420561558   0.7561073394
H   -0.1484446876   1.4342408045   0.8870071249
H   -0.2309115375   1.3217463320  -0.8664280346
H   -2.4647239887   0.0761508450  -1.6594351876
H   -2.6073835322  -4.4890233202  -1.9166176608
H   -1.5239681987  -3.1070766195  -1.8944384000
H   -1.2049139211  -4.5017261593  -0.8671487653
H   -4.0527733490  -3.9921749293   1.5151537360
H   -2.5642104142  -4.8988052764   1.2523922188
H   -3.9305575994  -5.1186348156   0.1694950413
H   -2.4820128508   2.7573756513   1.9960445023
H    1.7524565067   0.3766757694  -2.1330286554
H    1.9590466732   1.3383045296   2.0312073296
H    4.2030347191   0.3461764329  -2.2526316150
H    4.4105663865   1.3077328099   1.9220204779
H   -2.9758866559   3.6821631420  -2.0178799055
*