! 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    3.9993548381   0.8274039368  -0.3061695497
O    1.2317790507   1.8590068438  -1.3194798569
O    2.4256666023   0.9409274651   1.2733467562
N    0.6770735688  -0.2168309331  -0.6820186912
C    2.1047198719  -0.5274906454  -0.6222254879
C   -0.2978323621  -1.2579643422  -0.6120432185
C   -0.6442168430  -1.9188897849  -1.7999525501
C   -0.8708938740  -1.6063696136   0.6104654490
C    0.3536784883   1.0332522649  -1.0915711821
C   -1.1108542015   1.3884399013  -1.2323124197
C    2.3857761056  -1.8966683709  -0.0167266065
C    2.8237332857   0.5178688214   0.2162120569
C   -1.6099968369  -2.9146145971  -1.7493392579
C   -1.8325596078  -2.6170231430   0.6207305797
C   -1.8052830235   1.5370056808   0.0983858276
C    0.0207820839  -1.5795920205  -3.1008431607
C   -0.5050246993  -0.9496200931   1.9053640834
C   -2.2052542464  -3.2602482847  -0.5436357747
C   -2.9948492871   0.8619890549   0.3505102771
C   -1.2792510414   2.3649578845   1.0872625063
C   -3.6525064655   1.0137634286   1.5632862572
C   -1.9322882006   2.5151273516   2.3020601356
C   -3.1220616379   1.8406682271   2.5441590726
C    4.8229144757   1.7384101578   0.4251983229
H    2.5253333209  -0.5059491079  -1.6318736526
H   -1.6363120475   0.6480965166  -1.8366815597
H   -1.1524298452   2.3314496037  -1.7794727627
H    2.0135661307  -1.9810569454   1.0033741491
H    1.9454195417  -2.6933398014  -0.6142333285
H    3.4624110272  -2.0652314863   0.0007875392
H   -1.8948496572  -3.4273024149  -2.6596442340
H   -2.2931719801  -2.8941520262   1.5612999221
H   -0.0146785338  -0.5133022351  -3.3352816983
H    1.0749695805  -1.8707026135  -3.1002473444
H   -0.4576982893  -2.1076333067  -3.9256690380
H    0.2440209607  -0.1728753063   1.7918874508
H   -1.3857651163  -0.4980951354   2.3643370828
H   -0.1205486409  -1.6892608982   2.6102898809
H   -2.9573211252  -4.0380571759  -0.5163287933
H   -3.4057616720   0.2038158001  -0.4054262415
H   -0.3526613007   2.8995819535   0.9135720422
H   -4.5763973035   0.4796022629   1.7434400017
H   -1.5105161108   3.1604225513   3.0617086208
H   -3.6311998339   1.9571331951   3.4920366291
H    5.7289376159   1.8581135270  -0.1615670544
H    5.0807167471   1.3448017644   1.4082601615
H    4.3375512294   2.7078926349   0.5378473783
*