! 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   -0.2888857535  -1.1019732413  -0.9221690995
O   -0.9363938582  -0.5236236863   2.1622988303
O   -1.9371487753  -0.9360093829  -2.4299855056
O    0.5942784330   1.2460136561  -2.2938474156
N   -0.4306993601   1.4803295004  -0.2934023463
N    1.7517668933   2.2795539400  -0.6325961022
N    3.0897645788   3.8377514112   0.1585254816
C   -1.6232078452   0.8339429098  -0.8314552467
C   -2.4579811270   1.7589684649  -1.7134238585
C   -0.3332195852   1.6131477859   1.1635324782
C   -1.2921347074  -0.4902495001  -1.5119247185
C    0.5964755098   1.6304634554  -1.1417175107
C   -2.8788095632   3.0249919809  -0.9846446744
C    0.0483670853   0.3533200277   1.8502718555
C    0.1950533640  -2.3648337452  -1.4083277273
C    0.0596723125  -3.4160854588  -0.3306486059
C    1.2451134672  -0.1420860306   2.2461959038
C   -1.3826197180  -3.7198857886   0.0395806471
C    3.0277388324   1.7742753192  -0.7218287184
C    1.8533946582   3.5284686610  -0.1010248256
C    0.9789794779  -1.4128271848   2.8394903146
C   -0.3588654825  -1.5905701139   2.7568574017
C    3.8303939251   2.7455444509  -0.2152682089
C   -1.5623299487  -4.7563659099   1.1030765812
C   -0.6013247545  -5.3594863576   1.7943539783
H   -2.2442151423   0.5654130419   0.0294592867
H   -1.9171771202   2.0116028683  -2.6259346662
H   -3.3489585701   1.2098258170  -2.0187055368
H   -1.2963705528   1.9751381189   1.5246129512
H    0.3855648823   2.3822486652   1.4270382572
H   -3.5242535226   3.6296140052  -1.6217515941
H   -3.4385622485   2.7983308140  -0.0754648885
H   -2.0264223323   3.6463934255  -0.7091024071
H    1.2442854648  -2.2097133213  -1.6612020898
H   -0.3336584247  -2.6564562636  -2.3156951564
H    0.6228931966  -3.1021213099   0.5509649154
H    0.5464541906  -4.3199067148  -0.7073627167
H    2.2039155090   0.3386851742   2.1332764885
H   -1.9333582311  -4.0381107621  -0.8525238438
H   -1.8899619872  -2.8085611389   0.3755859053
H    3.2372403068   0.7909531079  -1.1069766115
H    0.9973225896   4.1704928773   0.0366956788
H    1.6896466494  -2.0995116200   3.2690259089
H   -1.0153723303  -2.3854600889   3.0712655984
H    4.9013219127   2.7164107564  -0.0986729973
H   -2.5946935351  -5.0163514501   1.3185123830
H   -0.8385098377  -6.0939707250   2.5532642402
H    0.4504588398  -5.1512718767   1.6426857267
*