! 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   1.6659603037  -0.8127786847  -2.6707578341
Cl  -7.2933117369   3.0419937402   1.1042144328
O    3.1794974124   0.1737124724  -0.3694400107
O    2.4582751033  -0.1499488029   1.7174993148
O   -3.0956865803  -0.2453003000  -1.3195621696
N    4.1357054046  -2.2563003149   0.5937236262
N    4.6458117506  -2.3687998058   1.8221285702
N    6.2794241860  -2.3860416483   0.2896808932
C    2.3163299387  -0.6011270283   0.4073123224
C    3.5942369187   1.3268616291   0.3638664515
C    2.7297003801  -2.0775197807   0.3600559002
C    2.7609501004   1.2308990852   1.6399672582
C    0.8713085655  -0.4717060239  -0.0727586735
C    5.0881925835   1.2945112923   0.6033355954
C    0.4994049634  -0.5527245165  -1.4139353940
C   -0.1549186890  -0.3187761340   0.8551565394
C   -0.8220174479  -0.4483407802  -1.8155972714
C   -1.4853637061  -0.2235798645   0.4844813270
C   -1.8141235928  -0.2809252505  -0.8619080250
C    5.1204152846  -2.2579038915  -0.3084868668
C    5.9318497641  -2.4474624697   1.5911090750
C   -4.0318077277   0.5400813747  -0.7065517077
C   -5.3111302013   0.0188595357  -0.5810524475
C   -3.7528392938   1.8328351169  -0.2822998817
C   -6.3209456387   0.7915021165  -0.0296755112
C   -4.7592618438   2.6008937494   0.2807719671
C   -6.0364483049   2.0762452999   0.4039452750
H    3.3285879091   2.2181790935  -0.2104094239
H    2.4882639127  -2.5092362406  -0.6094362217
H    2.1725605112  -2.6367499600   1.1107753352
H    3.3068037391   1.5177858447   2.5383332551
H    1.8504367266   1.8363544411   1.5785243571
H    5.6363369437   1.1800494516  -0.3322621412
H    5.4103159594   2.2315252537   1.0599512654
H    5.3729153411   0.4807778239   1.2725590210
H    0.0858921003  -0.2804150269   1.9086424216
H   -1.0857328691  -0.5048045257  -2.8635988688
H   -2.2458951771  -0.1161662641   1.2467566336
H    4.9455879215  -2.1756202117  -1.3698794221
H    6.6475728796  -2.5600269780   2.3910853290
H   -5.5234416749  -0.9868541395  -0.9202570698
H   -2.7623859076   2.2565423741  -0.3898332898
H   -7.3184739312   0.3839452717   0.0636012186
H   -4.5410751809   3.6069321556   0.6117150435
*