! 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    4.8127564414   1.9458459062   0.2227249689
F   -1.8219131409  -1.9108501166   1.3946852382
F   -1.9614702254  -2.2994461710  -0.7418433574
O   -1.6265621452   2.5120246440  -0.3748603497
N   -0.5304743432   0.5520896092  -0.0680997459
N   -5.1409747421   0.5006659022   0.0239459912
N   -4.7282822951  -0.7427478934   0.2148873634
C    4.0098840964  -0.9524631959   0.1613110219
C    2.9508116260  -2.0715972840   0.3233602684
C    1.5975842366  -1.5167724380  -0.1522154891
C    3.1383529567   0.2837694958   0.1075388988
C    1.7897915370  -0.0263550931  -0.0087248033
C    4.9646827551  -0.9533480110   1.3554466074
C    4.8142584683  -1.1081978385  -1.1323401805
C    1.2538281478  -1.8986386470  -1.5933292162
C    0.8089893313   0.9703904707  -0.0357169773
C    3.5108428254   1.6132693378   0.1386514341
C    1.2184867473   2.3037484596   0.0096421233
C    2.5687659109   2.6184639518   0.0867388290
C   -1.6501628893   1.3054837954  -0.1858926654
C   -2.9546221587   0.6223158673  -0.0594323250
C   -3.4132806052  -0.7000648233   0.1706783274
C   -4.1263839480   1.3506541407  -0.1427374560
C   -2.7089794216  -1.9910099425   0.3577331490
C   -6.5518347689   0.8201624134   0.0304972990
H    2.8717600344  -2.3363373441   1.3803261959
H    3.2347550337  -2.9810756198  -0.2102186037
H    0.8051087760  -1.8936704233   0.5022530654
H    5.4384226673  -1.9328681649   1.4518006099
H    5.7622743863  -0.2181624890   1.2519531878
H    4.4367152544  -0.7505144506   2.2888244257
H    5.5173542308  -0.2850265229  -1.2676358191
H    5.3933380833  -2.0338356198  -1.1107025541
H    4.1729118741  -1.1409242166  -2.0134585621
H    0.3464181483  -1.4067880682  -1.9457732497
H    1.0992253190  -2.9752243783  -1.6781360267
H    2.0547072273  -1.6225550977  -2.2797217448
H    0.5050973518   3.1096257492  -0.0119299958
H    2.8773103213   3.6555551347   0.1157366267
H   -0.6529292995  -0.4314457530   0.0953044878
H   -4.2863426573   2.4039947362  -0.3052461068
H   -3.4028557181  -2.8087667409   0.5526625195
H   -6.8376977671   1.2865158681  -0.9095778748
H   -7.1115554824  -0.1010700774   0.1563464544
H   -6.7833800180   1.4944769450   0.8522695498
*