Many thanks Edoardo, I check out fix from repo, but I have one more related question.
When I calculate DFT energy with this geometry and symmetry D2h, I've got next convergence steps:
convergence iter energy DeltaE RMSDens Diiserr time
      
d= 0,ls=0.0,diis 1 376.8531854784 8.36D+02 7.42D03 2.05D+00 35.1
d= 0,ls=0.0,diis 2 376.9693001770 1.16D01 1.06D03 2.42D02 66.4
d= 0,ls=0.0,diis 3 376.9728220453 3.52D03 4.78D04 7.42D03 99.1
d= 0,ls=0.0,diis 4 376.9737155828 8.94D04 1.81D04 6.75D04 135.7
d= 0,ls=0.0,diis 5 376.9737947831 7.92D05 6.68D05 1.90D04 170.5
Resetting Diis
d= 0,ls=0.0,diis 6 376.9738212817 2.65D05 1.69D05 1.58D06 207.0
d= 0,ls=0.0,diis 7 376.9738223506 1.07D06 5.13D06 2.35D07 242.5
d= 0,ls=0.0,diis 8 376.9738224885 1.38D07 2.39D06 6.22D08 279.1
When I calculate TDDFT energy the convergence steps is:
convergence iter energy DeltaE RMSDens Diiserr time
      
d= 0,ls=0.0,diis 1 376.8531372345 8.36D+02 7.50D03 2.05D+00 96.9
!! scf_movecs_sym_adapt: 108 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated
d= 0,ls=0.0,diis 2 376.9692666795 1.16D01 1.08D03 2.42D02 185.5
!! scf_movecs_sym_adapt: 106 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated
d= 0,ls=0.0,diis 3 376.9727907722 3.52D03 4.97D04 7.42D03 275.1
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
d= 0,ls=0.0,diis 4 376.9737147876 9.24D04 2.30D04 6.76D04 376.3
!! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated
Symmetry fudging
d= 0,ls=0.0,diis 5 376.9737940057 7.92D05 7.10D05 1.88D04 476.4
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Symmetry fudging
Resetting Diis
d= 0,ls=0.0,diis 6 376.9738202880 2.63D05 1.67D05 1.63D06 575.9
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Symmetry fudging
d= 0,ls=0.0,diis 7 376.9738213538 1.07D06 5.21D06 2.43D07 675.0
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Symmetry fudging
d= 0,ls=0.0,diis 8 376.9738215016 1.48D07 2.58D06 6.36D08 775.6
And TDDFT with DFWeigend Coulomb Fitting (after applying the fix only) is:
convergence iter energy DeltaE RMSDens Diiserr time
      
d= 0,ls=0.0,diis 1 376.8534828617 8.36D+02 7.46D03 2.05D+00 89.9
!! scf_movecs_sym_adapt: 108 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated
d= 0,ls=0.0,diis 2 376.9696746812 1.16D01 1.07D03 2.42D02 98.3
!! scf_movecs_sym_adapt: 106 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated
d= 0,ls=0.0,diis 3 376.9732008776 3.53D03 4.83D04 7.41D03 106.1
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated
d= 0,ls=0.0,diis 4 376.9740934347 8.93D04 1.88D04 6.74D04 115.0
!! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated
Symmetry fudging
d= 0,ls=0.0,diis 5 376.9741727345 7.93D05 6.55D05 1.89D04 124.0
Resetting Diis
d= 0,ls=0.0,diis 6 376.9741992716 2.65D05 1.71D05 1.59D06 132.9
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Symmetry fudging
d= 0,ls=0.0,diis 7 376.9742003410 1.07D06 5.09D06 2.36D07 142.2
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Symmetry fudging
d= 0,ls=0.0,diis 8 376.9742004805 1.39D07 2.42D06 6.22D08 151.2
Why symmetry is "fudging" in two last cases?
P.S. It is observed on Nwchemdev.revision26871src.20150224 and Nwchemdev.revision26971src.20150401 with fix
