! 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    2.9019658756   2.5087611191   0.1270042465
O    1.0525803545   0.7917732469   0.8241810858
N    2.2002219104  -1.0556797341   0.0345860563
N    2.1819379421  -1.8366339195  -1.0489080430
N    2.4200213202  -3.0695084482   0.8028631711
C    4.6061383138   0.8539898239  -0.4634838918
C    3.3067647178   1.1740303917   0.3211637892
C    2.0490598673   0.3806220901  -0.0660275358
C    5.6324838213   1.9346540254  -0.0942711579
C    5.2065083907  -0.4935124950  -0.0508125951
C    4.3815518390   0.8827400950  -1.9750987902
C   -0.2593718230   0.5727257896   0.5502828139
C    2.3380331999  -1.8050335335   1.1347040289
C   -0.7461321134  -0.0721639330  -0.5801618381
C   -1.1509513534   1.0501532862   1.5075940763
C    2.3216461257  -3.0344251177  -0.5422108620
C   -3.0260704757   0.2499285469   0.2017566172
C   -2.1175479320  -0.2219612236  -0.7415174475
C   -2.5109509872   0.8896210952   1.3320321913
C   -4.4807235003   0.0775680505   0.0201120795
C   -5.0652991296   0.1971285119  -1.2423855780
C   -5.3080302570  -0.2092564962   1.1079343698
C   -6.4318429125   0.0324813828  -1.4120565837
C   -6.6749498363  -0.3711636874   0.9388610309
C   -7.2433040066  -0.2521351102  -0.3221175860
H    3.5088202650   0.9798651078   1.3865164875
H    1.7834570285   0.5900690388  -1.1068503582
H    6.6044303769   1.6877383989  -0.5243921341
H    5.3641566173   2.9212000828  -0.4751000892
H    5.7727929024   2.0125031276   0.9877565170
H    6.2190527573  -0.5805925137  -0.4503123596
H    4.6568753490  -1.3512744310  -0.4341319743
H    5.2834129205  -0.5916336718   1.0346521677
H    3.9247771219   1.8192323172  -2.3001673184
H    3.7509386768   0.0605324811  -2.3192147373
H    5.3350507118   0.7890562324  -2.4993703431
H    3.4643405225   3.0855002913   0.6516686833
H    2.3688063979  -1.4005960141   2.1342438853
H   -0.0938035940  -0.4794576392  -1.3406676205
H   -0.7700478523   1.5590095259   2.3842037414
H    2.3483045111  -3.9166533381  -1.1624916633
H   -2.4744063256  -0.7455182160  -1.6196079608
H   -3.1812018547   1.2913379433   2.0815403312
H   -4.4507688953   0.4421340691  -2.1000591785
H   -4.8798651574  -0.3286133117   2.0957281173
H   -6.8645418965   0.1362355344  -2.3988757804
H   -7.2967411439  -0.5992274092   1.7951652194
H   -8.3099576857  -0.3795721074  -0.4542391572
*