! 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   -3.5636104491  -1.2959572844  -1.4018918401
O   -1.0585964527  -1.1435149567  -0.3760714657
N   -2.0597226821   0.9552491051  -0.2192563712
N   -2.0376756895   1.9933751442   0.6248083696
N   -2.1429029410   2.7085597028  -1.4967407219
C   -4.6499721287  -0.6233677163   0.6327925827
C   -3.3637757932  -1.1746350672  -0.0149886658
C   -2.0633666266  -0.4067089372   0.2712499785
C   -4.4193956255  -0.3860613128   2.1260136755
C   -5.1681344415   0.6634195007  -0.0156010202
C   -5.7266058814  -1.7043510708   0.4773371242
C    0.2577129153  -0.8495737730  -0.1861412666
C   -2.1228850161   1.3977644133  -1.4788771255
C    1.1441665384  -1.5239532605  -1.0208413664
C    0.7462590473   0.0379391890   0.7637319853
C   -2.0964234717   3.0176481931  -0.1854294981
C    3.0210649881  -0.4169461935   0.0362906724
C    2.5037332113  -1.3101677544  -0.9054821806
C    2.1161207447   0.2431751754   0.8634751596
C    4.4739595907  -0.1774815776   0.1398849637
C    5.0785470282   0.0617220663   1.3757353478
C    5.2798162028  -0.1813941917  -1.0009120653
C    6.4432415159   0.2923953731   1.4670941527
C    6.6448047585   0.0457543793  -0.9093657597
C    7.2331353486   0.2850783086   0.3251889506
H   -3.1919772259  -2.1616693042   0.4391955335
H   -1.8935405842  -0.3492385545   1.3485797278
H   -5.3660091419  -0.1515530236   2.6159360208
H   -4.0087647320  -1.2699541790   2.6199493665
H   -3.7470236107   0.4509668510   2.3197828220
H   -6.1480220149   0.9040847969   0.4019835890
H   -5.2952268818   0.5625045765  -1.0934624935
H   -4.5324002033   1.5273540664   0.1749360881
H   -5.4186446230  -2.6472689637   0.9351691834
H   -5.9617504031  -1.9018238882  -0.5686013940
H   -6.6502153948  -1.3892236668   0.9659065762
H   -2.9094417067  -1.9070894599  -1.7567756305
H   -2.1371668554   0.7543965290  -2.3421533523
H    0.7634704228  -2.2235469497  -1.7539424880
H    0.0946790650   0.5886870148   1.4274758076
H   -2.0975015025   4.0308517810   0.1840625388
H    3.1714152344  -1.8625307289  -1.5542178586
H    2.4720310426   0.9576323126   1.5946970790
H    4.4828155346   0.0501085639   2.2799663698
H    4.8360273988  -0.3442598082  -1.9750736454
H    6.8915348459   0.4711071457   2.4356696206
H    7.2482629745   0.0441809067  -1.8076892602
H    8.2977728988   0.4642366133   0.3964706399
*