! 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   -3.9077932751  -0.8367514795  -1.4225528731
O   -1.0853815705  -0.9945264593  -0.6067715565
N   -2.1475162271   1.0639373090  -0.4109705417
N   -2.1593638473   2.1053094814   0.4282130482
N   -2.1197202952   2.8115343524  -1.6932482056
C   -4.4410753617  -0.9797674683   0.9852681102
C   -3.3917945611  -1.0970966007  -0.1430380312
C   -2.0859580034  -0.2998349499   0.0837294226
C   -4.9334808542   0.4522778069   1.2060708628
C   -5.6352259266  -1.8643974673   0.6096124392
C   -3.8425846436  -1.5153231171   2.2884967843
C    0.2271027303  -0.7259988817  -0.3690090608
C   -2.1144116249   1.5017914871  -1.6772953226
C    0.6974685744   0.2500261193   0.5009989963
C    1.1328341060  -1.5203944406  -1.0670908760
C   -2.1513394939   3.1296407750  -0.3829614685
C    2.9888243755  -0.3642672507  -0.0263847539
C    2.0664514612   0.4189655580   0.6605513729
C    2.4911242092  -1.3409439942  -0.8925723055
C    4.4412028646  -0.1674396892   0.1470622261
C    4.9807923342   1.1159972130   0.2522967708
C    5.3098712916  -1.2590070727   0.2051026064
C    6.3460525411   1.3022121973   0.4095238250
C    6.6752895984  -1.0728302204   0.3619386185
C    7.1996847439   0.2086299117   0.4643357599
H   -3.0787050991  -2.1469174463  -0.1567423822
H   -1.8570915395  -0.2252205431   1.1492424353
H   -5.7395885322   0.4549955888   1.9425936310
H   -4.1535007845   1.1138303368   1.5824506709
H   -5.3465201478   0.9080266637   0.3010043388
H   -6.3467079837  -1.9002192657   1.4347462880
H   -5.3286230144  -2.8903488619   0.3987609574
H   -6.1738776094  -1.4950282624  -0.2631220009
H   -3.4526310218  -2.5294958372   2.1672518515
H   -4.6080721056  -1.5528073685   3.0661005392
H   -3.0338545593  -0.8938391057   2.6768549748
H   -4.4812755758  -0.0634886315  -1.3941043700
H   -2.0724140393   0.8528417936  -2.5370593564
H    0.0357358551   0.8908245809   1.0673366312
H    0.7664994652  -2.2764716287  -1.7503467894
H   -2.1645034453   4.1446586040  -0.0176646508
H    2.4095073494   1.1742737364   1.3564421222
H    3.1739567148  -1.9609656553  -1.4599781375
H    4.3314999485   1.9807626958   0.1887788721
H    4.9153355483  -2.2662976604   0.1472771006
H    6.7441621563   2.3064446006   0.4798565774
H    7.3304095317  -1.9332528234   0.4112800677
H    8.2653428826   0.3539028187   0.5853430820
*