! 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   -0.6237920650  -2.6315680891  -0.8629735968
O    2.5477341192   2.5825808893   0.0476428389
O    0.5134306792   3.3768882307   0.5324366072
N   -0.8463562125  -0.4138253401  -0.4237035977
N    1.2173710258  -1.3140767936  -1.0218686838
N   -1.4745462343   1.5843061127   0.2232828758
N    0.8573719490   1.2006127612  -0.1818068938
C    3.3461950569  -2.2670288165  -0.2604807581
C    2.1958892245  -2.3568454670  -1.2549787096
C   -2.2402567898  -0.4528591245  -0.2585840646
C    2.9241306200  -2.4635231469   1.1896007334
C   -2.6205612115   0.8241739133   0.1499437246
C   -0.3993106545   0.8590097003  -0.1194489405
C   -0.0678917449  -1.5531876886  -0.7856456560
C   -3.1977742860  -1.4417455420  -0.4295019674
C   -3.9336137854   1.1687638317   0.4048735885
C    4.0919294825  -2.3519861452   2.1578816954
C   -4.5213492430  -1.1010168835  -0.1749733402
C   -4.8884574199   0.1772716593   0.2359583112
C    1.2289811162   2.4601543485   0.1632805746
C    3.1140069826   3.8440375447   0.3801849257
H    3.8484760234  -1.2998970166  -0.3724872784
H    4.0849428041  -3.0244446701  -0.5378645457
H    1.7064134156  -3.3272459029  -1.1845493198
H    2.5809087484  -2.2659173012  -2.2735845697
H    2.1664248360  -1.7220499273   1.4579276137
H    2.4468843844  -3.4422041638   1.2981003510
H    1.5507234992  -0.3628469243  -0.8701002492
H   -2.9484244101  -2.4403720467  -0.7453230488
H   -4.1993172387   2.1687101344   0.7198020269
H    4.5608928106  -1.3675816169   2.1005554357
H    3.7685397611  -2.5001129024   3.1891675369
H    4.8623179902  -3.0957034401   1.9452138195
H   -5.2839636704  -1.8575767082  -0.3018526295
H   -5.9293346573   0.4022206470   0.4252467184
H    2.7408825222   4.6405797295  -0.2649108099
H    2.9289315873   4.1109147326   1.4215478300
H    4.1851309230   3.7391173089   0.2277519523
H   -1.4057600575   2.5556281718   0.4937562553
*