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Extracts from control for O$ _2$ in $ D_{2h}$ Symmetry

# HF-SCF/SVP


# Triplet-sigma in D2h
#
$coord
   0.0             0.0               1.08597397921317       o
   0.0             0.0              -1.08597397921317       o
$symmetry d2h
$closed shells
 ag      1-3                         ( 2 )
 b1u     1-2                         ( 2 )
 b2u     1                           ( 2 )
 b3u     1                           ( 2 )
$open shells type=1
 b2g     1                           ( 1 )
 b3g     1                           ( 1 )
$roothaan          1
      a = 1    b = 2
$energy      SCF               SCFKIN            SCFPOT
     1   -149.4774402750    149.4798706643   -298.9573109393


# Singlet-delta in D2h : xx-yy component
# where x = b2g and y = b3g.  In D-infinity-h, b2g and b3g combine to eg.
#
$coord
   0.0             0.0               1.08597397921317       o
   0.0             0.0              -1.08597397921317       o
$symmetry d2h
$closed shells
 ag      1-3                         ( 2 )
 b1u     1-2                         ( 2 )
 b2u     1                           ( 2 )
 b3u     1                           ( 2 )
$open shells type=1
 b2g     1                           ( 1 )
 b3g     1                           ( 1 )
$roothaan          2
$rohf
1b2g-1b3g    a = 0      b = 2
1b2g-1b2g    a = 1      b = 0
1b3g-1b3g    a = 1      b = 0
$energy      SCF               SCFKIN            SCFPOT
     1   -149.4297623516    149.4298351805   -298.8595975321


# Singlet-delta in D2h : xy+yx component 
# (an example of the general type: [xy]-singlet)
# where in D2h x = b2g and y = b3g are of different symmetry.
# In D-infinity-h, b2g and b3g combine to eg; see the reference 
# calculation in D3d above.
#
$coord
   0.0             0.0               1.08597397921317       o
   0.0             0.0              -1.08597397921317       o
$symmetry d2h
$closed shells
 ag      1-3                         ( 2 )
 b1u     1-2                         ( 2 )
 b2u     1                           ( 2 )
 b3u     1                           ( 2 )
$open shells type=1
 b2g     1                           ( 1 )
 b3g     1                           ( 1 )
$roothaan          2
$rohf
1b2g-1b3g    a = 1      b = -2
1b2g-1b2g    a = 0      b =  0
1b3g-1b3g    a = 0      b =  0
$energy      SCF               SCFKIN            SCFPOT
     1   -149.4297623501    149.4298391833   -298.8596015334



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