! 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   -0.7492187867  -2.7079643528   0.5665535091
O    2.5245967349   2.5217930344   0.3399200919
O    0.5310108346   3.3881735012  -0.1866550442
N   -0.9195840502  -0.4550417047   0.3175851111
N    1.1156555587  -1.4515750503   0.8590512375
N   -1.4898099236   1.6069496024  -0.1579315034
N    0.8123135522   1.1479472630   0.3286981480
C    3.3535409986  -2.2758364842   0.3122452730
C    2.0539215962  -2.5374199480   1.0594701909
C   -2.3041194326  -0.4534187611   0.0819622192
C    3.1909048650  -2.2072894587  -1.2008392440
C   -2.6470428659   0.8633450121  -0.2187974348
C   -0.4427067997   0.8333931112   0.1657213063
C   -0.1711311114  -1.6384291935   0.5929525560
C   -3.2801620163  -1.4386052540   0.1093823679
C   -3.9411597239   1.2513577301  -0.5070165616
C    4.5085581971  -1.9567485902  -1.9176587255
C   -4.5847866816  -1.0540089771  -0.1782305940
C   -4.9145325492   0.2635112370  -0.4835777787
C    1.2148598107   2.4293067797   0.1328177983
C    3.1200961091   3.8023123682   0.1683181954
H    4.0516134396  -3.0763495030   0.5727583169
H    3.8079581783  -1.3493344009   0.6806515756
H    2.2570529210  -2.6554761318   2.1272026344
H    1.6036086856  -3.4684945403   0.7165295210
H    2.7482619413  -3.1420925963  -1.5586410704
H    2.4834508165  -1.4158013633  -1.4634909901
H    1.4668732354  -0.4946916927   0.8201007620
H   -3.0569495178  -2.4659312781   0.3417521730
H   -4.1797446514   2.2804477572  -0.7391796234
H    4.3713631469  -1.9119615531  -2.9990658626
H    4.9559415578  -1.0108467025  -1.6054067952
H    5.2338357236  -2.7465120693  -1.7115459211
H   -5.3619821253  -1.8062899121  -0.1632755076
H   -5.9412930070   0.5227593160  -0.7040562605
H    2.7140388038   4.5370916761   0.8646490601
H    4.1789302758   3.6683219111   0.3754447753
H    3.0035289710   4.1717800761  -0.8512934738
H   -1.3908962464   2.5988384911  -0.3258454202
*