! 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    1.9566451345   1.4718142895  -1.0827325355
O    1.7778052305   0.8307274580   1.7007529300
O    3.9852941288   0.7181867345  -0.5484280888
N    0.8257791931  -0.6166386075   0.2761583693
C    2.1059910245  -0.7864554378  -0.4093854641
C   -0.2402513891  -1.4994667007  -0.0666196638
C   -0.9607033960  -1.2683692821  -1.2486981589
C   -0.5336374458  -2.5918131896   0.7584937660
C    0.7765037673   0.2348582596   1.3311278670
C   -0.5713641603   0.4959180596   1.9739208871
C    3.0293574371  -1.7816257079   0.2730867187
C    2.7958943090   0.5520431932  -0.6461093681
C   -1.9768624457  -2.1518909809  -1.5891248179
C   -1.5680478104  -3.4481736750   0.3828522890
C   -1.4394459647   1.3237650022   1.0603467129
C   -0.6825413827  -0.0894045277  -2.1294473874
C    0.1785174776  -2.8730919331   2.0504958307
C   -2.2818867743  -3.2361855091  -0.7810953800
C   -1.0173066986   2.5864150983   0.6471225698
C   -2.6565029374   0.8376036633   0.5963533821
C   -1.7973485980   3.3443353066  -0.2131622670
C   -3.4386756493   1.5946671821  -0.2653917981
C   -3.0105093078   2.8491362581  -0.6746139704
C    2.4676065918   2.7813818622  -1.3058826438
H    1.8735905198  -1.1774946049  -1.4054327957
H   -0.3783146703   1.0310670900   2.9044877117
H   -1.0856218314  -0.4274463332   2.2384785225
H    3.3228539857  -1.4536361659   1.2691205997
H    2.5381970315  -2.7508242293   0.3553836411
H    3.9321885048  -1.9310781008  -0.3173229507
H   -2.5453669739  -1.9800363786  -2.4948719799
H   -1.8073570104  -4.2940101193   1.0166013478
H    0.2673535887  -0.1843888976  -2.6597864264
H   -1.4604732325   0.0093708313  -2.8858711865
H   -0.6447953798   0.8393925970  -1.5626200044
H    1.0645912043  -2.2645964593   2.2097697166
H   -0.4865666623  -2.7074768833   2.9011123530
H    0.4900858874  -3.9173773721   2.0964647373
H   -3.0800175052  -3.9127189336  -1.0590645123
H   -0.0716377388   2.9828968240   0.9985531897
H   -2.9946470081  -0.1446699488   0.9043156573
H   -1.4573854291   4.3243501567  -0.5235078403
H   -4.3829855334   1.2003702287  -0.6188150637
H   -3.6186768861   3.4398756087  -1.3477449658
H    2.8699495233   3.2135563627  -0.3890341600
H    1.6239293901   3.3789920604  -1.6410392022
H    3.2385019495   2.7901065339  -2.0771637636
*