! 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    5.0481062956   1.8285581245   0.2002410360
F   -5.6523597861   1.7121818054  -0.4080924519
F   -4.0914396493   1.6427135590  -1.9304218852
O   -1.3578720741   1.7425236454  -0.4945036450
N   -0.1680187367   0.0308186614   0.4070546469
N   -4.0106126332  -1.7082437159   0.6471069156
N   -4.7273777493  -0.6717632453   0.2307897277
C    4.4646151414  -1.1202707725  -0.0170357618
C    3.5199109472  -2.3319776075   0.1880068859
C    2.0760535330  -1.8593624964  -0.0573779994
C    3.5077360670   0.0405178824   0.1494355051
C    2.1815718935  -0.3720559782   0.1647002338
C    5.5770649047  -1.1348084534   1.0311366078
C    5.0831246436  -1.1097173778  -1.4182766003
C    1.5484315902  -2.1843345335  -1.4550715481
C    1.1378938257   0.5387481144   0.3211503019
C    3.7758583024   1.3918558619   0.2437965091
C    1.4416462808   1.8936480889   0.4390098816
C    2.7619705887   2.3181242861   0.3873276210
C   -1.3154410849   0.6266120086  -0.0016817894
C   -2.5372393311  -0.1635194872   0.1937993105
C   -3.8567755868   0.2712199585  -0.0526456878
C   -2.6990627180  -1.4582445887   0.6499330032
C   -4.3118923867   1.5869784006  -0.5857742234
C   -4.6629541410  -2.9226850559   1.0839417709
H    3.6072525560  -2.6793494353   1.2200086822
H    3.7953090252  -3.1731807571  -0.4516891593
H    1.4093610063  -2.3293829446   0.6739174804
H    6.3018194308  -0.3346141270   0.8820650061
H    5.1748496348  -1.0423833644   2.0415475420
H    6.1234318628  -2.0791699867   0.9800858932
H    4.3248234101  -1.1264305554  -2.2020625989
H    5.6999717194  -0.2235701332  -1.5764660727
H    5.7227983627  -1.9836551102  -1.5588435651
H    2.1847695826  -1.7622379319  -2.2338076226
H    0.5414806994  -1.7937826738  -1.6119900177
H    1.5070005400  -3.2639242857  -1.6077932545
H    0.6659081793   2.6288568048   0.5853952456
H    2.9958857314   3.3713115873   0.4747301115
H   -0.2370533844  -0.8992480516   0.7876619031
H   -1.9926617434  -2.2089029246   0.9689655582
H   -3.8200487431   2.4386734145  -0.1203836257
H   -4.1818487169  -3.7872989282   0.6332896459
H   -4.6219640692  -3.0119204582   2.1680049484
H   -5.7004024462  -2.8886710492   0.7669553456
*