! 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   -0.6580208894  -2.5241591605   0.4152670498
O    2.4024899845   2.8272836815   0.2036469563
O    0.3664986525   3.6310086189  -0.2596193920
N   -0.9238478807  -0.2775627348   0.2010499190
N    1.1495579605  -1.1955115908   0.7455241756
N   -1.5856530570   1.7655757822  -0.2342233944
N    0.7427208652   1.3921540221   0.1994602544
C    3.0036391032  -2.4862128439  -0.2573155230
C    2.1159512053  -2.2516519085   0.9580085757
C   -2.3115761450  -0.3290839304  -0.0078106563
C    4.0618798615  -3.5503246855   0.0012620528
C   -2.7134367120   0.9765866289  -0.2823034182
C   -0.5015878185   1.0306807825   0.0582154377
C   -0.1257092165  -1.4317358842   0.4583322454
C   -3.2459531489  -1.3534079906   0.0291104247
C   -4.0285682970   1.3149646782  -0.5363665112
C    4.9891554634  -3.7554925657  -1.1867006706
C   -4.5713243232  -1.0187848735  -0.2239803135
C   -4.9605401025   0.2879537177  -0.5043867660
C    1.0919153059   2.6917535467   0.0220576866
C    2.9487779045   4.1313984634   0.0467898740
H    3.4903655989  -1.5452509003  -0.5339214899
H    2.3822472970  -2.7785046689  -1.1094288540
H    2.7296015964  -1.9706801132   1.8164833665
H    1.5925129219  -3.1668266387   1.2318250052
H    4.6533555120  -3.2707487746   0.8787067325
H    3.5740481748  -4.4969790621   0.2527855755
H    1.4752747632  -0.2318796466   0.6840802430
H   -2.9751419615  -2.3730778008   0.2440874621
H   -4.3142136342   2.3363476423  -0.7488925012
H    4.4371626209  -4.0690135781  -2.0749851481
H    5.5208391794  -2.8355454445  -1.4382395757
H    5.7388787877  -4.5206059666  -0.9798312227
H   -5.3170956889  -1.8020569600  -0.2009534561
H   -6.0017911706   0.5078367969  -0.6981606933
H    2.5331720913   4.8364853926   0.7677258759
H    4.0161598290   4.0308927956   0.2274781400
H    2.7960823069   4.5173128083  -0.9618828343
H   -1.5353312950   2.7627571803  -0.3899496125
*