! 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    2.4155191097  -2.5756937915  -1.1033778750
O    1.8048416906  -2.3473523327   1.0282149255
O    2.3965732901   0.5831266521   0.7267488315
O    0.0428454183   2.8356451198   1.0690851223
N    0.8730319573  -1.0669210218  -0.6664152390
N    0.3308445611  -0.1075437565   0.1505985810
C    1.2911868258  -0.7493382783  -2.0243202189
C   -1.0912576024   0.0543409493   0.1186651121
C    2.0118697090  -2.0393573776  -2.3747404176
C   -1.8754903114  -0.7014847745   1.0011494244
C   -1.6620908195   0.9430331190  -0.7954678619
C    1.7052591729  -2.0143356125  -0.1235297991
C    1.1907723692   0.6994199851   0.8416888995
C   -3.2557439100  -0.5572093633   0.9438801548
C   -3.0521332338   1.0539718126  -0.8205609906
C   -1.2673601310  -1.6279958177   2.0086362335
C   -0.8745684960   1.7807198624  -1.7580302118
C   -3.8424500880   0.3113732563   0.0354422112
C    0.5581918592   1.7331333197   1.7662234385
C    1.0369659917   3.6747410149   0.5194709908
H    1.9534088143   0.1185197475  -2.0477752173
H    0.4412847438  -0.5732050712  -2.6791452569
H    1.3514732015  -2.7569394526  -2.8614373443
H    2.8956071291  -1.8858820224  -2.9875079176
H   -3.8768416626  -1.1296780304   1.6211523384
H   -3.5125130405   1.7373879487  -1.5234746058
H   -2.0470246105  -2.0937453310   2.6084212429
H   -0.6923192269  -2.4251210958   1.5424564640
H   -0.5960597611  -1.1063811202   2.6923563443
H   -1.1833803651   2.8234418799  -1.6920266165
H    0.1991080982   1.7504703708  -1.6007314367
H   -1.0628349708   1.4601692183  -2.7836564375
H   -4.9193532473   0.4118804944   0.0021885686
H    1.3324864945   2.0332212153   2.4812034060
H   -0.2635355012   1.2937090160   2.3337672566
H    1.6062239713   3.1962431696  -0.2838406622
H    1.7459210082   4.0143319558   1.2820088712
H    0.5346768373   4.5452367232   0.1015186853
*