! 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    2.9128964465  -1.6193604897   2.1390159196
F    2.3076672569   0.4039120907   2.6767203409
O    0.5600015802   0.2375986473  -1.6097775747
N    0.5772222417  -0.9323692286   0.3270799608
N    4.5683363215   0.9269823333  -0.9493658386
N    4.6634416215   0.5817929005   0.3262934758
C   -3.2223904511   1.2523623579  -0.5716643183
C   -1.9192910520   1.0418747876   0.2364290325
C   -4.0368511259   0.2706094214   0.2990155983
C   -2.3972044023   1.4334053851   1.6558479543
C   -3.8538331708   0.9086279341   1.6976302630
C   -1.8278701662  -0.4619905743   0.2328876217
C   -3.1429159688  -0.9388558568   0.2769241750
C   -3.1573215767   0.9717044522  -2.0708928124
C   -0.7698665763  -1.3509555814   0.2962533444
C   -3.4231214712  -2.2857220126   0.3844319603
C   -2.3163744465   2.0307094791  -2.7772308376
C   -4.5557274268   0.9211574058  -2.6791748101
C   -1.0477757744  -2.7192047015   0.3835492359
C   -2.3535183786  -3.1790422064   0.4321187863
C    1.1586753326  -0.1667593485  -0.6258629461
C    2.5805731443   0.1748246546  -0.4290190873
C    3.4773911280   0.1213439101   0.6654851979
C    3.3460743616   0.7121109177  -1.4440378168
C    3.2999237887  -0.3045691558   2.0754646664
C    5.6985646253   1.5024638831  -1.6431033011
H   -3.5934574150   2.2763639335  -0.4336886485
H   -1.0403881168   1.5848090445  -0.0987286519
H   -5.0763295249   0.0954472679   0.0249866892
H   -2.3637446698   2.5179899620   1.7741401971
H   -1.7650596686   1.0050499583   2.4344511865
H   -4.0277730835   0.1922686441   2.5013699922
H   -4.5648173204   1.7255471057   1.8338177647
H   -2.6793030089  -0.0000618580  -2.2341180946
H   -4.4437962244  -2.6452262648   0.4336561380
H   -1.2950220173   2.0610439908  -2.3984643216
H   -2.2579423903   1.8339538676  -3.8498742324
H   -2.7500847143   3.0266063075  -2.6517586739
H   -5.0999222449   1.8530466678  -2.5006540479
H   -4.5084954001   0.7737287525  -3.7600608812
H   -5.1554061907   0.1061353433  -2.2708433827
H   -0.2274455154  -3.4267686093   0.4114431859
H   -2.5390698742  -4.2432523788   0.5016356662
H    1.1739731842  -1.4333607956   0.9658688649
H    3.0929190105   0.9413422059  -2.4667084688
H    4.2195627462  -0.1940298479   2.6499694525
H    5.5050079051   2.5449483697  -1.8882848485
H    6.5670511845   1.4441733141  -0.9947996642
H    5.9002210837   0.9499999576  -2.5579960461
*