! 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   -0.6290075796  -2.5244851628   0.3648112183
O    2.3931018121   2.8483438542   0.3159453028
O    0.3845488147   3.6297351120  -0.2848967663
N   -0.9093284270  -0.2766569681   0.1887753292
N    1.1542818095  -1.1870162492   0.7812997276
N   -1.5712007514   1.7625442216  -0.2653995719
N    0.7470880379   1.4011467381   0.2312321161
C    3.0261677154  -2.4409172619  -0.2348270029
C    2.1282191029  -2.2393092103   0.9789137110
C   -2.2926593429  -0.3345064859  -0.0450536923
C    4.0838771223  -3.5103216652   0.0031426597
C   -2.6949448086   0.9686562810  -0.3306552197
C   -0.4908534681   1.0338456373   0.0542735811
C   -0.1087341292  -1.4285112907   0.4473148387
C   -3.2240237568  -1.3617791598  -0.0174662909
C   -4.0071720496   1.3014413110  -0.6060394062
C    5.0281345893  -3.6733045035  -1.1779730410
C   -4.5466976641  -1.0326561097  -0.2909539627
C   -4.9361236257   0.2714861379  -0.5830638619
C    1.0977363263   2.7004605090   0.0553947040
C    2.9424193387   4.1530212836   0.1752702041
H    3.5136331976  -1.4922619103  -0.4819851796
H    2.4122061587  -2.7110439711  -1.0994890879
H    2.7334286840  -1.9697105763   1.8467273242
H    1.6109532457  -3.1640939187   1.2313335247
H    4.6625417886  -3.2588488454   0.8974872160
H    3.5950983272  -4.4658465868   0.2161196528
H    1.4736162994  -0.2202321368   0.7414323219
H   -2.9540417682  -2.3798639378   0.2062203430
H   -4.2935694583   2.3209829778  -0.8261632282
H    5.5619449456  -2.7446812196  -1.3899695325
H    5.7760766394  -4.4442714795  -0.9870796750
H    4.4893779957  -3.9564165701  -2.0844000021
H   -5.2900789303  -1.8183322885  -0.2744994542
H   -5.9751908062   0.4872977737  -0.7924245351
H    2.8884172834   4.5067670490  -0.8552911998
H    2.4523746123   4.8759424354   0.8282424327
H    3.9870867006   4.0691644205   0.4642997651
H   -1.5201703248   2.7592520335  -0.4242040381
*