! 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    3.0401015030   2.4105317421   0.3953690553
O    1.0747357411   0.7059710308   0.8554098502
N    2.1856267083  -1.1457047239  -0.0017091515
N    2.0098797040  -1.9160096827  -1.0815034955
N    2.5361138885  -3.1688178549   0.7025018807
C    4.5746988646   0.8468440828  -0.5533438413
C    3.3449772526   1.0362468110   0.3634725707
C    2.0593678504   0.2931725213  -0.0575517134
C    5.1001769717  -0.5920128300  -0.5141479054
C    4.2698727081   1.2336768078  -2.0014581666
C    5.6919380472   1.7498829109  -0.0149366894
C   -0.2481237509   0.5494560744   0.5717740616
C    2.4995306568  -1.9069493043   1.0503858338
C   -1.1268417041   1.0401462427   1.5336482954
C   -0.7502683398  -0.0488459994  -0.5764719095
C    2.2382760565  -3.1140578598  -0.6113230976
C   -3.0219563652   0.3255850234   0.2047882588
C   -2.4910344865   0.9285783270   1.3480747189
C   -2.1243282974  -0.1525628904  -0.7458017598
C   -4.4793123610   0.1843461880   0.0190148631
C   -5.0535002345   0.2636017721  -1.2517938343
C   -5.3192946083  -0.0458941688   1.1107610505
C   -6.4207714972   0.1097716927  -1.4258253683
C   -6.6869874293  -0.1963275705   0.9372675375
C   -7.2442851284  -0.1220309931  -0.3321612945
H    3.6245940919   0.6802073381   1.3675830150
H    1.7888493798   0.5488677623  -1.0851353065
H    6.0778596607  -0.6300025052  -0.9978315813
H    5.2350739410  -0.9521526386   0.5082142532
H    4.4681045280  -1.2992195082  -1.0493198760
H    5.1789229136   1.1699015157  -2.6017260265
H    3.8956611202   2.2542740766  -2.0868096088
H    3.5398647104   0.5678664583  -2.4657621761
H    5.4512728377   2.8088512587  -0.0921420885
H    6.6086102127   1.5805158648  -0.5818720642
H    5.9122262959   1.5308373073   1.0323796840
H    2.3959539916   2.5664574201   1.0923751172
H    2.6837386351  -1.5154999746   2.0381648853
H   -0.7360139532   1.5165254108   2.4236513931
H   -0.1081421100  -0.4593908309  -1.3425662217
H    2.1761692225  -3.9880906100  -1.2399066150
H   -3.1499251014   1.3360333685   2.1039446642
H   -2.4910507345  -0.6459458737  -1.6366456519
H   -4.4303487008   0.4633798002  -2.1146361612
H   -4.9017011946  -0.1315226865   2.1061525034
H   -6.8437907298   0.1786545451  -2.4194681740
H   -7.3176493547  -0.3813471893   1.7969676802
H   -8.3108291977  -0.2429555407  -0.4680330470
*