! 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   -0.5753657387  -2.7420065741   0.3084941229
O    2.5220128588   2.5837526369   0.4519966834
O    0.5062065946   3.4263046735  -0.0326635661
N   -0.8306996575  -0.4844579222   0.2433783822
N    1.2311750700  -1.4523832139   0.7573363146
N   -1.4728872088   1.5850611025  -0.0885757785
N    0.8445292645   1.1697936822   0.3719290727
C    2.7757531508  -3.0643532392  -0.3964979025
C    2.1596839651  -2.5571320101   0.9047516324
C   -2.2154165021  -0.5150986421   0.0064639371
C    3.9325334520  -2.2349160823  -0.9470393946
C   -2.6037011088   0.8059057824  -0.2006737742
C   -0.3999937085   0.8282896343   0.1829675548
C   -0.0399681710  -1.6542830954   0.4323388311
C   -3.1583360370  -1.5315020045  -0.0296945160
C   -3.9110061079   1.1707284872  -0.4562620407
C    3.5868388492  -0.8169997768  -1.3801270227
C   -4.4768822245  -1.1718048764  -0.2853991290
C   -4.8517895750   0.1521439713  -0.4977379251
C    1.2134610701   2.4677410180   0.2394861422
C    3.0891187810   3.8847169423   0.3356033312
H    1.9927495042  -3.1740980305  -1.1530837551
H    3.1476454516  -4.0734286881  -0.2007462225
H    2.9449860039  -2.2231686655   1.5841281916
H    1.6448002588  -3.3735139362   1.4099107215
H    4.7311750393  -2.2000477061  -0.1995088217
H    4.3501757649  -2.7706074879  -1.8035461547
H    1.5729727227  -0.4945356326   0.7312928582
H   -2.9032180102  -2.5647620232   0.1327184315
H   -4.1830955916   2.2054664972  -0.6133221013
H    4.4339625519  -0.3567990443  -1.8909565854
H    2.7418749837  -0.8010782821  -2.0714340845
H    3.3389139402  -0.1668770365  -0.5408960141
H   -5.2284628960  -1.9486584129  -0.3186578596
H   -5.8876288828   0.3919437427  -0.6948946947
H    4.1496203847   3.7659489771   0.5396938549
H    2.9656548457   4.2917161065  -0.6681467215
H    2.6648081180   4.5791161988   1.0609565353
H   -1.4133974662   2.5882952625  -0.1888603971
*