! 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   -0.4551195710  -1.8756736216   1.0349472544
O   -3.1228531499  -0.1563712424   0.0720695934
O   -0.2933907085  -0.8884199206  -0.9613939185
O   -0.1968366092   2.2907828875  -2.0169413152
N   -0.4914406271   1.5914283330   0.1331876669
N    1.6277109606   1.5668730542  -0.8822648546
N    3.6082085364   0.8368581056  -1.5106752020
C   -0.1372061315   0.4743729192   1.0066934382
C   -0.7676851005   0.5462073917   2.3943713864
C   -1.9120642523   1.9463113207   0.0422237132
C   -0.3335027076  -0.8346221366   0.2435386071
C    0.2371003985   1.8309307602  -0.9846120063
C   -0.4066413994   1.8257438581   3.1324995674
C   -2.7459537423   0.9299858786  -0.6489529863
C   -0.4277019934  -3.1912591709   0.4523870949
C    0.9390769914  -3.6026295478  -0.0594624855
C   -3.1863885577   0.8047524716  -1.9226717396
C    2.0813225829  -3.4258638482   0.9436109264
C    2.5052103302   1.9139403395   0.1222630670
C    2.3525717704   0.9243031856  -1.8375256670
C   -3.8717926366  -0.4460340282  -1.9930915675
C   -3.7937011913  -0.9865856590  -0.7563760874
C    3.7150956482   1.4574068478  -0.2906923623
C    2.5713747058  -2.0175221505   1.0793485751
C    2.6933990625  -1.3522639296   2.2224315477
H    0.9409173179   0.4994779423   1.1858509957
H   -1.8494591397   0.4130294991   2.3595941387
H   -0.3800338459  -0.3000846097   2.9613817400
H   -1.9957253638   2.8961444797  -0.4795923663
H   -2.2819886717   2.1256797556   1.0508350822
H   -0.8167847472   2.7194732075   2.6618240457
H   -0.7921888163   1.7913164458   4.1508710422
H    0.6753441418   1.9540689851   3.1978296099
H   -1.1804156016  -3.2641391656  -0.3355808853
H   -0.7347746760  -3.8425783426   1.2690060160
H    1.1805600945  -3.0895137116  -0.9921251799
H    0.8489041788  -4.6613782543  -0.3137078882
H   -3.0311682838   1.5113835505  -2.7213023886
H    2.9190520058  -4.0368509643   0.5933532776
H    1.7975538811  -3.8255822791   1.9212163701
H    2.2108368788   2.4798500635   0.9900729358
H    1.9034771403   0.5339978847  -2.7366536663
H   -4.3571186059  -0.8809748210  -2.8515443921
H   -4.1653968050  -1.9030552753  -0.3274885592
H    4.6595795767   1.5508660857   0.2203246719
H    2.8712850451  -1.5296067345   0.1535738780
H    3.0927082391  -0.3459636229   2.2530375622
H    2.4045999606  -1.7902081827   3.1712634733
*