! 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    0.4988072145  -0.8501288150   0.7844545195
O   -3.3194005742   0.0393860820   0.2768548417
O   -1.0900681153  -0.6806287123   2.3460397264
O    0.5581164170   1.0142649322  -2.1581679294
N   -0.3478091904   1.6133212477  -0.1548006491
N    1.9754999941   1.6126276740  -0.4994849046
N    4.1330988237   1.2806917574  -0.2065215113
C   -0.2392277445   1.3265904820   1.2785930695
C   -1.2024190637   2.1375540369   2.1336090518
C   -1.6947522904   1.5464799151  -0.7277891055
C   -0.3593527363  -0.1789495629   1.5290995843
C    0.6775385333   1.3716232813  -1.0058561960
C   -1.0269732754   3.6375533771   1.9631798570
C   -2.3237988998   0.1999812996  -0.6320463453
C    0.5343845810  -2.2833465338   0.9137140685
C    1.6214189239  -2.8129100100   0.0043995578
C   -2.0785356757  -0.9830216126  -1.2475299151
C    1.3507404984  -2.6750184657  -1.4882988273
C    2.4253005481   2.6532743291   0.2850886979
C    3.0541631703   0.8255088157  -0.7680643473
C   -2.9703698474  -1.9338496210  -0.6708904271
C   -3.6967148694  -1.2556593470   0.2470340568
C    3.7534940311   2.4289975227   0.4445706732
C    0.2818038429  -3.5531065927  -2.0624289420
C   -0.3665266855  -4.5411724774  -1.4561016371
H    0.7672261025   1.5868572218   1.6115242240
H   -2.2391394369   1.8528242447   1.9513625864
H   -0.9998594739   1.8744187491   3.1724223642
H   -1.6370774113   1.8660938624  -1.7651243636
H   -2.3186389517   2.2831764643  -0.2226014828
H   -1.6944698876   4.1711138225   2.6390980085
H   -0.0088553082   3.9511628203   2.1993849881
H   -1.2537476954   3.9772096661   0.9521225951
H   -0.4462365821  -2.6877848334   0.6579005555
H    0.7526652517  -2.5440429233   1.9508426344
H    1.7754293645  -3.8638616073   0.2612237340
H    2.5614954203  -2.3122304143   0.2507753772
H   -1.3445690548  -1.1610692097  -2.0158207974
H    2.2781032071  -2.8782905013  -2.0340736031
H    1.1099738671  -1.6377970520  -1.7389567007
H    1.7918099055   3.4615004266   0.6082602673
H    2.9838674470  -0.0666786175  -1.3693980358
H   -3.0504825715  -2.9816242269  -0.9097941440
H   -4.4880085125  -1.5447477619   0.9194947384
H    4.4599343963   3.0366900167   0.9860853135
H    0.0386623972  -3.3436453607  -3.1003459855
H   -1.1136294537  -5.1198050987  -1.9839595951
H   -0.1887406341  -4.8231466534  -0.4255150802
*