! 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   -3.8211328799  -0.4507312081  -1.6411247335
O   -1.0788614080  -0.7600609503  -0.8802499870
N   -2.1325227389   1.1229967954  -0.0150367135
N   -2.0854517027   1.8389284462   1.1135584851
N   -2.1848879951   3.1909379492  -0.6649132199
C   -4.4725846686  -1.1391377021   0.6417116805
C   -3.3715958124  -1.0161566744  -0.4361133416
C   -2.0668793105  -0.3272779238   0.0132376812
C   -3.9534095719  -1.9944625332   1.7998973254
C   -4.9479644937   0.2096795720   1.1870691694
C   -5.6650743586  -1.8652338303   0.0089568313
C    0.2365249338  -0.5817128978  -0.5850006333
C   -2.1817636076   1.9455219640  -1.0721566838
C    0.7204364645   0.0300738666   0.5650560440
C    1.1332253690  -1.0739681930  -1.5298987078
C   -2.1292203215   3.0697383291   0.6767648753
C    3.0055774671  -0.3607034085  -0.1684119822
C    2.0914199835   0.1321351458   0.7583499466
C    2.4941824317  -0.9648304971  -1.3198666782
C    4.4597736144  -0.2498209837   0.0592277250
C    5.3378348470  -0.0112915294  -1.0001088470
C    4.9936412709  -0.3817364500   1.3430138650
C    6.7039221988   0.0907408036  -0.7826631169
C    6.3589706981  -0.2755490408   1.5612629984
C    7.2212012630  -0.0396714456   0.4990394603
H   -3.0711401267  -2.0423384981  -0.6766279275
H   -1.8211967546  -0.6013671779   1.0419416802
H   -3.1504852023  -1.5129967124   2.3607992532
H   -4.7568389357  -2.1905045721   2.5126396353
H   -3.5825304049  -2.9624133162   1.4533634593
H   -5.8211141377   0.0598845270   1.8255131016
H   -5.2589245546   0.9079141722   0.4041453348
H   -4.1917123245   0.7078855531   1.7929629526
H   -6.4233602272  -2.0659109700   0.7679437899
H   -5.3724077640  -2.8247134844  -0.4235753080
H   -6.1460040790  -1.2806148701  -0.7765157846
H   -4.4441074348   0.2610113162  -1.4587420606
H   -2.1956457149   1.6085968836  -2.0958396550
H    0.0679136224   0.4469423135   1.3198222718
H    0.7580584274  -1.5563044175  -2.4239404532
H   -2.1132373832   3.9131044836   1.3495302374
H    2.4426699722   0.6329747225   1.6516593209
H    3.1659019242  -1.3809429266  -2.0602046817
H    4.9526185424   0.1174964144  -2.0042559739
H    4.3395934975  -0.5896891407   2.1810403185
H    7.3654898647   0.2810948513  -1.6181655623
H    6.7499997147  -0.3868076765   2.5645689714
H    8.2871054258   0.0412633197   0.6687199850
*