! 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    0.1108985910  -2.5867035347   0.7817791800
O   -2.8277471924   2.4999924376  -1.2166683119
O    0.3958931725  -0.7011381605   1.9454034534
O    1.4747385151   0.0258200366  -0.7629666087
N   -0.5800161904   0.7486292651  -0.1677875780
N    1.1031231344   2.2586460429  -0.8447952857
N    1.2119721830   4.2884168749  -1.6909062123
C   -0.9963121571  -0.6416259151  -0.0085862078
C   -1.1861991938  -1.3939569677  -1.3253014945
C   -1.3630704877   1.7415647623   0.5703211106
C   -0.0672599113  -1.3005753369   1.0081978873
C    0.6879839255   0.9315410461  -0.5869390931
C   -2.1386754444  -0.6858752145  -2.2762520149
C   -2.7205990620   1.9329769121   0.0053726055
C    1.0304721952  -3.3068337413   1.6174593272
C    2.4565282151  -3.1260394633   1.1309291684
C   -3.9534915833   1.6244853606   0.4750579220
C    3.4790611408  -3.7867232055   2.0598783392
C    2.3818539253   2.7123765818  -0.6075906311
C    0.4487955273   3.2542721898  -1.5143902681
C   -4.8816391283   2.0298678249  -0.5321638574
C   -4.1376878975   2.5487266504  -1.5343369147
C    2.4169445566   3.9679983957  -1.1194736327
C    3.3063960295  -5.2675705330   2.1925008789
C    4.1373523574  -6.1720294873   1.6879480970
H   -1.9783730285  -0.6062788964   0.4758723723
H   -0.2300491008  -1.5720524711  -1.8174955794
H   -1.5976457684  -2.3749865250  -1.0845289889
H   -0.8176016123   2.6827869496   0.6197739861
H   -1.4698276796   1.4039302283   1.6029589450
H   -1.7440817038   0.2665088261  -2.6282135353
H   -2.3127397665  -1.3059820192  -3.1560481967
H   -3.1097791906  -0.4990177819  -1.8133831016
H    0.7125827232  -4.3455791204   1.5395215390
H    0.9218940333  -2.9994144950   2.6596411768
H    2.6935823292  -2.0622676978   1.0643341268
H    2.5555322131  -3.5389281371   0.1240553232
H   -4.1754637148   1.1609071835   1.4234743175
H    3.4069585046  -3.3228446470   3.0493344382
H    4.4802655952  -3.5646429360   1.6841421400
H    3.1184865530   2.1218386552  -0.0903920049
H   -0.5636796141   3.1478217196  -1.8687338693
H   -5.9559421826   1.9437902814  -0.5100717725
H   -4.3872309521   2.9778099749  -2.4916990456
H    3.2436072612   4.6607939312  -1.1070932541
H    2.4356560775  -5.6136992459   2.7440315539
H    3.9591253368  -7.2337269934   1.8068608026
H    5.0231723635  -5.8868597175   1.1298102424
*