! 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    3.4064776179   2.1467244904   1.0975730920
O    1.2017111817   0.7480149240   1.1459185985
N    1.9836556460  -0.9901268049  -0.1686088010
N    2.4204172806  -1.9060445332   0.7017467558
N    1.3551105218  -2.8905945685  -1.0117422603
C    4.5101496092   0.9708508884  -0.6538351420
C    3.4935175504   0.8734412500   0.5053160748
C    2.0779142007   0.4251521112   0.0883523376
C    4.1398590459   2.0800930444  -1.6411487553
C    5.8791296379   1.2856316886  -0.0415579496
C    4.6298210564  -0.3512616603  -1.4162848632
C   -0.1323701314   0.5741729280   0.8657344474
C    1.3398930226  -1.5921259735  -1.1717432696
C   -0.8224415931  -0.4550475280   1.4864701536
C   -0.7856213180   1.4241124164  -0.0156137931
C    2.0294569666  -3.0230412037   0.1486598005
C   -2.8541218301   0.2179741115   0.3514121749
C   -2.1752423020  -0.6217599685   1.2346187568
C   -2.1349552322   1.2416831050  -0.2678916613
C   -4.2935737961   0.0325780231   0.0789878027
C   -5.1326900879   1.1326868442  -0.1078837942
C   -4.8475717874  -1.2464194611  -0.0011066938
C   -6.4839065076   0.9592545934  -0.3678962277
C   -6.1988980180  -1.4198364714  -0.2609081939
C   -7.0230437436  -0.3178451146  -0.4458220029
H    3.8735852990   0.1373049515   1.2268057967
H    1.7666655796   0.9232036314  -0.8357407542
H    3.1648933537   1.9223376558  -2.1079274933
H    4.1316276278   3.0654738608  -1.1759261803
H    4.8713334945   2.1114660308  -2.4511726009
H    6.6405898894   1.3214335077  -0.8229140020
H    6.1811146643   0.5162174987   0.6730846485
H    5.8920277900   2.2453111922   0.4740802034
H    3.7582905249  -0.5662529020  -2.0351533532
H    4.7950969129  -1.2007999177  -0.7510987228
H    5.4835547356  -0.3002351357  -2.0943440572
H    2.9002402038   2.0750075566   1.9124399694
H    0.8934177496  -1.0510321401  -1.9915816706
H   -0.3108850614  -1.1143613215   2.1756121774
H   -0.2514191166   2.2300471649  -0.5032532400
H    2.2350489037  -3.9791110981   0.6036035724
H   -2.7064296996  -1.4137028327   1.7468277914
H   -2.6268951174   1.9021038419  -0.9703374673
H   -4.7333851292   2.1362331941  -0.0311147198
H   -4.2160800639  -2.1176471624   0.1199076008
H   -7.1178826338   1.8256354813  -0.5033787762
H   -6.6066919312  -2.4200074859  -0.3259980298
H   -8.0770346794  -0.4531890867  -0.6492873743
*