! 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    2.5052413345  -1.8347296085   0.6813020735
O    1.8938806083  -1.3283731217  -1.4054737268
O   -0.4662447728   2.0446363354  -1.5302338691
O    2.5570280438   1.3177877222   0.0956312495
N    0.7079370934  -0.6044006194   0.4392216427
N   -0.1034010279   0.2919040061  -0.1944225926
C    0.9539229938  -0.5336835275   1.8649354457
C   -1.5099060867   0.0543984246  -0.0706527258
C    1.9710448188  -1.6600577460   2.0011987580
C   -2.1200172613  -0.8746128285  -0.9204322639
C   -2.2280211806   0.7448540753   0.9069722963
C    1.7124435832  -1.2535987131  -0.2183891658
C    0.3359780571   1.3682271317  -0.9164461941
C   -3.4775365888  -1.1208574913  -0.7551690429
C   -3.5889715502   0.4704713751   1.0367128791
C   -1.3498343478  -1.5978200225  -1.9823372607
C   -1.6077838173   1.7535229710   1.8298806282
C   -4.2079925616  -0.4560406122   0.2185705353
C    1.8098842073   1.7035273235  -1.0192381519
C    3.9451038368   1.4140021512  -0.1195847868
H    0.0515758836  -0.7360077656   2.4400498121
H    1.3541117495   0.4391253727   2.1535237035
H    2.7860531472  -1.4221762919   2.6802308317
H    1.5050869872  -2.5950651153   2.3137148948
H   -3.9697179560  -1.8358927317  -1.4028667429
H   -4.1646692639   0.9956974457   1.7895003603
H   -2.0303162173  -2.1083442253  -2.6624055777
H   -0.7321557123  -0.9248178677  -2.5758255230
H   -0.6892562831  -2.3551554641  -1.5586102361
H   -2.2413338993   2.6372887196   1.9083287392
H   -1.5097667207   1.3469293710   2.8384436735
H   -0.6222590893   2.0912443680   1.5192777273
H   -5.2656397663  -0.6568837803   0.3316691117
H    1.8654131550   2.7869426889  -1.1810632598
H    2.1749517789   1.2312925025  -1.9422627403
H    4.2581578809   2.4433201346  -0.3286530376
H    4.2751450963   0.7805062918  -0.9502862196
H    4.4443513183   1.0806542636   0.7890495437
*