! 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   -0.5183054889  -1.8742834180   0.9925362929
O   -2.7364349692   0.6125337546  -1.7503379971
O   -0.2569772630  -0.8628784401  -0.9826159223
O   -0.2318700504   2.4088186469  -1.9377282710
N   -0.4866157678   1.5993275972   0.1799920561
N    1.6152721677   1.6510359088  -0.8628094796
N    3.5854363527   0.9201997053  -1.5219969066
C   -0.0982543585   0.4616365011   1.0082761841
C   -0.6610224749   0.5082066884   2.4245946296
C   -1.9190236712   1.9096373532   0.1453871318
C   -0.3343366508  -0.8263760936   0.2211375142
C    0.2207304288   1.9041080632  -0.9348370226
C   -0.2598672447   1.7737695570   3.1657345264
C   -2.7428298869   0.8063652823  -0.4108830912
C   -0.5397287480  -3.1787760308   0.3877192079
C    0.8137359279  -3.6406250295  -0.1189010844
C   -3.4807904263  -0.1623056590   0.1866794097
C    1.9618900682  -3.4866880770   0.8816822852
C    2.5031714614   1.9738949336   0.1399865809
C    2.3272615007   1.0201793856  -1.8357438647
C   -3.9490547917  -1.0163666323  -0.8561416530
C   -3.4609753365  -0.4976815100  -2.0055218402
C    3.7071247484   1.5189711620  -0.2925685708
C    2.5172667478  -2.0988703736   0.9771562375
C    2.6974039709  -1.4187824084   2.1039395103
H    0.9866420819   0.4779314265   1.1365424716
H   -1.7444803402   0.3820981808   2.4415640635
H   -0.2526808770  -0.3502555067   2.9579192115
H   -2.0609378229   2.8370389705  -0.4062271509
H   -2.2520543644   2.1094182372   1.1618507078
H   -0.6873209299   2.6759975441   2.7276917347
H   -0.5966371482   1.7256310388   4.2007447990
H    0.8247728138   1.8964225782   3.1818023384
H   -1.2877308857  -3.2055456446  -0.4074717971
H   -0.8815727789  -3.8301059964   1.1904141346
H    1.0712773117  -3.1471511419  -1.0576350970
H    0.6899757310  -4.6989478697  -0.3597863780
H   -3.6684352604  -0.2621156226   1.2437719064
H    2.7715062656  -4.1451618777   0.5519501362
H    1.6607340741  -3.8433228455   1.8707129783
H    2.2186436449   2.5246373282   1.0210525258
H    1.8673993460   0.6462227549  -2.7364712206
H   -4.5661399827  -1.8943249734  -0.7584049134
H   -3.5550802231  -0.7868763537  -3.0398537641
H    4.6564594034   1.5977822650   0.2119374941
H    2.8174109117  -1.6422884696   0.0356524693
H    3.1466490798  -0.4331446814   2.1052157492
H    2.4142400421  -1.8252541754   3.0683522308
*