! 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   -0.0963219663  -1.0975951633   0.5363122133
O   -3.7358143152   0.4312463341  -0.0700048592
O   -1.7850980603  -0.8930685371   1.9852322628
O    0.3969940319   1.0398770499  -2.1296984822
N   -0.5261075949   1.5555280206  -0.1107387295
N    1.7952096249   1.3193159519  -0.3751815748
N    3.5625296214   2.0543240260   0.7127311813
C   -0.5520945970   1.0780188649   1.2760536937
C   -1.4397273302   1.9142404308   2.1866804528
C   -1.8248387211   1.7644798979  -0.7545555087
C   -0.9155806299  -0.4085893723   1.3094130730
C    0.5054673196   1.2718498893  -0.9475599270
C   -1.0298141145   3.3772908290   2.2370466080
C   -2.6540784120   0.5337099372  -0.8774772635
C   -0.3196845849  -2.5076877104   0.3842761345
C    0.7593535316  -3.0549032098  -0.5195353106
C   -2.5526503270  -0.5817209142  -1.6434969980
C    2.1511016560  -3.0561535472   0.1133594653
C    2.8537924949   0.5419278611  -0.7842999774
C    2.2910335213   2.2236019036   0.5201341206
C   -3.6411686201  -1.4252400048  -1.2727296626
C   -4.3203647500  -0.7560052062  -0.3123792093
C    3.9250450230   1.0004030063  -0.0882769533
C    3.1828072915  -3.6197291059  -0.8100178349
C    4.3042628315  -3.0068916271  -1.1703898397
H    0.4596479589   1.1323678422   1.6820010714
H   -2.4917484671   1.8212245525   1.9140034403
H   -1.3559328598   1.4889554330   3.1879851440
H   -1.6446691125   2.1942831487  -1.7371991195
H   -2.3713618711   2.5214519259  -0.1921231954
H   -1.6804265988   3.9251884738   2.9189830043
H   -0.0084531178   3.4950456456   2.6037507299
H   -1.0936558691   3.8700159433   1.2656874931
H   -1.3085674712  -2.6668112255  -0.0509584242
H   -0.2975713395  -2.9953646103   1.3623358811
H    0.7640884316  -2.5011339775  -1.4630552297
H    0.4758588073  -4.0808545577  -0.7701789745
H   -1.7892239116  -0.7815983032  -2.3779703586
H    2.1134406977  -3.6643952642   1.0242700453
H    2.4406047152  -2.0489943973   0.4224079147
H    2.7457096253  -0.2486561829  -1.5070550333
H    1.6777979610   2.9954143414   0.9590659696
H   -3.8828011026  -2.3981173749  -1.6693932536
H   -5.2055215232  -0.9858116261   0.2589133499
H    4.9390818893   0.6339306755  -0.1190009656
H    2.9764695359  -4.6099809948  -1.2096394666
H    5.0132616336  -3.4706077606  -1.8446524334
H    4.5655270151  -2.0231371061  -0.7964857558
*