! 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   2.6461781095  -0.6836508526   2.1811047430
Cl  -0.2017024408   0.0872255525  -2.2872029719
Cl   5.1584099243  -0.1773655454  -2.5358014020
O    0.2098907939  -0.3052721392   0.5764430215
O   -3.1450592491   1.1756858580  -0.7914387360
N   -2.6665611757  -0.6554919902   0.4584545036
N   -2.1510104726   1.5069275012   1.2210438472
N   -1.0108973069   3.1901652382   2.0612411930
C   -3.3340954077  -1.5311522032  -0.5025213560
C   -1.7709433648  -1.3012102041   1.4069889917
C   -4.8127976456  -1.7148214119  -0.1925896198
C   -0.4044692636  -1.5710921000   0.8207156698
C   -2.6887231234   0.6642319675   0.2087011580
C   -5.4703385169  -2.6730510856  -1.1727876418
C    1.3464956326  -0.3187476386  -0.1377297359
C   -2.4558237064   1.5497275718   2.5614515506
C   -1.2873320953   2.5272631485   0.9781582838
C    2.5880462449  -0.4743953126   0.4733539758
C    1.3229613320  -0.1286290047  -1.5172984319
C   -1.7439011922   2.5975364472   3.0548977574
C    3.7677409669  -0.4338504754  -0.2498585869
C    2.4846917860  -0.0778441686  -2.2683105716
C    3.6969806825  -0.2377324144  -1.6186755283
H   -3.2013741087  -1.1464058149  -1.5137836694
H   -2.8294895763  -2.4980923214  -0.4735206508
H   -2.2162119481  -2.2514290807   1.7019468352
H   -1.6662482836  -0.7221758694   2.3212865107
H   -5.3160818361  -0.7455063591  -0.2270906315
H   -4.9253521396  -2.0914741586   0.8276978718
H    0.1815861362  -2.1564977080   1.5350243998
H   -0.4767665739  -2.1486889852  -0.1062697894
H   -6.5314726327  -2.7932793292  -0.9528702486
H   -5.3878589772  -2.3134880872  -2.2002630455
H   -5.0134863916  -3.6638634821  -1.1321665932
H   -3.1608962572   0.8794886840   3.0235190458
H   -0.8848439285   2.7152550053  -0.0047513953
H   -1.7262573753   2.9598705388   4.0708762896
H    4.7201307857  -0.5511451593   0.2479198125
H    2.4414861165   0.0798160348  -3.3367602695
*