! 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    0.0590369267  -1.7409533868   0.5444251085
O   -2.7062035741   0.3753617140  -1.7102145282
O   -0.0276855822  -0.8164656081  -1.4821550302
O   -0.4016191447   3.8418758136  -0.9027766657
N   -0.3794076810   1.6789958249  -0.2079419502
N    1.5189927901   2.6818603113  -1.1810531185
N    3.5596088651   3.3992754344  -1.5933815819
C    0.3791583966   0.6034040098   0.4201285436
C    0.2249480505   0.5885838266   1.9435025012
C   -1.8138288781   1.7254887902   0.0906961699
C    0.0869307503  -0.7217786116  -0.2857832270
C    0.1713346845   2.7840252476  -0.7556335606
C    0.5846483512   1.9258871105   2.5719170842
C   -2.5260204249   0.5140493713  -0.3789453287
C   -0.1828978003  -3.0511057339   0.0068967267
C   -0.1670928661  -4.0323142060   1.1552339839
C   -3.0494816924  -0.5555196150   0.2695153757
C    1.1954163357  -4.1608068366   1.8369901690
C    2.1372925622   1.6941122843  -1.9196230607
C    2.4263494935   3.6902217358  -1.0330990405
C   -3.5781482802  -1.4163571980  -0.7389390312
C   -3.3305451523  -0.7994002411  -1.9171364190
C    3.3890080517   2.1616149974  -2.1588040537
C    1.1840555416  -5.1981891542   2.9135215941
C    1.4633453222  -4.9725268980   4.1916238242
H    1.4408790615   0.7796205565   0.2302118844
H   -0.7789313910   0.2840728320   2.2458678254
H    0.9002432889  -0.1734450686   2.3332275333
H   -2.2322673855   2.6139233577  -0.3779515389
H   -1.9767653039   1.8374435174   1.1640888322
H    0.5601578218   1.8478561559   3.6589899933
H    1.5919761911   2.2422666177   2.2931781812
H   -0.1034733966   2.7260627647   2.2951806637
H    0.5859977816  -3.2965631035  -0.7301519657
H   -1.1515694675  -3.0590852687  -0.4976581417
H   -0.4648251248  -5.0017702298   0.7462297905
H   -0.9331085182  -3.7593341861   1.8864393038
H   -3.0555164815  -0.7160695984   1.3359658425
H    1.5095731719  -3.2010897481   2.2538057853
H    1.9387597759  -4.4352391414   1.0799145440
H    1.6329995307   0.7962779062  -2.2328118924
H    2.1957462796   4.5936510721  -0.4905980790
H   -4.0706542168  -2.3652385689  -0.6014378387
H   -3.5445239330  -1.0599074413  -2.9415451940
H    4.1744276500   1.6765830883  -2.7168610657
H    0.9194662811  -6.2063643625   2.6033143640
H    1.4371493537  -5.7672218589   4.9266835987
H    1.7344955919  -3.9865231219   4.5527476345
*