! 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   -0.4347398983  -1.8850914406   1.0397239882
O   -3.1361850952  -0.1607576436   0.0521450919
O   -0.3092101475  -0.9091615309  -0.9648387760
O   -0.2106819661   2.3348467169  -2.0061279044
N   -0.5037793204   1.5782779147   0.1230818669
N    1.6163644428   1.5904907142  -0.8825595138
N    3.6070588066   0.8806923564  -1.4915377530
C   -0.1357365240   0.4647856193   0.9934585735
C   -0.7548355413   0.5444427308   2.3863138788
C   -1.9224617675   1.9370670372   0.0436330769
C   -0.3333573563  -0.8482548155   0.2382928091
C    0.2246118871   1.8527236619  -0.9875955930
C   -0.3806728135   1.8279364262   3.1116670447
C   -2.7620502763   0.9314430953  -0.6568439066
C   -0.4166243154  -3.2020873156   0.4661741399
C    0.9472884546  -3.6286979760  -0.0416664143
C   -3.2136952754   0.8253861454  -1.9282931061
C    2.0880151430  -3.4687424386   0.9668797295
C    2.4843533984   1.9654696592   0.1187138653
C    2.3541979864   0.9509763056  -1.8300253897
C   -3.9063464252  -0.4205083812  -2.0074036572
C   -3.8183088973  -0.9757961539  -0.7779533468
C    3.7035552226   1.5198729578  -0.2828553450
C    2.6114273582  -2.0716151106   1.0914226317
C    2.7075434456  -1.3837291624   2.2232736327
H    0.9446227539   0.4952865639   1.1610124661
H   -1.8377406897   0.4155902893   2.3593949636
H   -0.3693481583  -0.3004431620   2.9572324127
H   -2.0064135275   2.8933861311  -0.4669619392
H   -2.2898694654   2.1035765807   1.0558714545
H   -0.7446773276   2.7249074484   2.6091735573
H   -0.7994375954   1.8280070671   4.1180841578
H    0.7023090490   1.9243197174   3.2117780075
H   -1.1673659980  -3.2757640150  -0.3241366144
H   -0.7310457441  -3.8477287123   1.2854536410
H    1.1964198512  -3.1162820689  -0.9730710492
H    0.8455348330  -4.6860333883  -0.2998656771
H   -3.0608258410   1.5403896883  -2.7200928950
H    2.9136796285  -4.1036348607   0.6300643036
H    1.7877190597  -3.8513952042   1.9465786696
H    2.1731795670   2.5365242385   0.9776410131
H    1.9092556641   0.5438744406  -2.7242650926
H   -4.4012140920  -0.8424948905  -2.8671033281
H   -4.1897858525  -1.8963139410  -0.3568039719
H    4.6459116081   1.6308757279   0.2301908080
H    2.9639524429  -1.6138990606   0.1691099790
H    3.1403278305  -0.3911769860   2.2483925800
H    2.3776785387  -1.7936106220   3.1715736318
*