! 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   -0.7966871780  -2.7615771791   0.2115065343
O    2.5542185187   2.3914211147   0.4312772584
O    0.5819698999   3.3430331080  -0.0286338175
N   -0.9549654347  -0.4943530483   0.2242420140
N    1.0396119430  -1.5583459764   0.7873805375
N   -1.4860526103   1.6034454627  -0.1207690002
N    0.8040587650   1.0701340645   0.3532723699
C    2.9253709716  -2.7364061371  -0.2964579838
C    1.9667910013  -2.6667013648   0.8859059665
C   -2.3361969041  -0.4540397528  -0.0218166566
C    3.8383322564  -1.5216286405  -0.4188072650
C   -2.6556552506   0.8850520312  -0.2370003159
C   -0.4547379966   0.7922906349   0.1612705246
C   -0.2230902478  -1.7065778710   0.4011375252
C   -3.3272636573  -1.4233466093  -0.0553710984
C   -3.9429994821   1.3109178821  -0.5017547812
C    4.7894961108  -1.6209803128  -1.6013419459
C   -4.6249737215  -1.0005995984  -0.3193884595
C   -4.9319377023   0.3388504702  -0.5422314516
C    1.2405903943   2.3492379107   0.2291566525
C    3.1861870314   3.6616445155   0.3286165074
H    2.3526059306  -2.8703341944  -1.2195705139
H    3.5355787412  -3.6369994484  -0.1783826385
H    2.5302749256  -2.5494822780   1.8143073593
H    1.4041250604  -3.5940443227   0.9744798490
H    3.2435807797  -0.6082430896  -0.5185550745
H    4.4139497976  -1.4101905940   0.5056966912
H    1.4006638406  -0.6067602065   0.8342922725
H   -3.1192520706  -2.4662978224   0.1141233506
H   -4.1657841989   2.3563510323  -0.6672862159
H    5.4252937564  -2.5058579011  -1.5302134185
H    4.2442620213  -1.6835734587  -2.5452693095
H    5.4446341982  -0.7504843859  -1.6592683624
H   -5.4146739292  -1.7391991516  -0.3519542599
H   -5.9539511938   0.6279109511  -0.7472528038
H    2.8076458483   4.3663644668   1.0700998371
H    4.2421938361   3.4850328134   0.5176452440
H    3.0732066126   4.0930767354  -0.6668274273
H   -1.3739791317   2.6028901968  -0.2198546762
*