! 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   -0.6318741953  -2.6241031108  -0.8678831064
O    2.5428459551   2.5813086078   0.0427240267
O    0.5121586473   3.3846118841   0.5300591060
N   -0.8556949154  -0.4057401431  -0.4298326334
N    1.2144524398  -1.3118272104  -0.9988621288
N   -1.4851343040   1.5898211212   0.2211589393
N    0.8469988961   1.2079698529  -0.1867529142
C    3.3483847297  -2.2676852759  -0.2565892856
C    2.1867108213  -2.3589422231  -1.2366449728
C   -2.2495628248  -0.4458683067  -0.2663708065
C    2.9422742669  -2.4423957299   1.2008173512
C   -2.6310505132   0.8293153730   0.1457929635
C   -0.4090378659   0.8659144838  -0.1237272822
C   -0.0745297507  -1.5468769500  -0.7825439757
C   -3.2037762204  -1.4365289831  -0.4441198437
C   -3.9456493823   1.1686945025   0.4012713362
C    4.1242549691  -2.3328387509   2.1516935879
C   -4.5284766349  -1.1007076221  -0.1896213531
C   -4.8978266100   0.1749767622   0.2273918165
C    1.2231241714   2.4652178420   0.1597452355
C    3.1164495487   3.8389210557   0.3784706194
H    3.8599417260  -1.3075514155  -0.3860922334
H    4.0762567460  -3.0357934515  -0.5332929762
H    1.6950424633  -3.3270022806  -1.1532332366
H    2.5597541408  -2.2779746369  -2.2605854235
H    2.1960819416  -1.6896911561   1.4702319773
H    2.4550974977  -3.4140874513   1.3275273510
H    1.5473648116  -0.3596537991  -0.8478103780
H   -2.9484758901  -2.4321516474  -0.7648660161
H   -4.2161131346   2.1661340753   0.7205595458
H    4.8830160090  -3.0883912737   1.9379806644
H    4.6045416672  -1.3549976901   2.0752092061
H    3.8144070970  -2.4637270019   3.1895383076
H   -5.2896122657  -1.8580744772  -0.3212441456
H   -5.9393836727   0.3964657313   0.4176031358
H    2.7509513246   4.6389455224  -0.2666339609
H    2.9314292149   4.1055611837   1.4198745746
H    4.1875768458   3.7275412163   0.2285719027
H   -1.4179023930   2.5615150305   0.4907786322
*