! 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   -4.5736130156   0.5504808204  -0.2419697057
O   -1.2575750337  -0.5494216108  -0.7163271279
N   -2.1422360770   1.5684531380  -0.3710739114
N   -2.2379732535   2.5523154784   0.5268042087
N   -2.2148849193   3.3830809839  -1.5560979368
C   -3.9236789618  -1.6374166342   0.6630848756
C   -3.5790976227  -0.4435516431  -0.2582883641
C   -2.1872233074   0.1769152845   0.0284767665
C   -2.7972634168  -2.6730811648   0.6729894437
C   -4.1827190363  -1.1744819980   2.0999654349
C   -5.1884800871  -2.3049015400   0.1173520449
C    0.0719446616  -0.4608930428  -0.4325012988
C   -2.1443402260   2.0748803008  -1.6043185233
C    0.6289826984   0.4000546059   0.5045472015
C    0.8952608698  -1.3115563010  -1.1645512107
C   -2.2737185031   3.6172754909  -0.2315778905
C    2.8483982089  -0.4292682532  -0.0366716537
C    2.0046172684   0.4048846850   0.6916244525
C    2.2622798299  -1.2912140955  -0.9674610515
C    4.3108077824  -0.3932454437   0.1569047728
C    5.1780154665  -0.5548286104  -0.9255511028
C    4.8627669859  -0.1874981943   1.4230022002
C    6.5528088443  -0.5101421737  -0.7481201861
C    6.2374239746  -0.1404499441   1.6001111691
C    7.0890917400  -0.3011840456   0.5153307289
H   -3.5469945526  -0.8059745212  -1.2914870795
H   -1.9572698364   0.1664842327   1.0989691664
H   -1.8883305684  -2.3110264233   1.1556129383
H   -3.1202215538  -3.5515426204   1.2339174288
H   -2.5373583354  -3.0063741149  -0.3325589626
H   -4.3759461385  -2.0385799941   2.7370915198
H   -5.0598525261  -0.5295946665   2.1883915862
H   -3.3320807843  -0.6468298306   2.5364587046
H   -6.0401729274  -1.6241838592   0.1006842093
H   -5.4646562812  -3.1599643539   0.7368350273
H   -5.0343344078  -2.6727214951  -0.8996406948
H   -4.7474464737   0.8238201149   0.6660456746
H   -2.0827016848   1.4751520791  -2.4982632508
H    0.0315311869   1.0881681356   1.0863610347
H    0.4590125392  -1.9927860558  -1.8839996385
H   -2.3389857258   4.6075206397   0.1903678669
H    2.4185067512   1.1030344961   1.4078373703
H    2.8777517905  -1.9747857240  -1.5383669039
H    4.7778596797  -0.6955866271  -1.9218352705
H    4.2148028619  -0.0812398136   2.2840532984
H    7.2060586883  -0.6294183780  -1.6025889314
H    6.6432354002   0.0157019396   2.5910455130
H    8.1615218229  -0.2636842370   0.6534421304
*