! 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   -0.5951860601   2.3245492572   1.0026252405
N    1.2024300452   1.1735213813   0.2863632418
N    1.2289188006  -1.1333526520   0.0571738782
N    3.1072234023   0.1014726050  -0.4716594843
C   -2.2077677959  -0.0171914694   1.2752548974
C   -3.1844939999   0.3639519593   0.1576621184
C   -0.7719635912  -0.0399268599   0.8356774451
C   -3.2500174820  -0.6442908034  -0.9813222118
C   -0.0559081547  -1.1586539583   0.4835026631
C   -0.1103556441   1.2292050269   0.7320823748
C    1.8371879435   0.0194423268  -0.0407953945
C   -4.1971347862  -0.2126601355  -2.0905944632
C   -0.6156462130  -2.5460292996   0.5323918165
C    3.8613027244  -1.0862624736  -0.8111561241
C    3.7931458736   1.3720121119  -0.5672595958
H   -2.4996794162  -0.9828280527   1.6910752672
H   -2.3197370997   0.6975854745   2.0938391299
H   -2.9128992528   1.3467255255  -0.2391655546
H   -4.1827669483   0.4794784979   0.5925391186
H   -2.2509204666  -0.7936390112  -1.4010536295
H   -3.5636827552  -1.6172651136  -0.5897344011
H    1.6730738628   2.0659429595   0.2124815772
H   -4.2289463638  -0.9452536885  -2.8988324056
H   -3.8880516669   0.7404107384  -2.5253080210
H   -5.2174024660  -0.0876667312  -1.7217753699
H   -0.5454120121  -3.0082951323  -0.4537439728
H   -1.6511348593  -2.5974137194   0.8535561218
H   -0.0195378287  -3.1608626228   1.2096392730
H    3.2372925604  -1.9674399051  -0.7143148885
H    4.2207093569  -1.0271010745  -1.8396953028
H    4.7229359070  -1.1967824771  -0.1501314476
H    3.8969288662   1.8644416406   0.4028458606
H    4.7961326049   1.1984055700  -0.9471726982
H    3.3026254516   2.0579139743  -1.2619776540
*