! 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  -4.8880767043  -0.7435404026   0.0266996456
Cl   5.3417222493   1.2843768139   0.2660175516
F    1.6146405096  -1.8564739555  -0.8461509921
O    4.2125188236  -1.2346078320  -0.7585294718
O   -4.2952470788   2.1785453669   0.5829288256
O   -3.2050925427   2.6911115346  -1.3015314709
N   -1.2925094000   0.9232695195  -0.1409730248
N   -2.8463266946  -2.8580271846   0.5458242283
C    0.9562943752   0.2028383378   0.1074285974
C   -0.4881574188  -0.1165542174   0.0794145021
C    1.9434759896  -0.6676614385  -0.3307909328
C   -0.9715510496  -1.3899646951   0.3188241844
C    1.3757150835   1.4477328563   0.5797029746
C   -2.3522569974  -1.6309303649   0.3130561608
C    3.2990238391  -0.3588276125  -0.2928376222
C   -2.5985899907   0.7232034768  -0.1179998574
C    2.7121909482   1.7921204633   0.6348707871
C   -3.1776706431  -0.5148690669   0.0901345931
C    3.6682656586   0.8830699863   0.2090583221
C   -3.4026906704   1.9658710204  -0.3637127543
C    4.6658620155  -2.1855910272   0.2030754688
H   -0.3072421681  -2.2151908510   0.5321962063
H    0.6330863062   2.1572477218   0.9165523732
H    3.0091545619   2.7593457298   1.0153005307
H   -2.2238899709  -3.6476090731   0.5504324954
H   -3.8184670816  -3.0615356157   0.3920049678
H    3.8567842507  -2.8346060993   0.5452373492
H    5.1182931380  -1.6995804993   1.0703694891
H    5.4203051842  -2.7962150855  -0.2882953046
H   -4.7989136239   2.9875459341   0.3992557635
*