! 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  -0.1123347123   2.9312979441   1.9468244630
Cl   0.8500574003   4.6612625802  -0.5022265706
F    5.2192112992  -3.2247624973  -0.2316775456
F   -1.6322310846  -0.2274079115   2.4984161037
F   -2.2843694658  -2.2667462575   2.0939692357
O   -0.2098696585  -0.8253668631  -1.9431260910
N   -0.0808809259  -1.7818281318   0.0964552790
N   -4.0853542283   0.1832972210  -1.0039814507
N   -4.0953362164  -0.0734586086   0.2958482346
C    2.2654984209  -1.1462110288  -0.1619013908
C    1.2812363373  -2.1285924754   0.0060319082
C   -2.1162734958  -0.6769354018  -0.5933472377
C    1.9287141338   0.2907068719  -0.2304169597
C   -2.9189523716  -0.5967669693   0.5702249298
C   -0.7355344611  -1.1008175925  -0.8777787581
C   -2.9276322488  -0.1503433130  -1.5785502715
C    3.5973650242  -1.5371897985  -0.2609307630
C    1.6461488294  -3.4649038124   0.1086368293
C    1.1721298144   0.8871430661   0.7717061699
C    2.3620825882   1.0672081683  -1.3004080067
C    3.9276413072  -2.8723836029  -0.1533276530
C    2.9752278748  -3.8503151779   0.0441773159
C   -2.6619917201  -0.9529839016   1.9867932255
C   -5.2185197988   0.8226883816  -1.6344909940
C    0.8365241889   2.2286051485   0.6935163783
C    2.0363927709   2.4093315373  -1.3767731109
C    1.2649258310   2.9944575100  -0.3848789594
H   -0.6096862281  -2.2029560051   0.8434115548
H   -2.7459663316  -0.0015549254  -2.6306414668
H    4.3766611763  -0.7963109189  -0.3881383504
H    0.8789164398  -4.2185151289   0.2324837621
H    0.8441593310   0.3115400427   1.6252566164
H    2.9446000566   0.6215076889  -2.0958814173
H   -3.5451229739  -0.8009340035   2.6070651116
H    3.2566090375  -4.8912879220   0.1306688015
H   -5.0160796489   1.8790097131  -1.8023368681
H   -5.4332964807   0.3421834991  -2.5855019114
H   -6.0809860905   0.7218105142  -0.9831822379
H    2.3717556210   3.0017256949  -2.2169951492
*