! 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    4.8394671602   1.6935951462  -0.6552112104
F   -2.2656422875  -1.8382104468  -1.8504415289
F   -2.5093675951   0.1687002807  -2.6631311286
O   -0.9266177097   0.7766264882   1.7986502651
N   -0.5557546900   0.5482365508  -0.4205253407
N   -4.8951019289   0.0442649250   0.9678233283
N   -4.8020447379  -0.4132669241  -0.2716086403
C    3.9466612675  -0.6670058025   0.9639651454
C    2.8613302389  -1.4401681023   1.7507993076
C    1.5096719206  -1.2187919073   1.0471336371
C    3.1091214812   0.3419438308   0.2081435378
C    1.7486695152   0.0499120094   0.2699949632
C    4.9495455929  -0.0241283669   1.9219299730
C    4.6897768715  -1.5797351285  -0.0176544823
C    1.0870102682  -2.3720895435   0.1375765599
C    0.8253210731   0.8450361687  -0.4038842431
C    3.5269234387   1.4167247856  -0.5521798264
C    1.2781390759   1.9329756401  -1.1432392576
C    2.6311176509   2.2207881305  -1.2290252949
C   -1.3474512750   0.5423775785   0.6763968289
C   -2.7736528020   0.2295680430   0.4661817389
C   -3.5312853403  -0.3112333013  -0.6009016358
C   -3.7143790706   0.4341267525   1.4553939604
C   -3.1491320316  -0.8086164049  -1.9451441444
C   -6.1710663414   0.0717239501   1.6477300968
H    2.8022266083  -1.0359489921   2.7643301845
H    3.1103686164  -2.4990727734   1.8491921555
H    0.7282464750  -1.0753100962   1.7944442852
H    5.3955040038  -0.7870200455   2.5637802718
H    5.7656959550   0.4728308845   1.3975152583
H    4.4677802218   0.7104993286   2.5694432440
H    5.4063228607  -1.0205818022  -0.6216164786
H    5.2460702066  -2.3487385232   0.5227820523
H    4.0081394844  -2.0864823549  -0.7020701097
H    0.9574950291  -3.2864871661   0.7189444233
H    1.8288125724  -2.5733549872  -0.6363490332
H    0.1387488056  -2.1652066769  -0.3600756559
H    0.5668927214   2.5634319113  -1.6621871965
H    2.9815025719   3.0631877238  -1.8110399700
H   -0.9971382625   0.5846893024  -1.3254418123
H   -3.6087453870   0.8320365734   2.4518710185
H   -4.0182383095  -1.1339561205  -2.5163082333
H   -6.1452390082  -0.5656489830   2.5290976406
H   -6.4202245914   1.0877946289   1.9456144034
H   -6.9307923323  -0.2953228650   0.9651939746
*