! 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   -4.4247234811   0.8822867704   0.4762579384
O   -1.3562931300  -0.7057047676  -0.3091716004
N   -2.0590830865   1.4780079162  -0.6766695604
N   -2.0525070271   1.4381041160  -2.0104747901
N   -1.8798724492   3.5536150890  -1.2797471940
C   -4.0049193879  -1.5235109608   0.7794715286
C   -3.6811208380  -0.2210796988   0.0037490319
C   -2.2360119009   0.2803956561   0.1214863148
C   -3.5006823379  -2.7551213485   0.0204725295
C   -3.4252598095  -1.5051048708   2.1935431220
C   -5.5318786042  -1.6402459490   0.8728505218
C   -0.0163426922  -0.5583067542  -0.1135178312
C   -1.9646029829   2.7398181943  -0.2577729242
C    0.5710153643   0.4687609480   0.6147088565
C    0.7848292894  -1.5359522254  -0.6963491598
C   -1.9378911458   2.7017187625  -2.3229717001
C    2.7740256659  -0.4318235944   0.1340634680
C    1.9533181879   0.5234311159   0.7257200900
C    2.1592211676  -1.4717979910  -0.5674605808
C    4.2436175258  -0.3356552033   0.2239009709
C    5.0307990140  -1.4745327905   0.4039488547
C    4.8798281745   0.9026454991   0.1133092234
C    6.4132123366  -1.3778733183   0.4672900608
C    6.2619724501   0.9991034005   0.1752798523
C    7.0347734215  -0.1411939813   0.3508131709
H   -3.8964918877  -0.4017003182  -1.0587355002
H   -2.0477932356   0.5758144267   1.1597072767
H   -2.4179024936  -2.8525533707   0.0312656131
H   -3.9100094535  -3.6610103048   0.4705315826
H   -3.8232642874  -2.7403756478  -1.0226557204
H   -2.3336451297  -1.5322351312   2.1983681787
H   -3.7618199300  -2.3810188730   2.7511798166
H   -3.7437563204  -0.6235127469   2.7533552760
H   -5.8036627334  -2.6042309918   1.3061503738
H   -6.0083841327  -1.5858654693  -0.1104151100
H   -5.9746288309  -0.8717887772   1.5082621818
H   -5.3155186903   0.8257889750   0.1186570213
H   -1.9611158718   3.0183505355   0.7846468349
H   -0.0082425847   1.2337749028   1.1113533066
H    0.3275636658  -2.3388162389  -1.2609630715
H   -1.8880065398   3.0268729420  -3.3501451606
H    2.3888873452   1.3303927420   1.3012580168
H    2.7631645419  -2.2313292010  -1.0476517645
H    4.5596534215  -2.4438742781   0.5133130521
H    4.2910403133   1.7973909546  -0.0475452729
H    7.0060291972  -2.2713713922   0.6134866762
H    6.7357863200   1.9671009970   0.0749367362
H    8.1132744595  -0.0667963604   0.3945255887
*