! 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    3.9452758377   0.1304249820   1.4161002161
O    1.3461859785   0.4311702317   0.6169011636
N    2.1932422365  -1.5975633474  -0.1567042765
N    2.1064222051  -2.3567718925  -1.2529604293
N    2.2009409755  -3.6346139844   0.5801017889
C    3.9620694258   1.8140947426  -0.3925471093
C    3.6551782389   0.3667372630   0.0629645412
C    2.2487024115  -0.1490750656  -0.2718982374
C    3.1470749977   2.8791914723   0.3444967324
C    5.4506405000   2.0651529054  -0.1275793179
C    3.7110685953   1.9401250357  -1.8966258548
C    0.0067027445   0.3488771208   0.3921390062
C    2.2521178400  -2.3728760525   0.9320550420
C   -0.7988607089   0.9539550979   1.3521582592
C   -0.5777538623  -0.2758497796  -0.7023814518
C    2.1168683520  -3.5686914566  -0.7634443496
C   -2.7867621861   0.3046062461   0.1294054914
C   -2.1734307421   0.9297401191   1.2181332885
C   -1.9610152589  -0.2890771984  -0.8208861377
C   -4.2565208235   0.2645362009  -0.0012233148
C   -5.0692989134   0.1150164588   1.1243600495
C   -4.8699904953   0.3670931046  -1.2514134274
C   -6.4500119616   0.0693894626   1.0039721947
C   -6.2506760313   0.3180768775  -1.3723174788
C   -7.0473736669   0.1693381763  -0.2451540994
H    4.3356861415  -0.2794927461  -0.5028130353
H    2.0065610388   0.0637651085  -1.3161602268
H    3.5001654768   3.8713595466   0.0563374336
H    2.0836593514   2.8388921131   0.1111661364
H    3.2552924221   2.8196852400   1.4299684069
H    6.0800303841   1.3287956269  -0.6330940076
H    5.6926934840   2.0338478860   0.9351587712
H    5.7400043500   3.0500480200  -0.4987092793
H    4.0945294546   2.8939916630  -2.2632606036
H    2.6504423888   1.9126408650  -2.1538547283
H    4.2130820130   1.1513048471  -2.4624712217
H    3.4043744163   0.7068900990   1.9668009152
H    2.3194204628  -1.9920887205   1.9376215379
H   -0.3429919966   1.4496485441   2.2000932245
H    0.0042371812  -0.7747225531  -1.4651030482
H    2.0539966824  -4.4392016136  -1.3976518165
H   -2.7753842045   1.4248547051   1.9695774352
H   -2.3939599189  -0.8034149890  -1.6696509457
H   -4.6211120535   0.0107206406   2.1048814103
H   -4.2659133823   0.5056635582  -2.1397450408
H   -7.0602319989  -0.0535670099   1.8895930151
H   -6.7050739550   0.4046483878  -2.3509973974
H   -8.1249226202   0.1314505635  -0.3393556149
*