! 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    3.2147071701   0.4464432368  -1.3267763141
O    1.4497435332   1.8162453978   0.4811793384
O    4.2412642962   0.3738446628   0.6492970846
N    0.8609755327  -0.2752552527  -0.0780809944
C    2.1478839123  -0.7945847395   0.3826367352
C   -0.1552094350  -1.2117617940  -0.4386318502
C   -0.1726571697  -1.7149052354  -1.7483132256
C   -1.0982687624  -1.6180284680   0.5101210160
C    0.6359941721   1.0575807291  -0.0340220565
C   -0.6241518692   1.5866783174  -0.6879834261
C    2.2047495744  -1.0776070191   1.8735560436
C    3.3019043383   0.0998631304  -0.0572615367
C   -1.1533362157  -2.6351986672  -2.0935254759
C   -2.0633881530  -2.5475257745   0.1222293976
C   -1.8090567661   1.6351094304   0.2430863520
C    0.8289561820  -1.2708508926  -2.7704416661
C   -1.1480803707  -1.1051159826   1.9191818033
C   -2.0931145157  -3.0537882152  -1.1623701156
C   -2.9734548312   0.9406069876  -0.0662937527
C   -1.7605714458   2.3779142932   1.4204627196
C   -4.0700373353   0.9829421356   0.7837268947
C   -2.8533719732   2.4178841745   2.2739048363
C   -4.0119317451   1.7191519648   1.9589151792
C    4.2364907432   1.2966287075  -1.8454217411
H    2.2990023767  -1.7426893125  -0.1446046660
H   -0.8803748241   1.0029621198  -1.5725268789
H   -0.3857996521   2.5956637207  -1.0294650602
H    3.1693321585  -1.5054781631   2.1408682219
H    2.0491297981  -0.1799154715   2.4699399096
H    1.4473091389  -1.8094752011   2.1448829586
H   -1.1834193212  -3.0253235296  -3.1031933666
H   -2.8042691416  -2.8667438897   0.8451882166
H    0.5529165550  -1.6389122769  -3.7573495802
H    0.9077213633  -0.1857984531  -2.8304051008
H    1.8288407409  -1.6487192517  -2.5514104717
H   -0.8973466047  -1.8981202677   2.6261409203
H   -0.4765741745  -0.2735040050   2.1084658982
H   -2.1572204349  -0.7701302754   2.1600660090
H   -2.8521121529  -3.7717088318  -1.4448233818
H   -3.0203885827   0.3526589895  -0.9752326682
H   -0.8645748766   2.9312180045   1.6749059614
H   -4.9680794126   0.4351485998   0.5291971806
H   -2.8012687935   2.9985594846   3.1857473870
H   -4.8647303334   1.7517461349   2.6243773100
H    5.2111678555   0.8100060264  -1.8255484513
H    4.2892738689   2.2360254678  -1.2955213631
H    3.9601455564   1.5017094232  -2.8753185272
*