! 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    3.9126796294   1.0798214107  -0.8942890937
O    1.4027319823   1.8759160718   0.7215378910
O    3.5267439906  -0.2432727700   0.8612792668
N    0.7700476277  -0.1526985742   0.0165986991
C    1.8955575238  -0.1296331404  -0.9181804591
C   -0.2088930065  -1.1884726835  -0.0595897953
C   -1.1407512586  -1.1547977809  -1.1032322760
C   -0.2111296771  -2.2129064281   0.8912835777
C    0.6015700582   0.9482925377   0.7863670904
C   -0.6000578545   1.0212528049   1.7047176467
C    2.1392929335  -1.4807300712  -1.5801334280
C    3.1738534824   0.2446518342  -0.1838874771
C   -2.0925245332  -2.1648271681  -1.1736966453
C   -1.1899048115  -3.1993296554   0.7939195420
C   -1.8465665153   1.4079188692   0.9480139456
C   -1.1358383897  -0.0628433373  -2.1284945731
C    0.7780484367  -2.2619836573   2.0163549399
C   -2.1221993495  -3.1779874517  -0.2293881248
C   -1.9191888854   2.6321676592   0.2861842322
C   -2.9293878542   0.5389122083   0.8749949794
C   -3.0479796279   2.9726838982  -0.4446582823
C   -4.0598813522   0.8780627245   0.1453674754
C   -4.1205905960   2.0936114016  -0.5210250969
C    5.1964950517   1.4269453859  -0.3707833475
H    1.7105540972   0.6151867620  -1.6969762262
H   -0.3701491764   1.7721167701   2.4615560485
H   -0.7617847211   0.0794897735   2.2269461727
H    2.3161453968  -2.2678484760  -0.8480838163
H    1.3062462130  -1.7779120048  -2.2136446784
H    3.0177987215  -1.4114440811  -2.2216045612
H   -2.8259205404  -2.1474476905  -1.9701380683
H   -1.2114795478  -3.9966493231   1.5266542225
H   -2.0891471667  -0.0262672913  -2.6529874985
H   -0.9657850120   0.9199172133  -1.6905028854
H   -0.3615043077  -0.2212436878  -2.8833849193
H    0.4081125245  -1.7242364030   2.8933351968
H    0.9523426277  -3.2906061683   2.3301511657
H    1.7363337287  -1.8204172813   1.7528978433
H   -2.8740228245  -3.9539565193  -0.2920101385
H   -1.0872577698   3.3247347397   0.3362386690
H   -2.8841655241  -0.4177958260   1.3815760385
H   -3.0892363820   3.9251214082  -0.9569609889
H   -4.8914519689   0.1873250648   0.0935094813
H   -5.0001425583   2.3565141695  -1.0940702158
H    5.6383162920   2.1076355294  -1.0922074028
H    5.8343598273   0.5500431039  -0.2656171016
H    5.1091882842   1.9308452106   0.5910791324
*