! 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
F    4.8176405147   1.8893421597   0.3089385151
F   -2.0250622057  -1.4756340914   2.0122218869
F   -1.7997353563  -2.3227819695   0.0180225197
O   -1.6167097966   2.5420313145  -0.0871161942
N   -0.5398067834   0.5449546122   0.0350990351
N   -5.1049328692   0.4090623993  -0.3617854071
N   -4.7165761435  -0.7588190934   0.1270115127
C    4.0033829725  -0.9782060983  -0.1027584850
C    2.9547111928  -2.1119991672   0.0056253563
C    1.5738540816  -1.5156094229  -0.3186979465
C    3.1343650749   0.2503326527   0.0567954207
C    1.7804587401  -0.0472811583  -0.0341281894
C    5.0523338273  -1.1197201945   1.0002462023
C    4.7004639073  -0.9703430713  -1.4669071294
C    1.1254271450  -1.7711641793  -1.7589005508
C    0.8033787704   0.9437937979   0.1024199802
C    3.5120933022   1.5641949376   0.2509365228
C    1.2186650714   2.2570389571   0.3292490714
C    2.5710280105   2.5619469186   0.3942417067
C   -1.6485028950   1.3228163204  -0.0320015952
C   -2.9491124947   0.6269768492  -0.0555624961
C   -3.4183667551  -0.6549137284   0.3184365474
C   -4.0939560467   1.2719933679  -0.4818346719
C   -2.7258054496  -1.8283641741   0.9023670934
C   -6.4924978242   0.6264961232  -0.6974135804
H    2.9445127867  -2.4891190805   1.0307967556
H    3.2009374374  -2.9579586744  -0.6396150740
H    0.8290976868  -1.9500657914   0.3555237408
H    5.8468905441  -0.3786796678   0.9164874097
H    4.6057418374  -1.0264684993   1.9917152923
H    5.5219074580  -2.1041686758   0.9421313811
H    3.9910270544  -0.9055604612  -2.2924559795
H    5.3881582184  -0.1279992977  -1.5582816107
H    5.2822720957  -1.8846640545  -1.6027067278
H    0.9825017597  -2.8390992653  -1.9295469175
H    1.8644992789  -1.4151155867  -2.4772202069
H    0.1831463260  -1.2762980795  -2.0004669140
H    0.5070967269   3.0551105991   0.4555938992
H    2.8838143680   3.5846444321   0.5617556291
H   -0.6784574239  -0.4478668596  -0.0478945628
H   -4.2342787049   2.2706459509  -0.8621572866
H   -3.4195318017  -2.6308886923   1.1518514320
H   -6.7980953310  -0.0507637745  -1.4919606062
H   -7.1170133480   0.4625119315   0.1777572336
H   -6.6172059082   1.6506574721  -1.0354546689
*