N2, ND Gamess output, (3-sigma-g)^-1 photoionization
Tue Nov 11 21:43:26 CST 2003
0.070u 0.056s 0:00.14 85.7% 0+0k 1+0io 0pf+0w

**********************************************************************
SetUp - set up command scripts
**********************************************************************

Work directory (wrkdir) = tst55611
Temporary directory /scratch2/lucchese
Execution on  lucch3
Machine type is  SGIQ
Use  1  processors
Program Version =  s
Location of executable files =  /scratch/lucchese/polyangd/vers
psx defined as:
psx	ps -e
Moving to /scratch2/lucchese/tst55611

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 PtGrp 'Dinfh' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   22     # maximum l to be used for wave functions
 LMaxI  44     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  44     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax    2     # maximum m to use (-1 means use LMax)
 MMaxI   4     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax  12.0    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
 ScatEng  1  10.0   # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 InitSym 'SG'      # Initial state symmetry
 InitSpinDeg 1     # Initial state spin degeneracy
 OrbOccInit 2 2 2 2 2 4  # Orbital occupation of initial state
 OrbOcc     2 2 2 2 1 4  # occupation of the orbital groups of target
 SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
 TargSym 'SG'      # Symmetry of the target state
 TargSpinDeg 2     # Target spin degeneracy
 LMaxK   10     # Maximum l in the K matirx
 IterMax  15    # Maximum Number of iterations
 CnvgKMat 1.0e-6 # Convergence of the K matrix
 NIntReg  10    # Number of integration regions, number needed is controlled
                # by the instability in the integrator
 LMaxEx   -1    # -1 implies all terms (2*LMax) alternatively one can use just
                # LMax to save computer time
 IPot 15.581    # ionization potentail

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test13.ndg
          using the ndg conversion program
**********************************************************************


----------------------------------------------------------------------
ndgcnv - ND Gamess conversion program
----------------------------------------------------------------------

 Begining timer 21:43:28.174 2003/11/11 GMT -06:00
 Unit which contains output from ND Gamess (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
 Convert NDGAMESS output 21:43:28.194 2003/11/11 GMT -06:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Tue Nov 11 21:43:28 CST 2003
0.102u 0.108s 0:00.25 80.0% 0+0k 1+3io 0pf+0w

**********************************************************************
GetBlms - Compute b_(lm)s for point group Dinfh
**********************************************************************


----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------

 Begining timer 21:43:28.553 2003/11/11 GMT -06:00
 lmax =   44
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        276       1  1  1  1  1  1  1
 B1G       1         2        253       1 -1 -1  1  1 -1 -1
 B2G       1         3        253      -1  1 -1  1 -1  1 -1
 B3G       1         4        253      -1 -1  1  1 -1 -1  1
 AU        1         5        231       1  1  1 -1 -1 -1 -1
 B1U       1         6        253       1 -1 -1 -1 -1  1  1
 B2U       1         7        253      -1  1 -1 -1  1 -1  1
 B3U       1         8        253      -1 -1  1 -1  1  1 -1
 Generate blms 21:43:28.625 2003/11/11 GMT -06:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.1

----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------

 Begining timer 21:43:28.704 2003/11/11 GMT -06:00
 lmax =   22
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1         21       1  1  1  1  1  1  1
 A2G       1         2          9       1 -1 -1  1  1 -1 -1
 B1G       1         3         13      -1  1 -1  1 -1  1 -1
 B2G       1         4         13      -1 -1  1  1 -1 -1  1
 PG        1         5         27      -1 -1  1  1 -1 -1  1
 PG        2         6         27      -1  1 -1  1 -1  1 -1
 DG        1         7         29       1 -1 -1  1  1 -1 -1
 DG        2         8         29       1  1  1  1  1  1  1
 FG        1         9         26      -1 -1  1  1 -1 -1  1
 FG        2        10         26      -1  1 -1  1 -1  1 -1
 GG        1        11         28       1 -1 -1  1  1 -1 -1
 GG        2        12         28       1  1  1  1  1  1  1
 SU        1        13         18       1 -1 -1 -1 -1  1  1
 A2U       1        14          7       1  1  1 -1 -1 -1 -1
 B1U       1        15         13      -1 -1  1 -1  1  1 -1
 B2U       1        16         13      -1  1 -1 -1  1 -1  1
 PU        1        17         27      -1 -1  1 -1  1  1 -1
 PU        2        18         27      -1  1 -1 -1  1 -1  1
 DU        1        19         24       1 -1 -1 -1 -1  1  1
 DU        2        20         24       1  1  1 -1 -1 -1 -1
 FU        1        21         26      -1 -1  1 -1  1  1 -1
 FU        2        22         26      -1  1 -1 -1  1 -1  1
 GU        1        23         24       1 -1 -1 -1 -1  1  1
 GU        2        24         24       1  1  1 -1 -1 -1 -1
 Generate blms 21:43:28.754 2003/11/11 GMT -06:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

----------------------------------------------------------------------
GetIRep - compute matrix representation of the symmetry operations
----------------------------------------------------------------------

 Begining timer 21:43:28.824 2003/11/11 GMT -06:00
input unit for the blms (iuin) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 representation form (rtype) = real
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    40
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.000000E+00   0.000000E+00   0.100000E+01   0.360000E+02   0.200000E+01
   3   0.000000E+00   0.000000E+00   0.100000E+01   0.324000E+03   0.200000E+01
   4   0.000000E+00   0.000000E+00   0.100000E+01   0.720000E+02   0.200000E+01
   5   0.000000E+00   0.000000E+00   0.100000E+01   0.288000E+03   0.200000E+01
   6   0.000000E+00   0.000000E+00   0.100000E+01   0.108000E+03   0.200000E+01
   7   0.000000E+00   0.000000E+00   0.100000E+01   0.252000E+03   0.200000E+01
   8   0.000000E+00   0.000000E+00   0.100000E+01   0.144000E+03   0.200000E+01
   9   0.000000E+00   0.000000E+00   0.100000E+01   0.216000E+03   0.200000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  11   0.612323E-16   0.100000E+01   0.612323E-16   0.000000E+00   0.100000E+01
  12  -0.587785E+00   0.809017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  13  -0.951057E+00   0.309017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  14  -0.951057E+00  -0.309017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  15  -0.587785E+00  -0.809017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  16  -0.309017E+00   0.951057E+00   0.612323E-16   0.000000E+00   0.100000E+01
  17  -0.809017E+00   0.587785E+00   0.612323E-16   0.000000E+00   0.100000E+01
  18  -0.100000E+01   0.122465E-15   0.612323E-16   0.000000E+00   0.100000E+01
  19  -0.809017E+00  -0.587785E+00   0.612323E-16   0.000000E+00   0.100000E+01
  20  -0.309017E+00  -0.951057E+00   0.612323E-16   0.000000E+00   0.100000E+01
  21   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
  22   0.000000E+00   0.000000E+00   0.100000E+01   0.360000E+02   0.300000E+01
  23   0.000000E+00   0.000000E+00   0.100000E+01   0.324000E+03   0.300000E+01
  24   0.000000E+00   0.000000E+00   0.100000E+01   0.720000E+02   0.300000E+01
  25   0.000000E+00   0.000000E+00   0.100000E+01   0.288000E+03   0.300000E+01
  26   0.000000E+00   0.000000E+00   0.100000E+01   0.108000E+03   0.300000E+01
  27   0.000000E+00   0.000000E+00   0.100000E+01   0.252000E+03   0.300000E+01
  28   0.000000E+00   0.000000E+00   0.100000E+01   0.144000E+03   0.300000E+01
  29   0.000000E+00   0.000000E+00   0.100000E+01   0.216000E+03   0.300000E+01
  30   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.300000E+01
  31   0.100000E+01   0.000000E+00   0.612323E-16   0.180000E+03   0.200000E+01
  32   0.809017E+00   0.587785E+00   0.612323E-16   0.180000E+03   0.200000E+01
  33   0.309017E+00   0.951057E+00   0.612323E-16   0.180000E+03   0.200000E+01
  34  -0.309017E+00   0.951057E+00   0.612323E-16   0.180000E+03   0.200000E+01
  35  -0.809017E+00   0.587785E+00   0.612323E-16   0.180000E+03   0.200000E+01
  36   0.951057E+00   0.309017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  37   0.587785E+00   0.809017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  38   0.612323E-16   0.100000E+01   0.612323E-16   0.180000E+03   0.200000E+01
  39  -0.587785E+00   0.809017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  40  -0.951057E+00   0.309017E+00   0.612323E-16   0.180000E+03   0.200000E+01
     REAL PART - character table (ctab) matrix
     ROW  1
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW  2
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  3
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01
     ROW  4
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01
 -0.10000000E+01
     ROW  5
  0.20000000E+01 0.16180340E+01 0.61803399E+00-0.61803399E+00-0.16180340E+01
 -0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01-0.16180340E+01
 -0.61803399E+00 0.61803399E+00 0.16180340E+01 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  6
  0.20000000E+01 0.61803399E+00-0.16180340E+01-0.16180340E+01 0.61803399E+00
  0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01 0.61803399E+00
 -0.16180340E+01-0.16180340E+01 0.61803399E+00 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  7
  0.20000000E+01-0.61803399E+00-0.16180340E+01 0.16180340E+01 0.61803399E+00
 -0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01 0.61803399E+00
  0.16180340E+01-0.16180340E+01-0.61803399E+00 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  8
  0.20000000E+01-0.16180340E+01 0.61803399E+00 0.61803399E+00-0.16180340E+01
  0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01-0.16180340E+01
  0.61803399E+00 0.61803399E+00-0.16180340E+01 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  9
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW 10
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW 11
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01
     ROW 12
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
  0.10000000E+01
     ROW 13
  0.20000000E+01 0.16180340E+01 0.61803399E+00-0.61803399E+00-0.16180340E+01
 -0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01 0.16180340E+01
  0.61803399E+00-0.61803399E+00-0.16180340E+01-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 14
  0.20000000E+01 0.61803399E+00-0.16180340E+01-0.16180340E+01 0.61803399E+00
  0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01-0.61803399E+00
  0.16180340E+01 0.16180340E+01-0.61803399E+00-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 15
  0.20000000E+01-0.61803399E+00-0.16180340E+01 0.16180340E+01 0.61803399E+00
 -0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01-0.61803399E+00
 -0.16180340E+01 0.16180340E+01 0.61803399E+00-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 16
  0.20000000E+01-0.16180340E+01 0.61803399E+00 0.61803399E+00-0.16180340E+01
  0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01 0.16180340E+01
 -0.61803399E+00-0.61803399E+00 0.16180340E+01-0.20000000E+01 0.00000000E+00
  0.00000000E+00
 The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    10    38    31    30    21    11    18
 Generate blms 21:43:32.226 2003/11/11 GMT -06:00
 delt cpu =     3.2  tot cpu =     3.2  tot wall =     3.4
Tue Nov 11 21:43:32 CST 2003
3.574u 0.305s 0:04.07 95.0% 0+0k 39+7io 0pf+0w

**********************************************************************
ExpOrb - create grid and expand orbitals
**********************************************************************

Tue Nov 11 21:43:32 CST 2003
0.095u 0.079s 0:00.19 84.2% 0+0k 0+0io 0pf+0w

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =    12.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.03400  Alpha Max = 0.13520E+05

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.10541E-01     0.33731
    2   32    64    0.10990E-01     0.68898
    3    8    72    0.90272E-02     0.76120
    4    8    80    0.71377E-02     0.81830
    5    8    88    0.56436E-02     0.86345
    6    8    96    0.44623E-02     0.89915
    7    8   104    0.35283E-02     0.92738
    8    8   112    0.27898E-02     0.94969
    9    8   120    0.22058E-02     0.96734
   10    8   128    0.17441E-02     0.98129
   11    8   136    0.13790E-02     0.99233
   12    8   144    0.10904E-02     1.00105
   13    8   152    0.86215E-03     1.00795
   14    8   160    0.68169E-03     1.01340
   15    8   168    0.53900E-03     1.01771
   16    8   176    0.42618E-03     1.02112
   17    8   184    0.33697E-03     1.02382
   18    8   192    0.26644E-03     1.02595
   19    8   200    0.21067E-03     1.02763
   20    8   208    0.16657E-03     1.02897
   21    8   216    0.13171E-03     1.03002
   22    8   224    0.10414E-03     1.03085
   23   32   256    0.90655E-04     1.03375
   24    8   264    0.30761E-04     1.03400
   25   32   296    0.90655E-04     1.03690
   26    8   304    0.96698E-04     1.03767
   27    8   312    0.12248E-03     1.03865
   28    8   320    0.15515E-03     1.03990
   29    8   328    0.19652E-03     1.04147
   30    8   336    0.24892E-03     1.04346
   31    8   344    0.31530E-03     1.04598
   32    8   352    0.39939E-03     1.04918
   33    8   360    0.50589E-03     1.05322
   34    8   368    0.64079E-03     1.05835
   35    8   376    0.81167E-03     1.06484
   36    8   384    0.10281E-02     1.07307
   37    8   392    0.13023E-02     1.08349
   38    8   400    0.16496E-02     1.09668
   39    8   408    0.20894E-02     1.11340
   40    8   416    0.26466E-02     1.13457
   41    8   424    0.33524E-02     1.16139
   42    8   432    0.42464E-02     1.19536
   43    8   440    0.53787E-02     1.23839
   44    8   448    0.68130E-02     1.29290
   45    8   456    0.86299E-02     1.36193
   46    8   464    0.10931E-01     1.44938
   47   64   528    0.13657E-01     2.32341
   48   64   592    0.13657E-01     3.19743
   49   64   656    0.13657E-01     4.07146
   50   64   720    0.13657E-01     4.94549
   51   64   784    0.13657E-01     5.81951
   52   64   848    0.13657E-01     6.69354
   53   64   912    0.13657E-01     7.56756
   54   64   976    0.13657E-01     8.44159
   55   64  1040    0.13657E-01     9.31561
   56   64  1104    0.13657E-01    10.18964
   57   64  1168    0.13657E-01    11.06366
   58   64  1232    0.13657E-01    11.93769
   59    8  1240    0.77891E-02    12.00000

----------------------------------------------------------------------
anggct - Program to generate angular functions
----------------------------------------------------------------------

 Begining timer 21:43:32.650 2003/11/11 GMT -06:00
Maximum scattering l (lmaxs) =   22
Maximum scattering m (mmaxs) =    2
Maximum numerical integration l (lmaxi) =   44
Maximum numerical integration m (mmaxi) =    4
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =   15
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7

 Number of radial functions in full symmetry
   1 Symmetry type SG    1  Number of radial functions =     12
   2 Symmetry type A2G   1  Number of radial functions =      0
   3 Symmetry type B1G   1  Number of radial functions =      0
   4 Symmetry type B2G   1  Number of radial functions =      0
   5 Symmetry type PG    1  Number of radial functions =     11
   6 Symmetry type PG    2  Number of radial functions =     11
   7 Symmetry type DG    1  Number of radial functions =     11
   8 Symmetry type DG    2  Number of radial functions =     11
   9 Symmetry type FG    1  Number of radial functions =      0
  10 Symmetry type FG    2  Number of radial functions =      0
  11 Symmetry type GG    1  Number of radial functions =      0
  12 Symmetry type GG    2  Number of radial functions =      0
  13 Symmetry type SU    1  Number of radial functions =     11
  14 Symmetry type A2U   1  Number of radial functions =      0
  15 Symmetry type B1U   1  Number of radial functions =      0
  16 Symmetry type B2U   1  Number of radial functions =      0
  17 Symmetry type PU    1  Number of radial functions =     11
  18 Symmetry type PU    2  Number of radial functions =     11
  19 Symmetry type DU    1  Number of radial functions =     10
  20 Symmetry type DU    2  Number of radial functions =     10
  21 Symmetry type FU    1  Number of radial functions =      0
  22 Symmetry type FU    2  Number of radial functions =      0
  23 Symmetry type GU    1  Number of radial functions =      0
  24 Symmetry type GU    2  Number of radial functions =      0

 Number of radial functions in abelian subgroup
   1 Symmetry type AG    1  Number of radial functions =     66
   2 Symmetry type B1G   1  Number of radial functions =     43
   3 Symmetry type B2G   1  Number of radial functions =     43
   4 Symmetry type B3G   1  Number of radial functions =     43
   5 Symmetry type AU    1  Number of radial functions =     41
   6 Symmetry type B1U   1  Number of radial functions =     63
   7 Symmetry type B2U   1  Number of radial functions =     43
   8 Symmetry type B3U   1  Number of radial functions =     43

 For analytic integrations ntheta =     24  nphi =      3
 For numerical integrations ntheti =     48 nphii =      5

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           280            12
    maxlma           980            66
    maxlmh           400            33
    maxthe            58            24
    maxphi           110             3
    maxthi           112            48
    maxpii           220             5
    maxfun          2602           109
    maxfub         10202           385
 Define angular grid 21:43:35.145 2003/11/11 GMT -06:00
 delt cpu =     2.1  tot cpu =     2.1  tot wall =     2.5
2.272u 0.412s 0:02.83 94.6% 0+0k 3+4io 0pf+0w

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RotOrb - Determine rotation of degenerate orbitals
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 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =  -82
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Output file for rotated and typed orbitals (iUOrbSym) =   52
 Begining timer 21:43:35.214 2003/11/11 GMT -06:00

 R of maximum density
     1  SG    1 at max irg =   40  r =   1.03990
     2  SU    1 at max irg =   40  r =   1.03990
     3  SG    1 at max irg =   32  r =   1.03375
     4  SU    1 at max irg =   61  r =   1.77714
     5  SG    1 at max irg =   61  r =   1.77714
     6  PU    1 at max irg =   56  r =   1.29290
     7  PU    2 at max irg =   56  r =   1.29290

Rotation coefficients for orbital     1  grp =    1 SG    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 SU    1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 SG    1
     3  1.0000000000

Rotation coefficients for orbital     4  grp =    4 SU    1
     4  1.0000000000

Rotation coefficients for orbital     5  grp =    5 SG    1
     5  1.0000000000

Rotation coefficients for orbital     6  grp =    6 PU    1
     6 -1.0000000000    7  0.0000000000

Rotation coefficients for orbital     7  grp =    6 PU    2
     6  0.0000000000    7  1.0000000000
Number of orbital groups and degeneracis are         6
  1  1  1  1  1  2
Number of orbital groups and number of electrons when fully occupied
         6
  2  2  2  2  2  4
 Compute final expansions 21:43:37.128 2003/11/11 GMT -06:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     1.9
Tue Nov 11 21:43:37 CST 2003
4.042u 0.523s 0:04.82 94.6% 0+0k 7+6io 0pf+0w

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ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =   52
 Unit for output of single center expanded orbitals (iuout) =   55
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Begining timer 21:43:37.208 2003/11/11 GMT -06:00
 Number of r points in each I/O block (nrpibk) =  341
 Number of blocks in each function (nblks) =    7
 Number of r points in each in memory block (nrpibko) = 2387
 Direct access record sizxe (real words) (nsize) = 4092
 Total scratch file size in bytes =        1374912

 Normalization integral
 Sum(    1) =   0.1127107583
 Sum(    2) =   0.3422033019
 Sum(    3) =   0.2632151936
 Sum(    4) =   0.1424030225
 Sum(    5) =   0.0692005817
 Sum(    6) =   0.0333846283
 Sum(    7) =   0.0165185148
 Sum(    8) =   0.0085324832
 Sum(    9) =   0.0046431470
 Sum(   10) =   0.0026479356
 Sum(   11) =   0.0015658069
 Sum(   12) =   0.0009546866
 Total      =   0.9979800604
 Orbital     1 of  SG    1 symmetry
     Normalization coefficient =   1.00101150

 Normalization integral
 Sum(    1) =   0.2803987897
 Sum(    2) =   0.3222478413
 Sum(    3) =   0.1987160134
 Sum(    4) =   0.0999185948
 Sum(    5) =   0.0480479408
 Sum(    6) =   0.0234130744
 Sum(    7) =   0.0118121644
 Sum(    8) =   0.0062607980
 Sum(    9) =   0.0034921869
 Sum(   10) =   0.0020302618
 Sum(   11) =   0.0012193585
 Total      =   0.9975570238
 Orbital     2 of  SU    1 symmetry
     Normalization coefficient =   1.00122373

 Normalization integral
 Sum(    1) =   0.9161390979
 Sum(    2) =   0.0169013596
 Sum(    3) =   0.0379225760
 Sum(    4) =   0.0174324083
 Sum(    5) =   0.0066180273
 Sum(    6) =   0.0026365674
 Sum(    7) =   0.0011407497
 Sum(    8) =   0.0005351643
 Sum(    9) =   0.0002737337
 Sum(   10) =   0.0001509174
 Sum(   11) =   0.0000877268
 Sum(   12) =   0.0000529561
 Total      =   0.9998912844
 Orbital     3 of  SG    1 symmetry
     Normalization coefficient =   1.00005436

 Normalization integral
 Sum(    1) =   0.9074875671
 Sum(    2) =   0.0657656932
 Sum(    3) =   0.0151057321
 Sum(    4) =   0.0064261550
 Sum(    5) =   0.0027299039
 Sum(    6) =   0.0012121751
 Sum(    7) =   0.0005742381
 Sum(    8) =   0.0002908106
 Sum(    9) =   0.0001571840
 Sum(   10) =   0.0000897983
 Sum(   11) =   0.0000536006
 Total      =   0.9998928581
 Orbital     4 of  SU    1 symmetry
     Normalization coefficient =   1.00005358

 Normalization integral
 Sum(    1) =   0.5530620300
 Sum(    2) =   0.4123502475
 Sum(    3) =   0.0306623872
 Sum(    4) =   0.0029576157
 Sum(    5) =   0.0005864820
 Sum(    6) =   0.0001931301
 Sum(    7) =   0.0000861863
 Sum(    8) =   0.0000435933
 Sum(    9) =   0.0000232122
 Sum(   10) =   0.0000128702
 Sum(   11) =   0.0000074760
 Sum(   12) =   0.0000045672
 Total      =   0.9999897979
 Orbital     5 of  SG    1 symmetry
     Normalization coefficient =   1.00000510

 Normalization integral
 Sum(    1) =   0.8630206201
 Sum(    2) =   0.1230885247
 Sum(    3) =   0.0114485674
 Sum(    4) =   0.0018918920
 Sum(    5) =   0.0003981718
 Sum(    6) =   0.0001015233
 Sum(    7) =   0.0000300718
 Sum(    8) =   0.0000112353
 Sum(    9) =   0.0000051785
 Sum(   10) =   0.0000025252
 Sum(   11) =   0.0000011669
 Total      =   0.9999994771
 Orbital     6 of  PU    1 symmetry
     Normalization coefficient =   1.00000026
 Compute final expansions 21:43:42.799 2003/11/11 GMT -06:00
 delt cpu =     4.9  tot cpu =     4.9  tot wall =     5.6
Tue Nov 11 21:43:42 CST 2003
8.972u 0.984s 0:10.50 94.7% 0+0k 7+8io 0pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


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adt - Add data to data file
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 ScatSym     'SU'  # Scattering symmetry of total final state
 ScatContSym 'SU'  # Scattering symmetry of continuum electron

**********************************************************************
GenFormPhIon - Generate potential formulas for photoionization to an open shell
**********************************************************************


----------------------------------------------------------------------
SymProd - Construct products of symmetry types
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iumatrep (unit for input of matrix representation of the group) =   43
iuout (unit for output of coefficients) =   85
iprnfg =    0
Number of sets of degenerate orbitals =    6
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - SG    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =  13  name - SU    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - SG    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =  13  name - SU    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - SG    1
Set    6  has degeneracy     2
Orbital     1  is num     6  type =  17  name - PU    1
Orbital     2  is num     7  type =  18  name - PU    2
Orbital occupations by degenerate group
    1  SG       occ = 2
    2  SU       occ = 2
    3  SG       occ = 2
    4  SU       occ = 2
    5  SG       occ = 1
    6  PU       occ = 4
The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
Symmetry of the continuum orbital is SU
Symmetry of the total state is SU
Spin degeneracy of the total state is =    1
Symmetry of the target state is SG
Spin degeneracy of the target state is =    2
Symmetry of the initial state is SG
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  SG       occ = 2
    2  SU       occ = 2
    3  SG       occ = 2
    4  SU       occ = 2
    5  SG       occ = 2
    6  PU       occ = 4
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  9  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  9  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  9  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  9  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym = 13  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   13
Orb =   12  sym = 13  comp =  2  grp =    6  spin = 1  pup =    0  pdwn =   14
Orb =   13  sym = 13  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   14  sym = 13  comp =  2  grp =    6  spin =-1  pup =   12  pdwn =    0
Orb =   15  sym =  9  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   16
Orb =   16  sym =  9  comp =  1  grp =    7  spin =-1  pup =   15  pdwn =    0
Open shell symmetry types
    1  SG     iele =    1
    2  SU     iele =    1
Use only configuration of type SU
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  9  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  9  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1    4
    2:   1.00000   0.00000    2    3
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    4
    2:  -0.70711   0.00000    2    3
 Each irreducable representation is present the number of times indicated
    SU    (  1)

 representation SU     component     1  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    4
    2:  -0.70711   0.00000    2    3
Open shell symmetry types
    1  SG     iele =    1
Use only configuration of type SG
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    SG    (  1)

 representation SG     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  9  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  9  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  9  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  9  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym = 13  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   13
Orb =   12  sym = 13  comp =  2  grp =    6  spin = 1  pup =    0  pdwn =   14
Orb =   13  sym = 13  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   14  sym = 13  comp =  2  grp =    6  spin =-1  pup =   12  pdwn =    0
Orb =   15  sym =  9  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   16
Orb =   16  sym =  9  comp =  1  grp =    7  spin =-1  pup =   15  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Closed shell target

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Unit to obtain CSF list is    85
Unit for the geometry is    51
Configuration     1
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:  -0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Formulas between wave function     1 and     1
    1:    1.000000000    0.000000000  <   15|   15>
    2:    2.000000000    0.000000000  <    1,   15|    1,   15>
    3:   -1.000000000    0.000000000  <    1,   15|   15,    1>
    4:    2.000000000    0.000000000  <    3,   15|    3,   15>
    5:   -1.000000000    0.000000000  <    3,   15|   15,    3>
    6:    2.000000000    0.000000000  <    5,   15|    5,   15>
    7:   -1.000000000    0.000000000  <    5,   15|   15,    5>
    8:    2.000000000    0.000000000  <    7,   15|    7,   15>
    9:   -1.000000000    0.000000000  <    7,   15|   15,    7>
   10:    1.000000000    0.000000000  <    9,   15|    9,   15>
   11:    1.000000000    0.000000000  <    9,   15|   15,    9>
   12:    2.000000000    0.000000000  <   11,   15|   11,   15>
   13:   -1.000000000    0.000000000  <   11,   15|   15,   11>
   14:    2.000000000    0.000000000  <   12,   15|   12,   15>
   15:   -1.000000000    0.000000000  <   12,   15|   15,   12>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    2    3    1    1 -0.1000000000E+01
    1    1    2    4    1    1 -0.1000000000E+01
    1    1    2    5    1    1  0.1000000000E+01
    1    1    2    6    1    1 -0.1000000000E+01
    1    1    2    6    2    2 -0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    9
Symmetry of target =    1
Symmetry of total states =    9

Total symmetry component =    1

Cont      Target Component
Comp        1
   1  -0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14
One electron matrix elements between initial and final states
    1:    1.414213562    0.000000000  <    9|   15>

Reduced formula list
    1    5    1  0.1414213562E+01
Tue Nov 11 21:43:43 CST 2003
0.200u 0.145s 0:00.43 79.0% 0+0k 8+4io 0pf+0w

**********************************************************************
DipoleOp - Construct the dipole operator onto an orbital
**********************************************************************

 Begining timer 21:43:43.562 2003/11/11 GMT -06:00

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Unit for geometry information (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for information about l cutoff regions (iuanrd) =   62
Unit for basis function and orbital coefficients (iUOrbSym) =   52
Unit to get matrix representations from (iumatrep) =   43
Unit for output of single center expanded dipole operator (iUDipole) =   48
Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     9 or SU
Symmetry of total final state (iTotalSym) =     9 or SU
Symmetry of the initial state (iInitSym) =     1 or SG
The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
In the product of the symmetry types SU    SG
 Each irreducable representation is present the number of times indicated
    SU    (  1)
In the product of the symmetry types PU    SG
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types PU    SG
 Each irreducable representation is present the number of times indicated
    PU    (  1)
Irreducible representation containing the dipole operator is SU
Number of different dipole operators in this representation is     1
In the product of the symmetry types SU    SG
 Each irreducable representation is present the number of times indicated
    SU    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1  phase = 1.0  operator type(s) =    3

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb  5  (xyz) = 3  Coef =   1.4142135620
Symmetry type to write out (SymTyp) =SU
 Compute final expansions 21:43:52.136 2003/11/11 GMT -06:00
 delt cpu =     8.2  tot cpu =     8.2  tot wall =     8.6
Tue Nov 11 21:43:52 CST 2003
8.246u 0.199s 0:08.78 96.0% 0+0k 1+3io 0pf+0w

**********************************************************************
GetPot - compute local potential
**********************************************************************


----------------------------------------------------------------------
den - Electron density construction program
----------------------------------------------------------------------

 Begining timer 21:43:52.366 2003/11/11 GMT -06:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density 21:43:54.192 2003/11/11 GMT -06:00
 delt cpu =     1.6  tot cpu =     1.6  tot wall =     1.8
Tue Nov 11 21:43:54 CST 2003
1.663u 0.244s 0:02.03 93.5% 0+0k 1+2io 0pf+0w

----------------------------------------------------------------------
stpot - Compute the static potential from the density
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer 21:43:54.273 2003/11/11 GMT -06:00
 vasymp =  0.13000000E+02 facnorm =  0.10000000E+01
 Electronic part 21:43:55.430 2003/11/11 GMT -06:00
 delt cpu =     0.9  tot cpu =     0.9  tot wall =     1.2
 Nuclear part 21:43:55.905 2003/11/11 GMT -06:00
 delt cpu =     0.4  tot cpu =     1.3  tot wall =     1.6
Tue Nov 11 21:43:55 CST 2003
2.973u 0.540s 0:03.75 93.6% 0+0k 1+4io 0pf+0w
Tue Nov 11 21:43:55 CST 2003
2.993u 0.577s 0:03.81 93.4% 0+0k 1+4io 0pf+0w
55634

**********************************************************************
PhIon - Run the electron scattering code
**********************************************************************

rm: No match.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 21:43:56.591 2003/11/11 GMT -06:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Compute fege potential 21:43:58.913 2003/11/11 GMT -06:00
 delt cpu =     2.1  tot cpu =     2.1  tot wall =     2.3
Tue Nov 11 21:43:58 CST 2003
2.190u 0.306s 0:02.62 95.0% 0+0k 0+3io 0pf+0w
Tue Nov 11 21:43:58 CST 2003
2.193u 0.317s 0:02.64 94.6% 0+0k 0+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 21:43:59.075 2003/11/11 GMT -06:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SU
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    2

 Maximum l used in usual function (lmaxa) =   22
 Maximum m used in usual function (mmaxa) =    2
 Maxamum l used in expanding static potential (lpotct) =   44
 Maximum l used in exapnding the exchange potential (lmaxab) =   44
 Maximum m used potentials (mmaxab) =    4
 Higest l included in the expansion of the wave function (lnp) =   21
 Higest l included in the K matrix (lna) =    9
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 21:44:01.628 2003/11/11 GMT -06:00
 delt cpu =     1.7  tot cpu =     1.7  tot wall =     2.6

 Compute solution for E =   10.0000000000 eV
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.20232405E-06
 i =  2  lval =   3  stpote = -0.25827324E+01
 i =  3  lval =   3  stpote = -0.10938176E-13
 i =  4  lval =   5  stpote = -0.88348362E+00
Asymptotic region to R =       178.5891  in     11 regions
Iter =   1 c.s. =     14.94170548 (a.u)  rmsk=     1.22236269
Iter =   2 c.s. =      6.51515027 (a.u)  rmsk=     0.97897351
Iter =   3 c.s. =      6.59490611 (a.u)  rmsk=     0.04202911
Iter =   4 c.s. =      6.59490446 (a.u)  rmsk=     0.00006080
Iter =   5 c.s. =      6.59490286 (a.u)  rmsk=     0.00000024
Iter =   6 c.s. =      6.59490286 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.31970418E+00, 0.11712713E+01) ( 0.13797561E+01,-0.66034963E+00)
  ( 0.32201572E-01,-0.22244961E-01) ( 0.29582401E-03,-0.14934050E-03)
  ( 0.17081260E-05,-0.22008282E-06)
     ROW  2
  (-0.28003001E+00, 0.10152755E+01) ( 0.11644778E+01,-0.55974702E+00)
  ( 0.24837808E-01,-0.18759791E-01) ( 0.19910430E-03,-0.11606092E-03)
  ( 0.10646321E-05,-0.57285662E-07)
Iter =   6 c.s. =      6.59490286 (a.u)  rmsk=     0.00000000
 End of this energy 21:45:33.940 2003/11/11 GMT -06:00
 delt cpu =    81.1  tot cpu =    82.9  tot wall =    94.9

**********************************************************************
Copying results to /scratch2/lucchese/tst55611/phi.idy
**********************************************************************

Tue Nov 11 21:45:34 CST 2003
85.202u 8.078s 1:38.17 95.0% 0+0k 25+44io 0pf+0w

**********************************************************************
GetCro - Compute cross section from scatstab output (fort.60)
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 21:45:34.406 2003/11/11 GMT -06:00
Maximum l to use from k matrices (lmaxa) =   10
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7
Orientation x  symmetry type PU    1  index in full list 17
Orientation y  symmetry type PU    2  index in full list 18
Orientation z  symmetry type SU    1  index in full list 13
Found     1 energies with     1 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym SU     Total State sym SU     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.61403608E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.55744430E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.50615731E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.47258620E+00

     Beta MIXED    at all energies
      Eng
    25.5810  0.47622226E+00

     Beta VELOCITY at all energies
      Eng
    25.5810  0.47990543E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     6.1404     5.5744     5.0616     0.4726     0.4762     0.4799
 Calculation Done 21:45:34.508 2003/11/11 GMT -06:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.1
Tue Nov 11 21:45:34 CST 2003
0.172u 0.090s 0:00.31 83.8% 0+0k 0+4io 0pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatSym     'PU'  # Scattering symmetry of total final state
 ScatContSym 'PU'  # Scattering symmetry of continuum electron

**********************************************************************
GenFormPhIon - Generate potential formulas for photoionization to an open shell
**********************************************************************


----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

iumatrep (unit for input of matrix representation of the group) =   43
iuout (unit for output of coefficients) =   85
iprnfg =    0
Number of sets of degenerate orbitals =    6
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - SG    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =  13  name - SU    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - SG    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =  13  name - SU    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - SG    1
Set    6  has degeneracy     2
Orbital     1  is num     6  type =  17  name - PU    1
Orbital     2  is num     7  type =  18  name - PU    2
Orbital occupations by degenerate group
    1  SG       occ = 2
    2  SU       occ = 2
    3  SG       occ = 2
    4  SU       occ = 2
    5  SG       occ = 1
    6  PU       occ = 4
The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
Symmetry of the continuum orbital is PU
Symmetry of the total state is PU
Spin degeneracy of the total state is =    1
Symmetry of the target state is SG
Spin degeneracy of the target state is =    2
Symmetry of the initial state is SG
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  SG       occ = 2
    2  SU       occ = 2
    3  SG       occ = 2
    4  SU       occ = 2
    5  SG       occ = 2
    6  PU       occ = 4
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  9  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  9  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  9  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  9  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym = 13  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   13
Orb =   12  sym = 13  comp =  2  grp =    6  spin = 1  pup =    0  pdwn =   14
Orb =   13  sym = 13  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   14  sym = 13  comp =  2  grp =    6  spin =-1  pup =   12  pdwn =    0
Orb =   15  sym = 13  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   17
Orb =   16  sym = 13  comp =  2  grp =    7  spin = 1  pup =    0  pdwn =   18
Orb =   17  sym = 13  comp =  1  grp =    7  spin =-1  pup =   15  pdwn =    0
Orb =   18  sym = 13  comp =  2  grp =    7  spin =-1  pup =   16  pdwn =    0
Open shell symmetry types
    1  SG     iele =    1
    2  PU     iele =    1
Use only configuration of type PU
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym = 13  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    5
Orb =    4  sym = 13  comp =  2  grp =    2  spin = 1  pup =    0  pdwn =    6
Orb =    5  sym = 13  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    6  sym = 13  comp =  2  grp =    2  spin =-1  pup =    4  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1    5
    2:   1.00000   0.00000    1    6
    3:   1.00000   0.00000    2    3
    4:   1.00000   0.00000    2    4
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    5
    2:  -0.70711   0.00000    2    3
Configuration    2
    1:   0.70711   0.00000    1    6
    2:  -0.70711   0.00000    2    4
 Each irreducable representation is present the number of times indicated
    PU    (  1)

 representation PU     component     1  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    5
    2:  -0.70711   0.00000    2    3

 representation PU     component     2  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    6
    2:  -0.70711   0.00000    2    4
Open shell symmetry types
    1  SG     iele =    1
Use only configuration of type SG
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    SG    (  1)

 representation SG     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  9  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  9  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  9  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  9  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym = 13  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   13
Orb =   12  sym = 13  comp =  2  grp =    6  spin = 1  pup =    0  pdwn =   14
Orb =   13  sym = 13  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   14  sym = 13  comp =  2  grp =    6  spin =-1  pup =   12  pdwn =    0
Orb =   15  sym = 13  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   17
Orb =   16  sym = 13  comp =  2  grp =    7  spin = 1  pup =    0  pdwn =   18
Orb =   17  sym = 13  comp =  1  grp =    7  spin =-1  pup =   15  pdwn =    0
Orb =   18  sym = 13  comp =  2  grp =    7  spin =-1  pup =   16  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   17
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   18
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   16
Closed shell target

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Unit to obtain CSF list is    85
Unit for the geometry is    51
Configuration     1
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   17
    2:  -0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Configuration     2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   18
    2:  -0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   16
Formulas between wave function     1 and     1
    1:    1.000000000    0.000000000  <   15|   15>
    2:    2.000000000    0.000000000  <    1,   15|    1,   15>
    3:   -1.000000000    0.000000000  <    1,   15|   15,    1>
    4:    2.000000000    0.000000000  <    3,   15|    3,   15>
    5:   -1.000000000    0.000000000  <    3,   15|   15,    3>
    6:    2.000000000    0.000000000  <    5,   15|    5,   15>
    7:   -1.000000000    0.000000000  <    5,   15|   15,    5>
    8:    2.000000000    0.000000000  <    7,   15|    7,   15>
    9:   -1.000000000    0.000000000  <    7,   15|   15,    7>
   10:    1.000000000    0.000000000  <    9,   15|    9,   15>
   11:    1.000000000    0.000000000  <    9,   15|   15,    9>
   12:    2.000000000    0.000000000  <   11,   15|   11,   15>
   13:   -1.000000000    0.000000000  <   11,   15|   15,   11>
   14:    2.000000000    0.000000000  <   12,   15|   12,   15>
   15:   -1.000000000    0.000000000  <   12,   15|   15,   12>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    2    3    1    1 -0.1000000000E+01
    1    1    2    4    1    1 -0.1000000000E+01
    1    1    2    5    1    1  0.1000000000E+01
    1    1    2    6    1    1 -0.1000000000E+01
    1    1    2    6    2    2 -0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   17
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Direct product Configuration Cont sym =    2  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   18
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   16
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =   13
Symmetry of target =    1
Symmetry of total states =   13

Total symmetry component =    1

Cont      Target Component
Comp        1
   1  -0.10000000E+01
   2   0.00000000E+00

Total symmetry component =    2

Cont      Target Component
Comp        1
   1   0.00000000E+00
   2  -0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14
One electron matrix elements between initial and final states
    1:    1.414213562    0.000000000  <    9|   15>

Reduced formula list
    1    5    1  0.1414213562E+01
Tue Nov 11 21:45:35 CST 2003
0.223u 0.148s 0:00.44 81.8% 0+0k 0+15io 0pf+0w

**********************************************************************
DipoleOp - Construct the dipole operator onto an orbital
**********************************************************************

 Begining timer 21:45:35.273 2003/11/11 GMT -06:00

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Unit for geometry information (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for information about l cutoff regions (iuanrd) =   62
Unit for basis function and orbital coefficients (iUOrbSym) =   52
Unit to get matrix representations from (iumatrep) =   43
Unit for output of single center expanded dipole operator (iUDipole) =   48
Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =    13 or PU
Symmetry of total final state (iTotalSym) =    13 or PU
Symmetry of the initial state (iInitSym) =     1 or SG
The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
In the product of the symmetry types SU    SG
 Each irreducable representation is present the number of times indicated
    SU    (  1)
In the product of the symmetry types PU    SG
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types PU    SG
 Each irreducable representation is present the number of times indicated
    PU    (  1)
Irreducible representation containing the dipole operator is PU
Number of different dipole operators in this representation is     1
In the product of the symmetry types PU    SG
 Each irreducable representation is present the number of times indicated
    PU    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
    2 (  0.32751579E-15,  0.00000000E+00)
Vector of the total symmetry
ie =    2  ij =    1
    1 (  0.32751579E-15,  0.00000000E+00)
    2 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0
Component Dipole Op Sym =  2 goes to Total Sym component   2 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1  phase = 1.0  operator type(s) =    1
sym comp =  2  phase = 1.0  operator type(s) =    2

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb  5  (xyz) = 1  Coef =   1.4142135620
Symmetry type to write out (SymTyp) =PU
 Compute final expansions 21:45:43.522 2003/11/11 GMT -06:00
 delt cpu =     7.9  tot cpu =     7.9  tot wall =     8.2
Tue Nov 11 21:45:43 CST 2003
8.002u 0.195s 0:08.44 97.0% 0+0k 0+3io 0pf+0w

**********************************************************************
GetPot - compute local potential
**********************************************************************


----------------------------------------------------------------------
den - Electron density construction program
----------------------------------------------------------------------

 Begining timer 21:45:43.751 2003/11/11 GMT -06:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density 21:45:45.565 2003/11/11 GMT -06:00
 delt cpu =     1.6  tot cpu =     1.6  tot wall =     1.8
Tue Nov 11 21:45:45 CST 2003
1.664u 0.235s 0:02.02 93.5% 0+0k 1+4io 0pf+0w

----------------------------------------------------------------------
stpot - Compute the static potential from the density
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer 21:45:45.656 2003/11/11 GMT -06:00
 vasymp =  0.13000000E+02 facnorm =  0.10000000E+01
 Electronic part 21:45:46.812 2003/11/11 GMT -06:00
 delt cpu =     0.9  tot cpu =     0.9  tot wall =     1.2
 Nuclear part 21:45:47.273 2003/11/11 GMT -06:00
 delt cpu =     0.4  tot cpu =     1.3  tot wall =     1.6
Tue Nov 11 21:45:47 CST 2003
2.972u 0.520s 0:03.74 93.3% 0+0k 1+8io 0pf+0w
Tue Nov 11 21:45:47 CST 2003
2.992u 0.557s 0:03.81 92.9% 0+0k 1+8io 0pf+0w
55654

**********************************************************************
PhIon - Run the electron scattering code
**********************************************************************

rm: No match.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 21:45:47.974 2003/11/11 GMT -06:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Compute fege potential 21:45:50.295 2003/11/11 GMT -06:00
 delt cpu =     2.1  tot cpu =     2.1  tot wall =     2.3
Tue Nov 11 21:45:50 CST 2003
2.198u 0.303s 0:02.63 94.6% 0+0k 0+3io 0pf+0w
Tue Nov 11 21:45:50 CST 2003
2.201u 0.314s 0:02.65 94.7% 0+0k 0+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 21:45:50.451 2003/11/11 GMT -06:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PU
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    1

 Maximum l used in usual function (lmaxa) =   22
 Maximum m used in usual function (mmaxa) =    2
 Maxamum l used in expanding static potential (lpotct) =   44
 Maximum l used in exapnding the exchange potential (lmaxab) =   44
 Maximum m used potentials (mmaxab) =    4
 Higest l included in the expansion of the wave function (lnp) =   21
 Higest l included in the K matrix (lna) =    9
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 21:45:52.959 2003/11/11 GMT -06:00
 delt cpu =     1.7  tot cpu =     1.7  tot wall =     2.5

 Compute solution for E =   10.0000000000 eV
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.20232405E-06
 i =  2  lval =   3  stpote = -0.25827324E+01
 i =  3  lval =   3  stpote = -0.10938176E-13
 i =  4  lval =   5  stpote = -0.88348362E+00
Asymptotic region to R =       178.5891  in     11 regions
Iter =   1 c.s. =      1.93558094 (a.u)  rmsk=     0.43995238
Iter =   2 c.s. =      1.75532559 (a.u)  rmsk=     0.04432505
Iter =   3 c.s. =      1.75493176 (a.u)  rmsk=     0.00032974
Iter =   4 c.s. =      1.75493510 (a.u)  rmsk=     0.00000293
Iter =   5 c.s. =      1.75493510 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.75493510 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.11676590E-01, 0.58745141E+00) ( 0.81531951E+00,-0.98193325E-01)
  ( 0.23622849E-01,-0.82746842E-02) ( 0.21636777E-03,-0.84342774E-04)
  ( 0.10719581E-05,-0.24686463E-06)
     ROW  2
  ( 0.12371240E-01, 0.50986272E+00) ( 0.68387042E+00,-0.80735080E-01)
  ( 0.18109753E-01,-0.68762481E-02) ( 0.14596832E-03,-0.63398618E-04)
  ( 0.63760753E-06,-0.11790039E-06)
Iter =   6 c.s. =      1.75493510 (a.u)  rmsk=     0.00000000
 End of this energy 21:47:28.226 2003/11/11 GMT -06:00
 delt cpu =    77.2  tot cpu =    78.9  tot wall =    97.8

**********************************************************************
Copying results to /scratch2/lucchese/tst55611/phi.idy
**********************************************************************

Tue Nov 11 21:47:28 CST 2003
81.271u 8.057s 1:41.08 88.3% 0+0k 22+49io 0pf+0w

**********************************************************************
GetCro - Compute cross section from scatstab output (fort.60)
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 21:47:28.684 2003/11/11 GMT -06:00
Maximum l to use from k matrices (lmaxa) =   10
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7
Orientation x  symmetry type PU    1  index in full list 17
Orientation y  symmetry type PU    2  index in full list 18
Orientation z  symmetry type SU    1  index in full list 13
Found     1 energies with     2 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym PU     Total State sym PU     Dipole sym x
Contribution     2  Continuum sym PU     Total State sym PU     Dipole sym y

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.32838969E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.29638638E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.26757828E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.13331905E+01

     Beta MIXED    at all energies
      Eng
    25.5810  0.13420467E+01

     Beta VELOCITY at all energies
      Eng
    25.5810  0.13507392E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     3.2839     2.9639     2.6758     1.3332     1.3420     1.3507
 Calculation Done 21:47:28.788 2003/11/11 GMT -06:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.1
Tue Nov 11 21:47:28 CST 2003
0.172u 0.090s 0:00.31 83.8% 0+0k 0+4io 0pf+0w

**********************************************************************
GetCro - Compute cross section from files phi.idy
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 21:47:29.042 2003/11/11 GMT -06:00
Maximum l to use from k matrices (lmaxa) =   10
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7
Orientation x  symmetry type PU    1  index in full list 17
Orientation y  symmetry type PU    2  index in full list 18
Orientation z  symmetry type SU    1  index in full list 13
Found     1 energies with     3 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym PU     Total State sym PU     Dipole sym x
Contribution     2  Continuum sym PU     Total State sym PU     Dipole sym y
Contribution     3  Continuum sym SU     Total State sym SU     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.94242576E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.85383067E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.77373559E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.10789151E+01

     Beta MIXED    at all energies
      Eng
    25.5810  0.10872876E+01

     Beta VELOCITY at all energies
      Eng
    25.5810  0.10956740E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     9.4243     8.5383     7.7374     1.0789     1.0873     1.0957
 Calculation Done 21:47:29.143 2003/11/11 GMT -06:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.1
Tue Nov 11 21:47:29 CST 2003
0.177u 0.126s 0:00.36 80.5% 0+0k 0+4io 0pf+0w

**********************************************************************
AddDataRec - add one line of data to the data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

PolSel 1
Tue Nov 11 21:47:29 CST 2003
0.100u 0.082s 0:00.20 90.0% 0+0k 0+2io 0pf+0w

**********************************************************************
GetCro - Compute cross section from files phi.idy
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 21:47:29.635 2003/11/11 GMT -06:00
Maximum l to use from k matrices (lmaxa) =   10
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Only use terms from the dipole operator x (PolSel =  1)
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7
Orientation x  symmetry type PU    1  index in full list 17
Orientation y  symmetry type PU    2  index in full list 18
Orientation z  symmetry type SU    1  index in full list 13
Found     1 energies with     3 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym PU     Total State sym PU     Dipole sym x
Contribution     2  Continuum sym PU     Total State sym PU     Dipole sym y
Contribution     3  Continuum sym SU     Total State sym SU     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.16419484E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.14819319E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.13378914E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.74989285E+00

     Beta MIXED    at all energies
      Eng
    25.5810  0.75653501E+00

     Beta VELOCITY at all energies
      Eng
    25.5810  0.76305442E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     1.6419     1.4819     1.3379     0.7499     0.7565     0.7631
 Calculation Done 21:47:29.737 2003/11/11 GMT -06:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.1
Tue Nov 11 21:47:29 CST 2003
0.178u 0.126s 0:00.34 85.2% 0+0k 0+5io 0pf+0w

**********************************************************************
AddDataRec - add one line of data to the data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

PolSel 3
Tue Nov 11 21:47:30 CST 2003
0.102u 0.082s 0:00.22 81.8% 0+0k 0+2io 0pf+0w

**********************************************************************
GetCro - Compute cross section from files phi.idy
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 21:47:30.242 2003/11/11 GMT -06:00
Maximum l to use from k matrices (lmaxa) =   10
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Only use terms from the dipole operator z (PolSel =  3)
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7
Orientation x  symmetry type PU    1  index in full list 17
Orientation y  symmetry type PU    2  index in full list 18
Orientation z  symmetry type SU    1  index in full list 13
Found     1 energies with     3 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym PU     Total State sym PU     Dipole sym x
Contribution     2  Continuum sym PU     Total State sym PU     Dipole sym y
Contribution     3  Continuum sym SU     Total State sym SU     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.61403608E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.55744430E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.50615731E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.47258620E+00

     Beta MIXED    at all energies
      Eng
    25.5810  0.47622226E+00

     Beta VELOCITY at all energies
      Eng
    25.5810  0.47990543E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     6.1404     5.5744     5.0616     0.4726     0.4762     0.4799
 Calculation Done 21:47:30.360 2003/11/11 GMT -06:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.1
Tue Nov 11 21:47:30 CST 2003
0.179u 0.125s 0:00.37 78.3% 0+0k 0+5io 0pf+0w
Tue Nov 11 21:47:30 CST 2003
203.385u 21.243s 4:04.19 91.9% 0+0k 114+238io 0pf+0w