! 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    0.2022332651  -0.7238949663   0.7080237617
O   -3.5582518500   0.2326612902   0.0659204913
O   -1.4023165063  -0.5604079464   2.2564758755
O    0.4434738635   1.0632938584  -2.1572837942
N   -0.5354213469   1.7378293698  -0.2120944096
N    1.7971750628   1.7164697251  -0.4639674362
N    3.9480156572   1.4311028396  -0.0959365421
C   -0.4982662707   1.4475589800   1.2237734156
C   -1.4832480940   2.2796697731   2.0329189247
C   -1.8527411065   1.6996051635  -0.8480924675
C   -0.6550900836  -0.0567971050   1.4596781697
C    0.5223664550   1.4600584615  -1.0178398532
C   -1.2666092410   3.7743691914   1.8594324518
C   -2.5232380238   0.3696806609  -0.7966798601
C    0.2128270299  -2.1556562886   0.7670273411
C    1.2163356195  -2.6418896862  -0.2552435137
C   -2.3049565625  -0.8090295307  -1.4319879048
C    1.2723545231  -4.1687733953  -0.2966594297
C    2.2003247228   2.7721020718   0.3254395851
C    2.9009556816   0.9502404053  -0.6929815891
C   -3.2650856651  -1.7290546770  -0.9171282405
C   -3.9946148532  -1.0377770538  -0.0107604754
C    3.5267609990   2.5742402475   0.5344711442
C    2.2371776590  -4.6586765116  -1.3287326579
C    3.3166182883  -5.3894099058  -1.0786107668
H    0.4980033210   1.6864402549   1.6024047559
H   -2.5160603736   2.0135832672   1.8041630273
H   -1.3357650341   2.0182811974   3.0816727487
H   -1.7392077281   2.0248866045  -1.8795954758
H   -2.4852601993   2.4451319634  -0.3665802904
H   -1.9739304735   4.3325316300   2.4726501205
H   -0.2638923544   4.0717734384   2.1714330005
H   -1.4041389998   4.1035407572   0.8283736255
H   -0.7872116730  -2.5392795429   0.5501072294
H    0.4890552927  -2.4776015809   1.7742902057
H    2.2080424242  -2.2501007593  -0.0138574817
H    0.9473861116  -2.2546694050  -1.2426274526
H   -1.5463447764  -1.0000835136  -2.1734306099
H    0.2740695099  -4.5570089222  -0.5260749527
H    1.5453645098  -4.5614617286   0.6864752957
H    1.5383135752   3.5688748021   0.6188395158
H    2.8621197224   0.0506692529  -1.2868088589
H   -3.3940829424  -2.7640726141  -1.1896237741
H   -4.8256364167  -1.3049139528   0.6223895551
H    4.2035287041   3.1962948458   1.0987884648
H    2.0214520743  -4.3712350888  -2.3549095652
H    3.9827707818  -5.7045805411  -1.8720824732
H    3.5805074381  -5.6980772880  -0.0730844808
*