! 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   -5.9390618841   1.0968917205  -0.0825375000
F   -5.0159387065   0.6730898611  -2.0114255362
O   -1.9444510946   2.0947705879   0.0041434720
N   -0.2886266092   0.5430741830   0.1747110367
N   -3.5886957177  -2.0423626798   0.6584249145
N   -4.5303795042  -1.2549400188   0.1621006329
C    3.7725880318  -0.7984270642  -0.5729257270
C    2.4638699593  -0.7950618041   0.2548604379
C    4.3990425835   0.3565325650   0.2417963565
C    3.0020717115  -1.0005618200   1.6923666630
C    4.3305149181  -0.2059543862   1.6842398800
C    2.0971296342   0.6655203129   0.1511555831
C    3.2979151244   1.3745944747   0.1424621747
C    4.5580104119  -2.1059012647  -0.6429911452
C    0.8729025617   1.3255937529   0.1341993285
C    3.3185679449   2.7547869648   0.1031844709
C    5.8814634674  -1.8882947619  -1.3701820833
C    3.7404199272  -3.1905647182  -1.3363361681
C    0.8881567917   2.7262797792   0.0758529159
C    2.0940552954   3.4137854986   0.0596950598
C   -1.5870282881   0.9338521165   0.1287435574
C   -2.5693620372  -0.1560490400   0.2389922967
C   -3.9402393980  -0.1059172665  -0.0921280243
C   -2.3985514048  -1.4391645659   0.7266897967
C   -4.7370176100   0.9892354513  -0.7123598225
C   -3.9028494702  -3.3921360074   1.0737412263
H    3.5673201902  -0.4717136773  -1.5993795202
H    1.7018934302  -1.5148157093  -0.0471119528
H    5.3851279566   0.7073041801  -0.0597419570
H    3.1708431327  -2.0601427898   1.8921024017
H    2.2977575564  -0.6436007104   2.4441089795
H    4.3530110254   0.5903817170   2.4283797467
H    5.1844745469  -0.8549666600   1.8859010117
H    4.7892465490  -2.4569412072   0.3677004530
H    4.2484116461   3.3095649327   0.0973238608
H    6.5221999917  -1.1741839158  -0.8505201095
H    6.4417202303  -2.8213895788  -1.4537021347
H    5.7198972572  -1.5106788506  -2.3830292545
H    3.4462215525  -2.8833331994  -2.3431173563
H    4.3153104019  -4.1138481973  -1.4307956876
H    2.8298471936  -3.4351939705  -0.7866233147
H   -0.0285920735   3.2899961745   0.0383913477
H    2.0674955071   4.4948814373   0.0088110339
H   -0.1190874939  -0.4502152332   0.1836215543
H   -1.5390216315  -1.9469526907   1.1349671772
H   -4.2447887343   1.9576049353  -0.6918002569
H   -3.3186804279  -4.1097422436   0.5018730514
H   -3.6958077864  -3.5201930169   2.1339550791
H   -4.9586516154  -3.5667052016   0.8930049234
*