! 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    0.6108759080   2.1489835363   0.9830735982
N   -1.2157742512   0.9174793581   0.5052023705
N   -1.2063886029  -1.4036213857   0.4039003945
N   -3.1620862544  -0.2632489360   0.0558769198
C    2.3144886442  -0.1665231367   1.1362909650
C    3.1509551803   0.3201076974  -0.0523761994
C    0.8385888456  -0.2149700379   0.8670166508
C    3.0991155130  -0.5910010163  -1.2713841825
C    0.1186984360  -1.3709924063   0.6736402275
C    0.1372830369   1.0305479301   0.8014909531
C   -1.8449939671  -0.2638944454   0.3170839119
C    3.8802492952  -0.0318114312  -2.4513593116
C    0.7687794722  -2.7193930781   0.7498657424
C   -3.9427921837   0.8859339056  -0.3585775974
C   -3.7053944109   1.3028661044  -1.8014202815
H    2.5032465366   0.4972988586   1.9842675276
H    2.6733462075  -1.1503058610   1.4450008069
H    2.8278820040   1.3256910432  -0.3343328504
H    4.1906021205   0.4182181026   0.2763312479
H    3.4959683514  -1.5765463844  -1.0073758237
H    2.0590814400  -0.7494077208  -1.5718946284
H   -1.7311650034   1.7874392821   0.4629690638
H    4.9335497675   0.1127659675  -2.2022633411
H    3.4831436042   0.9353063495  -2.7669583097
H    3.8368869870  -0.6998008459  -3.3132117014
H    1.5879980370  -2.8115022429   0.0362068024
H    0.0437670247  -3.5017004869   0.5372564190
H    1.1869329865  -2.9059826335   1.7405726079
H   -3.5344340068  -1.1730619619  -0.1685173258
H   -4.9886251487   0.6184700334  -0.2163876728
H   -3.7629983605   1.7222531790   0.3209079925
H   -2.6736312078   1.6096909623  -1.9775905821
H   -3.9351033224   0.4853975697  -2.4856746980
H   -4.3483584291   2.1453703963  -2.0584456722
*