! 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    2.1174827897  -2.6353941765   0.6918742462
O    1.8466870523  -1.8613408363  -1.3872892849
O    0.0488734936   1.9466314730  -1.4081903471
O    2.6262245426   2.5593267088  -0.9102152233
N    0.8038722821  -0.9047448243   0.4354622170
N    0.0758356882   0.0496823822  -0.2113617791
C    0.8318766450  -1.0507757906   1.8769180661
C   -1.3487405205  -0.0288518196  -0.1061801926
C    1.5556600695  -2.3908704918   1.9942991102
C   -2.0512357251  -0.9666039674  -0.8666723423
C   -1.9927277151   0.8281923196   0.7946167469
C    1.5948331034  -1.8041468044  -0.2095555281
C    0.6877870232   1.1405516619  -0.7643959881
C   -3.4313186847  -1.0414194362  -0.7004294198
C   -3.3736360653   0.7199171677   0.9280985034
C   -1.3711776287  -1.8839948024  -1.8351997181
C   -1.2563775485   1.8636773553   1.5914019582
C   -4.0883377474  -0.2084442052   0.1896030150
C    2.1884491037   1.2836919728  -0.5450098670
C    2.3777658819   3.5451793068   0.0718429935
H   -0.1736343172  -1.0979885928   2.2940410697
H    1.3765753950  -0.2322503753   2.3517585784
H    2.3642839740  -2.3712701141   2.7191709630
H    0.8739172492  -3.2053488446   2.2338749456
H   -3.9947164407  -1.7597843086  -1.2826820840
H   -3.8900888111   1.3703141227   1.6228734880
H   -2.0962535879  -2.2986118399  -2.5343620321
H   -0.5991864773  -1.3784110706  -2.4126454486
H   -0.9029954069  -2.7286359171  -1.3261645959
H   -0.3061846504   1.5083025557   1.9900759307
H   -1.0444799109   2.7488639413   0.9892170640
H   -1.8578093779   2.1911786930   2.4378368151
H   -5.1615398619  -0.2811134185   0.3069677949
H    2.7113298266   0.5650512864  -1.1822597103
H    2.4530242605   1.0485926513   0.4949960524
H    2.8166909697   4.4771976106  -0.2807198276
H    2.8417029578   3.2844480658   1.0290801386
H    1.3105124195   3.7168105818   0.2436442149
*