! 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   -2.6358576232   0.0603247844  -1.3170636602
O    0.5670122583  -3.0490427308   0.7129659151
O   -1.5350149880  -1.4205245117   0.9042415801
O   -3.8815026583   0.6568087561   0.4332838662
N   -0.3722752640   0.3807292885   0.2088939641
C   -1.5425253027   1.2326780425   0.4193469863
C    0.8846665079   1.0326844241   0.0423056078
C    1.1710350744   1.6357282823  -1.1887765417
C    1.7931354200   1.0727077304   1.1068662916
C   -1.7045590075   1.6899881431   1.8584415414
C   -0.4977140398  -0.9445978126   0.4569386800
C   -2.8125087985   0.5923581137  -0.1224935625
C    2.3833801762   2.3011982044  -1.3332539293
C    2.9986397812   1.7432337645   0.9160112315
C    0.2278903154   1.5440317590  -2.3500991129
C    1.5557313556   0.3750754182   2.4133069169
C    3.2915340938   2.3587902632  -0.2883141202
C    0.6320620980  -1.8241520487   0.1308812791
C    1.7126125046  -1.7710084252  -0.6960369684
C    2.3467496726  -3.0383450624  -0.6093280397
C    1.6097207562  -3.7655299020   0.2656628256
C   -3.7599541364  -0.5774140592  -1.9233878057
H   -1.3861275494   2.1239938572  -0.1966692343
H   -1.8919184253   0.8598834198   2.5375799127
H   -0.8057083610   2.2123100475   2.1836590215
H   -2.5294776618   2.3954137882   1.9408579926
H    2.6218508423   2.7665227896  -2.2815801157
H    3.7135939129   1.7825640361   1.7285178740
H    0.7505185410   1.7599768844  -3.2806685155
H   -0.2187281491   0.5550251435  -2.4368044269
H   -0.5912965704   2.2624629986  -2.2711221352
H    1.9457272440  -0.6450918764   2.3841675712
H    2.0762421096   0.8895197859   3.2201789619
H    0.5063452039   0.3111580223   2.6932138039
H    4.2323161813   2.8779606517  -0.4161607491
H    2.0289901402  -0.9417401462  -1.3061045542
H    3.2342186986  -3.3609120545  -1.1278557827
H    1.7096646534  -4.7673083892   0.6513587461
H   -4.1247227231  -1.4020004161  -1.3117391543
H   -3.4058379093  -0.9668083848  -2.8730780931
H   -4.5709001045   0.1270830856  -2.1039229085
*