! 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    0.5517278642   2.2411974225  -0.6530909346
N   -1.2946723816   0.9958550911  -0.2860747569
N   -1.2465830849  -1.3098719629   0.0499613255
N   -3.2380169979  -0.1822557607   0.1369397878
C    2.2939220700  -0.0673743977  -0.4910861845
C    2.9887879565   0.2417914228   0.8373041780
C    0.8003953233  -0.1049712760  -0.3632699529
C    4.5106905460   0.2872190335   0.7444301298
C    0.0920671859  -1.2588670824  -0.1102213269
C    0.0784787938   1.1206900503  -0.4504479238
C   -1.9127752547  -0.1808902268  -0.0377334127
C    5.1507842600  -1.0595640857   0.4388561683
C    0.7970463432  -2.5751099648  -0.0000239359
C   -4.1148121166   0.9549494511  -0.0718187941
C   -5.5476683634   0.5686345520   0.2256320277
H    2.6533228786  -1.0189491320  -0.8865021701
H    2.5830097170   0.6883562645  -1.2256783196
H    2.6220352422   1.2031129795   1.2069662024
H    2.6945053253  -0.5042901976   1.5832061954
H    4.8065253856   1.0163423970  -0.0161636494
H    4.9077647676   0.6609415534   1.6919526206
H   -1.8333349594   1.8514813865  -0.3430729911
H    4.8709201065  -1.8060589256   1.1850920907
H    6.2392090581  -0.9875395339   0.4409171025
H    4.8570449158  -1.4455447395  -0.5380834577
H    0.1028100166  -3.3639245088   0.2773276878
H    1.5926328603  -2.5420511857   0.7452869638
H    1.2620451262  -2.8511881662  -0.9481197430
H   -3.6569689904  -1.0933727317   0.2388181004
H   -3.8192091206   1.7784143361   0.5833138092
H   -4.0380316180   1.3147183219  -1.1023034916
H   -5.8842529799  -0.2387851206  -0.4255291238
H   -5.6677730501   0.2498303010   1.2608475405
H   -6.2007629590   1.4237290464   0.0597091892
*