! 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    2.5570770091  -2.5760492919   0.2983396275
O    2.4874673686  -0.9482693849  -1.2290203997
O    2.1500379164   1.0173883064   1.1260862071
O   -0.0231449875   2.6308321707  -0.9966002022
N    0.8698824998  -1.1761844554   0.4089179515
N    0.3096949783   0.0606548991   0.2376594356
C    0.8095546481  -1.8737620428   1.6804900197
C   -1.0971881383   0.0819444616  -0.0061353762
C    1.7085633061  -3.0560203879   1.3509586219
C   -1.9704099258   0.3587625891   1.0492130627
C   -1.5672356624  -0.2255982688  -1.2894516415
C    2.0147908686  -1.4985493178  -0.2714578960
C    1.0584120978   1.1477152762   0.6128167058
C   -3.3401320654   0.3668839499   0.7848835623
C   -2.9384342171  -0.2151502133  -1.5058589623
C   -1.5254519438   0.6456386893   2.4551380797
C   -0.6429907871  -0.5876384123  -2.4092972652
C   -3.8213814677   0.0866715209  -0.4789555784
C    0.4608507731   2.5162674058   0.3076126760
C    1.0046817755   2.7094423536  -1.9597801419
H   -0.2042553675  -2.1878102382   1.9237452917
H    1.2045586371  -1.2643382151   2.4965372873
H    2.3284907490  -3.3703534665   2.1865918855
H    1.1399286792  -3.9101853932   0.9811955961
H   -4.0309513906   0.5880962776   1.5897563193
H   -3.3207154098  -0.4392389101  -2.4942976601
H   -1.7954928294   1.6608760151   2.7512626419
H   -2.0255464124  -0.0280111836   3.1524052768
H   -0.4572052067   0.5366263824   2.6238160880
H   -0.3614878773  -1.6421377209  -2.3593345262
H   -1.1282596635  -0.4315213123  -3.3721117396
H    0.2783946188  -0.0117595061  -2.3994445485
H   -4.8871990133   0.0981958339  -0.6678539507
H    1.2417424385   3.2550106995   0.5255825994
H   -0.3668846774   2.7197683510   0.9921676839
H    0.5334187978   2.7917864050  -2.9382405525
H    1.6531069746   1.8261951579  -1.9664545389
H    1.6376866723   3.5909719348  -1.8054395394
*