! 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
O   -0.8543080777  -2.7387932565  -0.6135386538
O    2.5739603941   2.3109375093   0.2321158583
O    0.5695011079   3.2579778173   0.5318632851
N   -0.9692692107  -0.4862478096  -0.3378264220
N    1.0677164018  -1.5371852804  -0.7493270015
N   -1.5101729022   1.5763245985   0.1687504800
N    0.8136852033   1.0334711438  -0.0629576895
C    2.9955157395  -2.6822666631   0.2735007599
C    1.9902693191  -2.6478346774  -0.8705916416
C   -2.3703453656  -0.4328961733  -0.2666929544
C    3.9271386040  -1.4757023861   0.3164045030
C   -2.6951202045   0.8837035332   0.0540900202
C   -0.4632520539   0.7712704053  -0.0671746188
C   -0.2401878443  -1.6903210133  -0.5739037602
C   -3.3734224806  -1.3705800727  -0.4614670837
C   -3.9985442218   1.3172367799   0.2004390643
C    4.9235911197  -1.5473377421   1.4633420018
C   -4.6873369089  -0.9400707233  -0.3167499210
C   -4.9999054273   0.3764897965   0.0100098399
C    1.2450631635   2.2806202631   0.2555579664
C    3.2010911374   3.5461694982   0.5539829979
H    3.5922020016  -3.5926342157   0.1639761393
H    2.4580668169  -2.7759006908   1.2222079620
H    1.4229996347  -3.5756705815  -0.9021324537
H    2.5167351708  -2.5647835014  -1.8252150020
H    4.4661444130  -1.4040516442  -0.6335225623
H    3.3519002439  -0.5494889614   0.4107057629
H    1.4405083940  -0.5955539187  -0.6377420614
H   -3.1636450253  -2.3959413791  -0.7147644489
H   -4.2227750995   2.3453918129   0.4504424538
H    5.5467801563  -2.4413472511   1.3970211684
H    5.5890465671  -0.6828223918   1.4657586941
H    4.4152577407  -1.5716632940   2.4292957465
H   -5.4859131764  -1.6548356407  -0.4636528595
H   -6.0350720028   0.6718795264   0.1154965103
H    4.2706656988   3.3634306654   0.4882769503
H    2.9329080449   4.3346223030  -0.1503766748
H    2.9597218655   3.8731577598   1.5662567688
H   -1.3961887549   2.5547025053   0.3949697989
*