! 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    2.2831647493  -2.6456728196  -1.1541497665
O    1.8821052695  -2.1772837955   0.9864433831
O    2.2842957656   0.7596885360   0.2058902932
O    1.4352652145   2.9198466609   1.6046628282
N    0.7166124059  -1.1571722823  -0.7371723644
N    0.2164255942  -0.1180958957   0.0043848446
C    0.9496280337  -1.0145417666  -2.1651665618
C   -1.2054082539  -0.0152927484   0.1270563660
C    1.7302542184  -2.2930447467  -2.4288742358
C   -1.8548063702  -0.6294110113   1.2044538627
C   -1.9173210910   0.7055799421  -0.8424980978
C    1.6493154338  -1.9971603911  -0.1782649296
C    1.0984526656   0.8352855071   0.4399900345
C   -3.2434733811  -0.5491467341   1.2667960119
C   -3.3032254304   0.7627679949  -0.7377692091
C   -1.1301758889  -1.3161285608   2.3224319660
C   -1.2605016898   1.4390817128  -1.9763929639
C   -3.9640757067   0.1312268111   0.3016534497
C    0.4878635823   1.9616303249   1.2635687410
C    1.7088800478   3.8445655636   0.5749764335
H    1.5285883277  -0.1163933438  -2.3906271574
H    0.0179962045  -0.9915737989  -2.7259003305
H    1.0853907386  -3.1044717367  -2.7675843269
H    2.5421865171  -2.1590936651  -3.1393313705
H   -3.7618739514  -1.0226272109   2.0918763724
H   -3.8669888982   1.3155792646  -1.4794123452
H   -1.1261896233  -0.6828401416   3.2127421160
H   -1.6370430989  -2.2411566995   2.5983976220
H   -0.0984926348  -1.5590303073   2.0910694697
H   -1.7434373218   2.4040289182  -2.1296794987
H   -0.2006372832   1.6336394793  -1.8257664491
H   -1.3579534420   0.8873063219  -2.9130562961
H   -5.0432716204   0.1826478324   0.3673130127
H    0.0915601147   1.5354203041   2.1909291249
H   -0.3678342746   2.4037084927   0.7357170971
H    2.3757169477   4.6029546567   0.9838150988
H    0.7970331384   4.3440061770   0.2269157569
H    2.2024426940   3.3892940871  -0.2887762899
*