! 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    3.4971355835  -0.0047140126   0.5660588183
O    1.3981445206   1.9904645976   0.3649626303
O    3.8968621153   1.1454515538  -1.3041630054
N    0.8191590589  -0.1164761947  -0.1347389001
C    1.8694112516  -0.1288129832  -1.1542445086
C   -0.1519726963  -1.1633654208  -0.1012785071
C   -1.1531869148  -1.1761633797  -1.0810338107
C   -0.0858488513  -2.1485338488   0.8865242309
C    0.6552919195   1.0342654439   0.5606899631
C   -0.4717511258   1.1176078926   1.5674005657
C    2.1498459219  -1.5308722624  -1.6820334710
C    3.1767082137   0.4449470354  -0.6333880345
C   -2.1004529233  -2.1913834524  -1.0485353242
C   -1.0616257634  -3.1437297213   0.8917332943
C   -1.7801268031   1.4552241604   0.8952899170
C   -1.2207518072  -0.1327863155  -2.1540184259
C    0.9694277572  -2.1651415524   1.9517084514
C   -2.0596160836  -3.1679625978  -0.0660819300
C   -1.9211909675   2.6461984984   0.1855318016
C   -2.8554569049   0.5758714974   0.9529569488
C   -3.1121968405   2.9462957866  -0.4591174614
C   -4.0489952698   0.8753744230   0.3114940208
C   -4.1798060079   2.0598672069  -0.3997719482
C    4.7176545669   0.4690201380   1.1377131693
H    1.5780432016   0.5087455820  -1.9936693206
H   -0.2013876371   1.9012120398   2.2764266529
H   -0.5724621127   0.1927300860   2.1342472029
H    2.9795000636  -1.4893761442  -2.3873517058
H    2.4147354536  -2.2255454834  -0.8856778708
H    1.2942600018  -1.9338784143  -2.2204504857
H   -2.8862812844  -2.2066183957  -1.7933923410
H   -1.0288812617  -3.9101929237   1.6566337642
H   -0.9598694367   0.8613432269  -1.7938574278
H   -0.5445865144  -0.3670052942  -2.9804940368
H   -2.2257079347  -0.0739696148  -2.5687799940
H    1.7759561423  -1.4624952310   1.7633918903
H    0.5409530239  -1.9236118247   2.9267335320
H    1.4078637424  -3.1597174359   2.0396961359
H   -2.8093211620  -3.9483213805  -0.0475822061
H   -1.0946248222   3.3446385411   0.1314164677
H   -2.7564492216  -0.3566048502   1.4958134062
H   -3.2067100449   3.8736622721  -1.0090356455
H   -4.8755654647   0.1787011335   0.3640793644
H   -5.1094167024   2.2931749223  -0.9024645413
H    4.8095685806  -0.0265684870   2.0994641802
H    4.6863478190   1.5474771258   1.2916228798
H    5.5772633014   0.2141372756   0.5189483990
*