! 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    2.4621444333   0.9019403223   1.0030355890
O    1.3412366260   1.6882706025  -1.5422598717
O    4.1233450205   0.6606945040  -0.4664819082
N    0.7398668441  -0.3188209078  -0.7412521611
C    2.1563605805  -0.6865498753  -0.7285315513
C   -0.2664372300  -1.3211368651  -0.5937242533
C   -0.6686089038  -2.0308254103  -1.7357873025
C   -0.8173337427  -1.5890413779   0.6604922807
C    0.4464391499   0.9168476034  -1.2229977096
C   -1.0088228709   1.3200012466  -1.3313990248
C    2.4174240100  -2.0057723136  -0.0121728791
C    3.0130046252   0.3904083899  -0.0818241051
C   -1.6603667313  -2.9942447058  -1.6062180890
C   -1.8054440089  -2.5694028398   0.7495161164
C   -1.6461329938   1.5799747690   0.0104906247
C   -0.0356462598  -1.7882618433  -3.0742636080
C   -0.3967464852  -0.8800367933   1.9108798367
C   -2.2281781469  -3.2620673178  -0.3687296167
C   -2.8491705016   0.9711688894   0.3503038182
C   -1.0531823685   2.4519231019   0.9213223342
C   -3.4554629517   1.2321152290   1.5714767023
C   -1.6543508405   2.7105427654   2.1442182716
C   -2.8591556042   2.1025962523   2.4730610612
C    3.1635685800   1.9481349069   1.6678324878
H    2.5216363546  -0.7767233232  -1.7564020947
H   -1.5849780953   0.5669518331  -1.8710382354
H   -1.0345333829   2.2287604079  -1.9352846988
H    2.0905176639  -1.9866706606   1.0271807540
H    1.9252323072  -2.8383027613  -0.5134971197
H    3.4879281685  -2.2121083117  -0.0259482295
H   -1.9882267371  -3.5432878649  -2.4806836260
H   -2.2488672153  -2.7830856366   1.7150449477
H    0.0909872268  -0.7316277807  -3.3110616574
H    0.9534556509  -2.2483756395  -3.1353542324
H   -0.6375536405  -2.2239378239  -3.8707823306
H    0.0651784761  -1.5805099803   2.6104350795
H    0.3100866150  -0.0778663288   1.7283113293
H   -1.2634845875  -0.4515393873   2.4163159076
H   -3.0009012488  -4.0152901787  -0.2802841692
H   -3.3151957095   0.2825382612  -0.3443130870
H   -0.1141893933   2.9359813179   0.6769312947
H   -4.3929161477   0.7505551708   1.8197475394
H   -1.1814280770   3.3903847679   2.8416006799
H   -3.3296791152   2.3061658313   3.4265559819
H    3.2935261247   2.8136024397   1.0173188772
H    4.1374006427   1.6182134951   2.0298550976
H    2.5458631837   2.2303695567   2.5162582741
*