! 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    3.9725200124   0.3004142484   1.3421330810
O    1.3567649739   0.4794673371   0.5561544362
N    2.2038707507  -1.6262831483   0.0747622754
N    2.2462528796  -2.5622621214  -0.8776996251
N    2.1636255340  -3.5073415849   1.1542849172
C    3.9322975118   1.7309641178  -0.6768547392
C    3.6563373625   0.3536938198  -0.0278266127
C    2.2494842358  -0.2119148567  -0.2607724893
C    3.0866565694   2.8687229471  -0.1002706821
C    5.4118793815   2.0551888404  -0.4453269079
C    3.6898960128   1.6361557872  -2.1846541589
C    0.0146277047   0.3711098052   0.3529207358
C    2.1596107397  -2.2017911851   1.2782504267
C   -0.7847457116   1.0956334435   1.2317781629
C   -0.5751891305  -0.3876799407  -0.6499396047
C    2.2227040256  -3.6682435127  -0.1810644642
C   -2.7784090320   0.3123543842   0.1001385430
C   -2.1599166806   1.0634081037   1.1030860517
C   -1.9584428494  -0.4066408210  -0.7651966976
C   -4.2477931198   0.2785321278  -0.0350752161
C   -4.8495710135   0.2097575259  -1.2934357564
C   -5.0719345274   0.3119635633   1.0917459323
C   -6.2300180588   0.1717834565  -1.4207671843
C   -6.4525792202   0.2772737396   0.9644169708
C   -7.0383191232   0.2056359923  -0.2923745594
H    4.3340305056  -0.3533391035  -0.5180843679
H    1.9887900886  -0.1477999560  -1.3199618427
H    3.4297355642   3.8191524483  -0.5132780727
H    2.0290700942   2.7778895038  -0.3445063671
H    3.1758076064   2.9536447096   0.9853611660
H    5.6758541767   2.9855331489  -0.9510011887
H    6.0627559678   1.2715617230  -0.8401732805
H    5.6452695234   2.1816334143   0.6119539975
H    4.0397410056   2.5443008619  -2.6779370891
H    2.6337343135   1.5293516537  -2.4388865632
H    4.2283185989   0.7959945719  -2.6295977903
H    3.4429506209   0.9522694572   1.8151808846
H    2.1095764269  -1.6556595894   2.2055403935
H   -0.3246305892   1.6920497304   2.0091314562
H    0.0027777316  -0.9802555624  -1.3455940849
H    2.2415956857  -4.6350947345  -0.6583420228
H   -2.7572157748   1.6521530106   1.7875805386
H   -2.3959264279  -1.0208523089  -1.5416639394
H   -4.2364803979   0.2048561499  -2.1859862372
H   -4.6333620754   0.3457256638   2.0812183370
H   -6.6744410520   0.1235279880  -2.4062347027
H   -7.0718700604   0.2978121277   1.8516198702
H   -8.1153485173   0.1768628250  -0.3915702736
*