! 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   -0.5596476649  -2.6054181780   0.7696467344
O    2.5024866872   2.7444784876   0.2696040915
O    0.4749089986   3.4893166365  -0.3135666308
N   -0.8096018083  -0.3846681934   0.3598429700
N    1.2457746041  -1.2672907438   1.0344138272
N   -1.4547448029   1.6207756290  -0.2449591827
N    0.8587882793   1.2848739159   0.2912792706
C    2.6842481122  -3.0176084643   0.0014581987
C    2.1836193429  -2.3481245498   1.2741844642
C   -2.1897251537  -0.4548412449   0.1029044458
C    3.4513782542  -2.0823820577  -0.9233107320
C   -2.5795319928   0.8262559511  -0.2785478921
C   -0.3826640191   0.9114676853   0.1360894976
C   -0.0237273803  -1.5120700906   0.7304750446
C   -3.1254925728  -1.4764144551   0.1710594936
C   -3.8821516944   1.1445513555  -0.6094969945
C    3.9526831699  -2.7865745830  -2.1746323797
C   -4.4388803933  -1.1629938699  -0.1598210662
C   -4.8155572258   0.1206558984  -0.5454329050
C    1.2003881835   2.5752088246   0.0478598856
C    3.0312441080   4.0521382335   0.0701491128
H    1.8422525177  -3.4646898034  -0.5349784868
H    3.3319001653  -3.8473763857   0.2995620668
H    3.0219110227  -1.9179133864   1.8219896284
H    1.7243832478  -3.0833837236   1.9344195265
H    2.8159168533  -1.2414189552  -1.2148421990
H    4.2982518042  -1.6517169914  -0.3804159573
H    1.5930731615  -0.3244929109   0.8752206908
H   -2.8679729831  -2.4788214920   0.4665185889
H   -4.1560026336   2.1480409366  -0.9045435583
H    4.6252408433  -3.6094286942  -1.9251704822
H    3.1255240069  -3.2026337443  -2.7528095080
H    4.4977854335  -2.1033509419  -2.8269009886
H   -5.1847492526  -1.9446771600  -0.1145966269
H   -5.8471385241   0.3241840508  -0.7977023841
H    2.5728260124   4.7802841019   0.7394063281
H    4.0913259692   3.9817818332   0.2974730961
H    2.9110470900   4.3839876159  -0.9611990943
H   -1.3964220510   2.6040806311  -0.4707433661
*