! 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 "WATER"
end
*xyz 0 1
O   -0.5779693409  -2.6326819596  -0.8264211537
O    2.5493979767   2.6243532706   0.0397573666
O    0.5035336994   3.3957027550   0.5143582713
N   -0.8176806725  -0.4131549507  -0.4125423720
N    1.2356391620  -1.2902525963  -1.0811504257
N   -1.4586129498   1.5824495750   0.2314009392
N    0.8760287565   1.2154768727  -0.1791893453
C    3.3258865404  -2.2742442010  -0.2368895239
C    2.2265410175  -2.3296356131  -1.2876247548
C   -2.2121807990  -0.4620125610  -0.2416285125
C    2.8397345674  -2.5386984297   1.1813910525
C   -2.5988733928   0.8128445217   0.1640026417
C   -0.3803328079   0.8648815180  -0.1127274639
C   -0.0335130967  -1.5437049665  -0.7821263575
C   -3.1653914287  -1.4557670490  -0.4097265141
C   -3.9124370674   1.1525626151   0.4216850641
C    3.9673187029  -2.4746239111   2.2002085851
C   -4.4900942612  -1.1210162761  -0.1526054962
C   -4.8628423737   0.1563661104   0.2574890983
C    1.2306718348   2.4821171752   0.1531063519
C    3.0964500888   3.9003253072   0.3570749483
H    3.8239009610  -1.2999186791  -0.2838502330
H    4.0826904990  -3.0143922750  -0.5114042628
H    1.7339437487  -3.3002567337  -1.2727599217
H    2.6609963648  -2.2091136854  -2.2816034968
H    2.0694013562  -1.8111620560   1.4525756229
H    2.3611369102  -3.5216010197   1.2219365605
H    1.5681354831  -0.3432960774  -0.9060799763
H   -2.9154299094  -2.4540720772  -0.7251639243
H   -4.1807700098   2.1521450838   0.7341200864
H    4.7447261038  -3.2088092099   1.9813485695
H    4.4383858218  -1.4899923593   2.2065055576
H    3.6042074866  -2.6710345434   3.2094822325
H   -5.2490014952  -1.8812359887  -0.2769913629
H   -5.9039461233   0.3765559493   0.4491392015
H    2.8960880495   4.1813566319   1.3910659566
H    4.1697557473   3.8058641394   0.2176540538
H    2.7193656133   4.6782385904  -0.3070983674
H   -1.3949971459   2.5550391960   0.4992095347
*