Execution on login004

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
http://www.chem.tamu.edu/rgroup/lucchese/ePolyScat.E3.manual/manual.html
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2011-08-29  10:40:03.027 (GMT -0500)
Using    16 processors

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for test08
#
# Photodetachment from F2-
#
 LMax  60     # maximum l to be used for wave functions
 EMax 100.
 PrintFlag 0   # no extra printing
 FegeEng 5.   # Energy correction used in the fege potential (9.89 eV from CRC)
 LMaxK   12     # Maximum l in the K matirx
 OrbOccInit
  2 2 2 2 4 4 2 1
 OrbOcc        # occupation of the orbital groups of target
  2 2 2 2 4 4 2 0
 SpinDeg 2         # Spin degeneracy of the total scattering state (=1 singlet)
 TargSym 'SG'      # Symmetry of the target state
 TargSpinDeg 1     # Target spin degeneracy
 InitSym 'SU'      # Initial state symmetry
 InitSpinDeg 2     # Initial state spin degeneracy
  IPot 3.1    # IPot, ionization potential, Koopmans

 Convert '/g/home/rrl581a/Applications/ePolyScat.E3/tests/test08.molden' 'molden2006'
 GetBlms
#
ScatEng 1. 40.
 ExpOrb

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

GenFormPhIon
DipoleOp
GetPot
FileName 'MatrixElements' 'test08SG.dat' 'REWIND'
PhIon
GetCro
CalcInt 'DipoleOp' 1 'PlaneWv' 12
FileName 'MatrixElements' 'test08PWSG.dat' 'REWIND'
PhIonPlaneWv
GetCro

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

GenFormPhIon
DipoleOp
GetPot
FileName 'MatrixElements' 'test08PG.dat' 'REWIND'
PhIon
GetCro
CalcInt 'DipoleOp' 1 'PlaneWv' 12
FileName 'MatrixElements' 'test08PWPG.dat' 'REWIND'
PhIonPlaneWv
GetCro
GetCro 'test08SG.dat' 'test08PG.dat'
GetCro 'test08PWSG.dat' 'test08PWPG.dat'
+ End of input reached
+ Data Record LMax - 60
+ Data Record EMax - 100.
+ Command PrintFlag -     0
+ Data Record FegeEng - 5.
+ Data Record LMaxK - 12
+ Data Record OrbOccInit - 2 2 2 2 4 4 2 1
+ Data Record OrbOcc - 2 2 2 2 4 4 2 0
+ Data Record SpinDeg - 2
+ Data Record TargSym - 'SG'
+ Data Record TargSpinDeg - 1
+ Data Record InitSym - 'SU'
+ Data Record InitSpinDeg - 2
+ Data Record IPot - 3.1

+ Command Convert
+ '/g/home/rrl581a/Applications/ePolyScat.E3/tests/test08.molden' 'molden2006'

----------------------------------------------------------------------
MoldenCnv2006 - Molden (from Molpro) conversion program
----------------------------------------------------------------------

Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Convert from Angstroms to Bohr radii
Found    210 basis functions
Selecting orbitals
Number of orbitals selected is    10
Selecting    1   1 Ene =     -25.9781 Spin =Alpha Occup =   2.000000
Selecting    2   2 Ene =     -25.9780 Spin =Alpha Occup =   2.000000
Selecting    3   3 Ene =      -1.2287 Spin =Alpha Occup =   2.000000
Selecting    4   4 Ene =      -1.1661 Spin =Alpha Occup =   2.000000
Selecting    5   5 Ene =      -0.3374 Spin =Alpha Occup =   2.000000
Selecting    6   6 Ene =      -0.3374 Spin =Alpha Occup =   2.000000
Selecting    7   7 Ene =      -0.2936 Spin =Alpha Occup =   2.000000
Selecting    8   8 Ene =      -0.2936 Spin =Alpha Occup =   2.000000
Selecting    9   9 Ene =      -0.2917 Spin =Alpha Occup =   2.000000
Selecting   10  10 Ene =      -0.2894 Spin =Alpha Occup =   1.000000

Atoms found    2  Coordinates in Angstroms
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000  -0.9525186000
Z =  9 ZS =  9 r =   0.0000000000   0.0000000000   0.9525186000
Maximum distance from expansion center is    0.9525186000

+ Command GetBlms
+

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  DAh
Reduce angular grid using nthd =  2  nphid =  4
Found point group for abelian subgroup D2h
Time Now =         0.1119  Delta time =         0.1119 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   9  0.95252   9  0.95252
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
Computed default value of LMaxA =   17
Determining angular grid in GetAxMax  LMax =   60  LMaxA =   17  LMaxAb =  120
MMax =    3  MMaxAbFlag =    2
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17   3   3
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  20  20  20  20  20
  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20
  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20  20   6   6
   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6
   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6   6
   6

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is DAh
LMax = =   60
 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 -
    12    22    32     2     3    21    31
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1         35       1  1  1  1  1  1  1
 A2G       1         2          4       1 -1 -1  1  1 -1 -1
 B1G       1         3          7      -1  1 -1  1 -1  1 -1
 B2G       1         4          7      -1 -1  1  1 -1 -1  1
 PG        1         5         37      -1 -1  1  1 -1 -1  1
 PG        2         6         37      -1  1 -1  1 -1  1 -1
 DG        1         7         38       1 -1 -1  1  1 -1 -1
 DG        2         8         38       1  1  1  1  1  1  1
 FG        1         9         36      -1 -1  1  1 -1 -1  1
 FG        2        10         36      -1  1 -1  1 -1  1 -1
 GG        1        11         16       1 -1 -1  1  1 -1 -1
 GG        2        12         16       1  1  1  1  1  1  1
 SU        1        13         34       1 -1 -1 -1 -1  1  1
 A2U       1        14          4       1  1  1 -1 -1 -1 -1
 B1U       1        15          9      -1 -1  1 -1  1  1 -1
 B2U       1        16          9      -1  1 -1 -1  1 -1  1
 PU        1        17         39      -1 -1  1 -1  1  1 -1
 PU        2        18         39      -1  1 -1 -1  1 -1  1
 DU        1        19         37       1 -1 -1 -1 -1  1  1
 DU        2        20         37       1  1  1 -1 -1 -1 -1
 FU        1        21         39      -1 -1  1 -1  1  1 -1
 FU        2        22         39      -1  1 -1 -1  1 -1  1
 GU        1        23         16       1 -1 -1 -1 -1  1  1
 GU        2        24         16       1  1  1 -1 -1 -1 -1
Time Now =        72.6046  Delta time =        72.4927 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
SG    1    0(   1)    1(   1)    2(   2)    3(   2)    4(   3)    5(   3)    6(   4)    7(   4)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  11)   15(  11)   16(  13)   17(  13)
A2G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   0)    9(   0)
          10(   1)   11(   1)   12(   2)   13(   2)   14(   3)   15(   3)   16(   4)   17(   4)
B1G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   2)    9(   2)
          10(   3)   11(   3)   12(   4)   13(   4)   14(   5)   15(   5)   16(   7)   17(   7)
B2G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   2)    9(   2)
          10(   3)   11(   3)   12(   4)   13(   4)   14(   5)   15(   5)   16(   7)   17(   7)
PG    1    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   4)    9(   4)
          10(   6)   11(   6)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)
PG    2    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   4)    9(   4)
          10(   6)   11(   6)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)
DG    1    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(  10)   13(  10)   14(  13)   15(  13)   16(  16)   17(  16)
DG    2    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(  10)   13(  10)   14(  13)   15(  13)   16(  16)   17(  16)
FG    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   4)    9(   4)
          10(   6)   11(   6)   12(   8)   13(   8)   14(  11)   15(  11)   16(  14)   17(  14)
FG    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   4)    9(   4)
          10(   6)   11(   6)   12(   8)   13(   8)   14(  11)   15(  11)   16(  14)   17(  14)
GG    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  16)   17(  16)
GG    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  16)   17(  16)
SU    1    0(   0)    1(   1)    2(   1)    3(   2)    4(   2)    5(   3)    6(   3)    7(   4)    8(   4)    9(   5)
          10(   5)   11(   7)   12(   7)   13(   9)   14(   9)   15(  11)   16(  11)   17(  13)
A2U   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   0)    9(   0)
          10(   0)   11(   1)   12(   1)   13(   2)   14(   2)   15(   3)   16(   3)   17(   4)
B1U   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   4)   12(   4)   13(   5)   14(   5)   15(   7)   16(   7)   17(   9)
B2U   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   4)   12(   4)   13(   5)   14(   5)   15(   7)   16(   7)   17(   9)
PU    1    0(   0)    1(   1)    2(   1)    3(   2)    4(   2)    5(   3)    6(   3)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   9)   12(   9)   13(  12)   14(  12)   15(  15)   16(  15)   17(  18)
PU    2    0(   0)    1(   1)    2(   1)    3(   2)    4(   2)    5(   3)    6(   3)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   9)   12(   9)   13(  12)   14(  12)   15(  15)   16(  15)   17(  18)
DU    1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)   12(   7)   13(  10)   14(  10)   15(  13)   16(  13)   17(  16)
DU    2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)   12(   7)   13(  10)   14(  10)   15(  13)   16(  13)   17(  16)
FU    1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   8)   12(   8)   13(  11)   14(  11)   15(  14)   16(  14)   17(  18)
FU    2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   8)   12(   8)   13(  11)   14(  11)   15(  14)   16(  14)   17(  18)
GU    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)   12(   7)   13(   9)   14(   9)   15(  12)   16(  12)   17(  16)
GU    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)   12(   7)   13(   9)   14(   9)   15(  12)   16(  12)   17(  16)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is D2h
LMax = =  120
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  1  2 type = 2 axis = 3
  3       1.000000       0.000000       0.000000 ang =  1  2 type = 2 axis = 1
  4       0.000000       1.000000       0.000000 ang =  1  2 type = 2 axis = 2
  5       0.000000       0.000000       1.000000 ang =  1  2 type = 3 axis = 3
  6       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
  7       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  8       0.000000       1.000000       0.000000 ang =  0  1 type = 1 axis = 2
irep =    1  sym =AG    1  eigs =   1   1   1   1   1   1   1   1
irep =    2  sym =B1G   1  eigs =   1   1  -1  -1   1   1  -1  -1
irep =    3  sym =B2G   1  eigs =   1  -1  -1   1   1  -1  -1   1
irep =    4  sym =B3G   1  eigs =   1  -1   1  -1   1  -1   1  -1
irep =    5  sym =AU    1  eigs =   1   1   1   1  -1  -1  -1  -1
irep =    6  sym =B1U   1  eigs =   1   1  -1  -1  -1  -1   1   1
irep =    7  sym =B2U   1  eigs =   1  -1  -1   1  -1   1   1  -1
irep =    8  sym =B3U   1  eigs =   1  -1   1  -1  -1   1  -1   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
     2     3     4     5     6     7     8
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        490       1  1  1  1  1  1  1
 B1G       1         2        429       1 -1 -1  1  1 -1 -1
 B2G       1         3        429      -1 -1  1  1 -1 -1  1
 B3G       1         4        429      -1  1 -1  1 -1  1 -1
 AU        1         5        419       1  1  1 -1 -1 -1 -1
 B1U       1         6        479       1 -1 -1 -1 -1  1  1
 B2U       1         7        436      -1 -1  1 -1  1  1 -1
 B3U       1         8        436      -1  1 -1 -1  1 -1  1
Time Now =        72.6573  Delta time =         0.0526 End SymGen
+ Data Record ScatEng - 1. 40.

+ Command ExpOrb
+
In GetRMax, RMaxEps =  0.10000000E-05  RMax =    9.2635228538 Angs

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

Maximum R in the grid (RMax) =     9.26352 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) = 100.00000 eV
Maximum step size (MaxStep) =   9.26352 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.95252 Angs  Alpha Max = 0.74530E+05

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.34221E-02     0.02738
    2    8    16    0.48473E-02     0.06616
    3    8    24    0.77780E-02     0.12838
    4    8    32    0.10362E-01     0.21128
    5    8    40    0.11991E-01     0.30720
    6    8    48    0.12001E-01     0.40321
    7    8    56    0.10974E-01     0.49100
    8    8    64    0.97022E-02     0.56862
    9    8    72    0.83777E-02     0.63564
   10    8    80    0.71112E-02     0.69253
   11    8    88    0.59599E-02     0.74021
   12    8    96    0.49472E-02     0.77979
   13    8   104    0.40764E-02     0.81240
   14    8   112    0.39929E-02     0.84434
   15    8   120    0.41291E-02     0.87738
   16    8   128    0.34252E-02     0.90478
   17    8   136    0.21744E-02     0.92217
   18    8   144    0.13821E-02     0.93323
   19    8   152    0.87852E-03     0.94026
   20    8   160    0.55842E-03     0.94473
   21    8   168    0.35496E-03     0.94756
   22    8   176    0.24401E-03     0.94952
   23    8   184    0.20348E-03     0.95114
   24    8   192    0.17174E-03     0.95252
   25    8   200    0.19384E-03     0.95407
   26    8   208    0.20665E-03     0.95572
   27    8   216    0.25473E-03     0.95776
   28    8   224    0.38649E-03     0.96085
   29    8   232    0.61447E-03     0.96577
   30    8   240    0.97692E-03     0.97358
   31    8   248    0.15532E-02     0.98601
   32    8   256    0.24693E-02     1.00576
   33    8   264    0.39259E-02     1.03717
   34    8   272    0.50721E-02     1.07775
   35    8   280    0.52705E-02     1.11991
   36    8   288    0.57485E-02     1.16590
   37    8   296    0.75100E-02     1.22598
   38    8   304    0.99223E-02     1.30536
   39    8   312    0.13295E-01     1.41172
   40    8   320    0.18131E-01     1.55677
   41    8   328    0.25275E-01     1.75897
   42    8   336    0.32779E-01     2.02120
   43    8   344    0.36094E-01     2.30995
   44    8   352    0.38899E-01     2.62115
   45    8   360    0.41266E-01     2.95128
   46    8   368    0.43268E-01     3.29742
   47    8   376    0.44966E-01     3.65715
   48    8   384    0.46416E-01     4.02848
   49    8   392    0.47661E-01     4.40977
   50    8   400    0.48737E-01     4.79966
   51    8   408    0.49673E-01     5.19704
   52    8   416    0.50492E-01     5.60098
   53    8   424    0.51214E-01     6.01068
   54    8   432    0.51853E-01     6.42551
   55    8   440    0.52422E-01     6.84488
   56    8   448    0.52931E-01     7.26833
   57    8   456    0.53390E-01     7.69545
   58    8   464    0.53804E-01     8.12588
   59    8   472    0.54179E-01     8.55931
   60    8   480    0.54521E-01     8.99548
   61    8   488    0.33505E-01     9.26352
Time Now =        72.7166  Delta time =         0.0593 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   60
Maximum scattering m (mmaxs) =   60
Maximum numerical integration l (lmaxi) =  120
Maximum numerical integration m (mmaxi) =  120
Maximum l to include in the asymptotic region (lmasym) =   17
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =      100.00000
Print flag (iprnfg) =    0
lmasymtyts =   16
 Actual value of lmasym found =     17
Number of regions of the same l expansion (NAngReg) =   14
Angular regions
    1 L =    2  from (    1)         0.00342  to (    7)         0.02395
    2 L =    5  from (    8)         0.02738  to (   15)         0.06131
    3 L =    7  from (   16)         0.06616  to (   23)         0.12060
    4 L =   17  from (   24)         0.12838  to (   63)         0.55892
    5 L =   25  from (   64)         0.56862  to (   71)         0.62726
    6 L =   33  from (   72)         0.63564  to (   87)         0.73425
    7 L =   41  from (   88)         0.74021  to (   95)         0.77484
    8 L =   49  from (   96)         0.77979  to (  103)         0.80832
    9 L =   60  from (  104)         0.81240  to (  280)         1.11991
   10 L =   57  from (  281)         1.12566  to (  288)         1.16590
   11 L =   41  from (  289)         1.17341  to (  296)         1.22598
   12 L =   33  from (  297)         1.23590  to (  312)         1.41172
   13 L =   25  from (  313)         1.42985  to (  320)         1.55677
   14 L =   17  from (  321)         1.58205  to (  488)         9.26352
There are     3 angular regions for computing spherical harmonics
    1 lval =   17
    2 lval =   28
    3 lval =   60
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =      96
Proc id =    1  Last grid point =     112
Proc id =    2  Last grid point =     128
Proc id =    3  Last grid point =     144
Proc id =    4  Last grid point =     160
Proc id =    5  Last grid point =     176
Proc id =    6  Last grid point =     192
Proc id =    7  Last grid point =     208
Proc id =    8  Last grid point =     224
Proc id =    9  Last grid point =     240
Proc id =   10  Last grid point =     256
Proc id =   11  Last grid point =     272
Proc id =   12  Last grid point =     280
Proc id =   13  Last grid point =     304
Proc id =   14  Last grid point =     392
Proc id =   15  Last grid point =     488
Time Now =        72.7371  Delta time =         0.0205 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  SG    1 at max irg =   25  r =   0.95407
     2  SU    1 at max irg =   25  r =   0.95407
     3  SG    1 at max irg =   26  r =   0.95572
     4  SU    1 at max irg =   36  r =   1.16590
     5  PU    1 at max irg =   32  r =   1.00576
     6  PU    2 at max irg =   32  r =   1.00576
     7  PG    1 at max irg =   32  r =   1.00576
     8  PG    2 at max irg =   32  r =   1.00576
     9  SG    1 at max irg =   11  r =   0.74021
    10  SU    1 at max irg =   12  r =   0.77979

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 PU    1
     5  1.0000000000    6  0.0000000000

Rotation coefficients for orbital     6  grp =    5 PU    2
     5  0.0000000000    6  1.0000000000

Rotation coefficients for orbital     7  grp =    6 PG    1
     7  0.0000000000    8 -1.0000000000

Rotation coefficients for orbital     8  grp =    6 PG    2
     7 -1.0000000000    8  0.0000000000

Rotation coefficients for orbital     9  grp =    7 SG    1
     9  1.0000000000

Rotation coefficients for orbital    10  grp =    8 SU    1
    10  1.0000000000
Number of orbital groups and degeneracis are         8
  1  1  1  1  2  2  1  1
Number of orbital groups and number of electrons when fully occupied
         8
  2  2  2  2  4  4  2  2
Time Now =        77.5750  Delta time =         4.8378 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =    8
Orbital     1 of  SG    1 symmetry normalization integral =  0.99898240
Orbital     2 of  SU    1 symmetry normalization integral =  0.99890588
Orbital     3 of  SG    1 symmetry normalization integral =  0.99994577
Orbital     4 of  SU    1 symmetry normalization integral =  0.99993849
Orbital     5 of  PU    1 symmetry normalization integral =  0.99999974
Orbital     6 of  PG    1 symmetry normalization integral =  0.99999980
Orbital     7 of  SG    1 symmetry normalization integral =  0.99999969
Orbital     8 of  SU    1 symmetry normalization integral =  0.99999837
Time Now =        80.6878  Delta time =         3.1128 End ExpOrb
+ Data Record ScatSym - 'SG'
+ Data Record ScatContSym - 'SG'

+ Command GenFormPhIon
+

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

Number of sets of degenerate orbitals =    8
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     2
Orbital     1  is num     5  type =  17  name - PU    1
Orbital     2  is num     6  type =  18  name - PU    2
Set    6  has degeneracy     2
Orbital     1  is num     7  type =   5  name - PG    1
Orbital     2  is num     8  type =   6  name - PG    2
Set    7  has degeneracy     1
Orbital     1  is num     9  type =   1  name - SG    1
Set    8  has degeneracy     1
Orbital     1  is num    10  type =  13  name - SU    1
Orbital occupations by degenerate group
    1  SG       occ = 2
    2  SU       occ = 2
    3  SG       occ = 2
    4  SU       occ = 2
    5  PU       occ = 4
    6  PG       occ = 4
    7  SG       occ = 2
    8  SU       occ = 0
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 SG
Symmetry of the total state is SG
Spin degeneracy of the total state is =    2
Symmetry of the target state is SG
Spin degeneracy of the target state is =    1
Symmetry of the initial state is SU
Spin degeneracy of the initial state is =    2
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  PU       occ = 4
    6  PG       occ = 4
    7  SG       occ = 2
    8  SU       occ = 1
Closed shell target
Open shell symmetry types
    1  SG     iele =    1
Use only configuration of type SG
 Each irreducable representation is present the number of times indicated
    SG    (  1)

 representation SG     component     1  fun    1
Symmeterized Function from AddNewShell
    1:   1.00000   0.00000    1
Closed shell target
Direct product basis set
Direct product basis function
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   21
Open shell symmetry types
    1  SU     iele =    1
Use only configuration of type SU
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
    SU    (  1)

 representation SU     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Time Now =        80.6936  Delta time =         0.0058 End SymProd

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

Configuration     1
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   21
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   21
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    1
Symmetry of total states =    1

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   15   16   17   18   19
One electron matrix elements between initial and final states
    1:    1.000000000    0.000000000  <   19|   21>

Reduced formula list
    1    8    1  0.1000000000E+01
Time Now =        80.6957  Delta time =         0.0022 End MatEle

+ Command DipoleOp
+

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

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or SG
Symmetry of total final state (iTotalSym) =     1 or SG
Symmetry of the initial state (iInitSym) =     9 or SU
Symmetry of the ionized target state (iTargSym) =     1 or SG
List of unique symmetry types
In the product of the symmetry types SU    SU
 Each irreducable representation is present the number of times indicated
    SG    (  1)
In the product of the symmetry types SG    SG
 Each irreducable representation is present the number of times indicated
    SG    (  1)
Unique dipole matrix type     1 Dipole symmetry type =SU
     Final state symmetry type = SG     Target sym =SG
     Continuum type =SG
In the product of the symmetry types SG    A2G
 Each irreducable representation is present the number of times indicated
    A2G   (  1)
In the product of the symmetry types SG    B1G
 Each irreducable representation is present the number of times indicated
    B1G   (  1)
In the product of the symmetry types SG    B2G
 Each irreducable representation is present the number of times indicated
    B2G   (  1)
In the product of the symmetry types SG    PG
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types SG    DG
 Each irreducable representation is present the number of times indicated
    DG    (  1)
In the product of the symmetry types SG    FG
 Each irreducable representation is present the number of times indicated
    FG    (  1)
In the product of the symmetry types SG    GG
 Each irreducable representation is present the number of times indicated
    GG    (  1)
In the product of the symmetry types SG    SU
 Each irreducable representation is present the number of times indicated
    SU    (  1)
In the product of the symmetry types SG    A2U
 Each irreducable representation is present the number of times indicated
    A2U   (  1)
In the product of the symmetry types SG    B1U
 Each irreducable representation is present the number of times indicated
    B1U   (  1)
In the product of the symmetry types SG    B2U
 Each irreducable representation is present the number of times indicated
    B2U   (  1)
In the product of the symmetry types SG    PU
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types SG    DU
 Each irreducable representation is present the number of times indicated
    DU    (  1)
In the product of the symmetry types SG    FU
 Each irreducable representation is present the number of times indicated
    FU    (  1)
In the product of the symmetry types SG    GU
 Each irreducable representation is present the number of times indicated
    GU    (  1)
In the product of the symmetry types PU    SU
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PG    SG
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PG    A2G
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PG    B1G
 Each irreducable representation is present the number of times indicated
    GG    (  1)
In the product of the symmetry types PG    B2G
 Each irreducable representation is present the number of times indicated
    GG    (  1)
In the product of the symmetry types PG    PG
 Each irreducable representation is present the number of times indicated
    SG    (  1)
    A2G   (  1)
    DG    (  1)
Unique dipole matrix type     2 Dipole symmetry type =PU
     Final state symmetry type = PG     Target sym =SG
     Continuum type =PG
In the product of the symmetry types PG    DG
 Each irreducable representation is present the number of times indicated
    PG    (  1)
    FG    (  1)
In the product of the symmetry types PG    FG
 Each irreducable representation is present the number of times indicated
    DG    (  1)
    GG    (  1)
In the product of the symmetry types PG    GG
 Each irreducable representation is present the number of times indicated
    B1G   (  1)
    B2G   (  1)
    FG    (  1)
In the product of the symmetry types PG    SU
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types PG    A2U
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types PG    B1U
 Each irreducable representation is present the number of times indicated
    GU    (  1)
In the product of the symmetry types PG    B2U
 Each irreducable representation is present the number of times indicated
    GU    (  1)
In the product of the symmetry types PG    PU
 Each irreducable representation is present the number of times indicated
    SU    (  1)
    A2U   (  1)
    DU    (  1)
In the product of the symmetry types PG    DU
 Each irreducable representation is present the number of times indicated
    PU    (  1)
    FU    (  1)
In the product of the symmetry types PG    FU
 Each irreducable representation is present the number of times indicated
    DU    (  1)
    GU    (  1)
In the product of the symmetry types PG    GU
 Each irreducable representation is present the number of times indicated
    B1U   (  1)
    B2U   (  1)
    FU    (  1)
In the product of the symmetry types SU    SU
 Each irreducable representation is present the number of times indicated
    SG    (  1)
In the product of the symmetry types PU    SU
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PU    SU
 Each irreducable representation is present the number of times indicated
    PG    (  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    SU
 Each irreducable representation is present the number of times indicated
    SG    (  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
  coefficients =  0.00000000  0.00000000  1.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 10  Coef =   1.0000000000
Symmetry type to write out (SymTyp) =SG
Time Now =       132.8475  Delta time =        52.1518 End DipoleOp

+ Command GetPot
+

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     18.00000000
Time Now =       133.0989  Delta time =         0.2514 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.18000000E+02 facnorm =  0.10000000E+01
Time Now =       133.1793  Delta time =         0.0804 Electronic part
Time Now =       133.1824  Delta time =         0.0031 End StPot

+ Command FileName
+ 'MatrixElements' 'test08SG.dat' 'REWIND'
Opening file test08SG.dat at position REWIND

+ Command PhIon
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.50000000E+01  eV
 Do E =  0.10000000E+01 eV (  0.36749326E-01 AU)
Time Now =       133.5421  Delta time =         0.3597 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SG    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   12
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    61
Number of partial waves (np) =    35
Number of asymptotic solutions on the right (NAsymR) =     9
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =   13
Number of orthogonality constraints (NOrthUse) =    3
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  171
Maximum l used in usual function (lmax) =   60
Maximum m used in usual function (LMax) =   60
Maxamum l used in expanding static potential (lpotct) =  120
Maximum l used in exapnding the exchange potential (lmaxab) =  120
Higest l included in the expansion of the wave function (lnp) =   60
Higest l included in the K matrix (lna) =   12
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   30
Number of partial waves in the homogeneous solution (npHomo) =   20
Time Now =       133.7873  Delta time =         0.2452 Energy independent setup

Compute solution for E =    1.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   4  stpote = -0.13322676E-14
 i =  2  lval =   3  stpote = -0.75061711E-19
 i =  3  lval =   3  stpote = -0.17181738E-03
 i =  4  lval =   5  stpote = -0.10980367E-20
For potential     2
 i =  1  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096029E-15
 i =  2  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096028E-15
 i =  3  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096026E-15
 i =  4  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096024E-15
For potential     3
Number of asymptotic regions =      57
Final point in integration =   0.28571212E+03 Angstroms
Time Now =       139.7206  Delta time =         5.9333 End SolveHomo
      Final k matrix
     ROW  1
  ( 0.97213667E+00, 0.41879152E+00) ( 0.32776181E+00, 0.63108969E-02)
  ( 0.93369498E-02,-0.82034724E-03) ( 0.42895079E-04,-0.14488811E-04)
  ( 0.64349663E-07,-0.73980316E-07) (-0.59147476E-21, 0.13278638E-21)
  ( 0.18726254E-10,-0.15033355E-09) ( 0.12259475E-21, 0.14642276E-21)
  (-0.54918852E-13,-0.15246208E-12)
     ROW  2
  ( 0.28360592E+00, 0.12232641E+00) ( 0.11069352E+00, 0.16857803E-02)
  ( 0.28421623E-02,-0.27025939E-03) ( 0.12929482E-04,-0.46483834E-05)
  ( 0.20109625E-07,-0.22973034E-07) (-0.18110238E-21, 0.43992627E-22)
  ( 0.79222517E-11,-0.46212085E-10) ( 0.36817187E-22, 0.44007238E-22)
  (-0.13593744E-13,-0.47285293E-13)
MaxIter =   7 c.s. =      1.33565165 rmsk=     0.00000000
Time Now =       160.0660  Delta time =        20.3454 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.50000000E+01  eV
 Do E =  0.40000000E+02 eV (  0.14699730E+01 AU)
Time Now =       160.4141  Delta time =         0.3481 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SG    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   12
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    61
Number of partial waves (np) =    35
Number of asymptotic solutions on the right (NAsymR) =     9
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =   13
Number of orthogonality constraints (NOrthUse) =    3
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  171
Maximum l used in usual function (lmax) =   60
Maximum m used in usual function (LMax) =   60
Maxamum l used in expanding static potential (lpotct) =  120
Maximum l used in exapnding the exchange potential (lmaxab) =  120
Higest l included in the expansion of the wave function (lnp) =   60
Higest l included in the K matrix (lna) =   12
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   30
Number of partial waves in the homogeneous solution (npHomo) =   20
Time Now =       160.6601  Delta time =         0.2460 Energy independent setup

Compute solution for E =   40.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   4  stpote = -0.13322676E-14
 i =  2  lval =   3  stpote = -0.75061711E-19
 i =  3  lval =   3  stpote = -0.17181738E-03
 i =  4  lval =   5  stpote = -0.10980367E-20
For potential     2
 i =  1  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72478554E-18
 i =  2  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72479250E-18
 i =  3  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72480625E-18
 i =  4  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72482651E-18
For potential     3
Number of asymptotic regions =      96
Final point in integration =   0.83583691E+02 Angstroms
Time Now =       167.0056  Delta time =         6.3455 End SolveHomo
      Final k matrix
     ROW  1
  ( 0.46626030E+00,-0.19412786E+00) ( 0.17650143E+00, 0.34823241E+00)
  ( 0.45613901E-01,-0.35532057E+00) ( 0.17368551E-01,-0.81565709E-01)
  ( 0.17033264E-02,-0.57208296E-02) ( 0.40593290E-17, 0.73701576E-19)
  ( 0.59369573E-04,-0.19415986E-03) ( 0.52032559E-17,-0.54637255E-19)
  ( 0.43769683E-06,-0.36739385E-05)
     ROW  2
  ( 0.70977825E+00,-0.31918372E+00) ( 0.26580192E+00, 0.54622727E+00)
  ( 0.87801911E-01,-0.53548416E+00) ( 0.31499020E-01,-0.12441499E+00)
  ( 0.35381694E-02,-0.87972411E-02) (-0.48430920E-18, 0.94300858E-19)
  ( 0.17539071E-03,-0.30298402E-03) ( 0.34453041E-18,-0.98033034E-19)
  ( 0.46380008E-05,-0.60066633E-05)
MaxIter =   8 c.s. =      1.82851858 rmsk=     0.00000000
Time Now =       190.8763  Delta time =        23.8707 End ScatStab

+ Command GetCro
+

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       190.8775  Delta time =         0.0011 End CnvIdy
Found     2 energies :
     1.00000    40.00000
List of matrix element types found   Number =    1
    1  Cont Sym SG     Targ Sym SG     Total Sym SG
Keeping     2 energies :
     1.00000    40.00000
Time Now =       190.8775  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      3.1000 eV
Label -
Cross section by partial wave      F
Cross Sections for

     Sigma LENGTH   at all energies
      Eng
     4.1000  0.31674867E+00
    43.1000  0.14718850E+01

     Sigma MIXED    at all energies
      Eng
     4.1000  0.62186139E+00
    43.1000  0.14295604E+01

     Sigma VELOCITY at all energies
      Eng
     4.1000  0.12232291E+01
    43.1000  0.13896215E+01

     Beta LENGTH   at all energies
      Eng
     4.1000 -0.42177698E+00
    43.1000  0.48380310E+00

     Beta MIXED    at all energies
      Eng
     4.1000 -0.44449794E+00
    43.1000  0.49571699E+00

     Beta VELOCITY at all energies
      Eng
     4.1000 -0.46443517E+00
    43.1000  0.50755676E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi      4.1000     0.3167     0.6219     1.2232    -0.4218    -0.4445    -0.4644
EPhi     43.1000     1.4719     1.4296     1.3896     0.4838     0.4957     0.5076
Time Now =       190.8898  Delta time =         0.0123 End CrossSection

+ Command CalcInt
+ 'DipoleOp' 1 'PlaneWv' 12

----------------------------------------------------------------------
CalcInt - calculate matrix elements
----------------------------------------------------------------------

Orbital type on the left    =DipoleOp
Orbital to use on the left  =    1
Orbital type on the right   =PlaneWv
Orbital to use on the right =   12
Charge on molecule is     0
list of energies for plane wave calculations
     1.00000    40.00000
Energy of plane wave is      1.00000 eV

CalcIntL value    0     0.21752986E+01   0.00000000E+00
CalcIntL value    2     0.57571444E+00   0.00000000E+00
CalcIntL value    4     0.11759262E-01   0.00000000E+00
CalcIntL value    6     0.54245443E-04   0.00000000E+00
CalcIntL value    8     0.10484678E-06   0.00000000E+00
CalcIntL value   10     0.70658588E-23   0.00000000E+00
CalcIntL value   10     0.10962478E-09   0.00000000E+00
CalcIntL value   12     0.44389293E-24   0.00000000E+00
CalcIntL value   12     0.70733645E-13   0.00000000E+00

Energy of plane wave is     40.00000 eV

CalcIntL value    0    -0.40619697E+00   0.00000000E+00
CalcIntL value    2    -0.52823436E-01   0.00000000E+00
CalcIntL value    4     0.82333615E+00   0.00000000E+00
CalcIntL value    6     0.18535616E+00   0.00000000E+00
CalcIntL value    8     0.15325984E-01   0.00000000E+00
CalcIntL value   10     0.31301213E-17   0.00000000E+00
CalcIntL value   10     0.66702510E-03   0.00000000E+00
CalcIntL value   12     0.78167952E-17   0.00000000E+00
CalcIntL value   12     0.17978801E-04   0.00000000E+00

Time Now =       190.8925  Delta time =         0.0027 End CalcInt

+ Command FileName
+ 'MatrixElements' 'test08PWSG.dat' 'REWIND'
Opening file test08PWSG.dat at position REWIND

+ Command PhIonPlaneWv
+

----------------------------------------------------------------------
PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves
----------------------------------------------------------------------

Compute plane wave dipole matrix elements for E =        1.00000 eV
No orthogonality constriants
Charge on the molecule is     0
Maximum L for scatterd wave is    12
     REAL PART -  Final k matrix
     ROW  1
  0.21752986E+01 0.57571444E+00 0.11759262E-01 0.54245443E-04 0.10484678E-06
  0.70658588E-23 0.10962478E-09 0.44389293E-24 0.70733645E-13
     ROW  2
 -0.63464934E-01 0.54512754E-01 0.22260802E-02 0.11864689E-04 0.24483893E-07
  0.96786361E-26 0.26694577E-10 0.29847487E-25 0.17886231E-13

----------------------------------------------------------------------
PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves
----------------------------------------------------------------------

Compute plane wave dipole matrix elements for E =       40.00000 eV
No orthogonality constriants
Charge on the molecule is     0
Maximum L for scatterd wave is    12
     REAL PART -  Final k matrix
     ROW  1
 -0.40619697E+00-0.52823436E-01 0.82333615E+00 0.18535616E+00 0.15325984E-01
  0.31301213E-17 0.66702510E-03 0.78167952E-17 0.17978801E-04
     ROW  2
  0.62762898E+00-0.85770987E+00 0.18244410E+00 0.10080034E+00 0.10549421E-01
 -0.66075782E-18 0.51781847E-03 0.62175828E-19 0.15087491E-04

+ Command GetCro
+

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       190.8951  Delta time =         0.0026 End CnvIdy
Found     2 energies :
     1.00000    40.00000
List of matrix element types found   Number =    1
    1  Cont Sym SG     Targ Sym SG     Total Sym SG
Keeping     2 energies :
     1.00000    40.00000
Time Now =       190.8951  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      3.1000 eV
Label -
Cross section by partial wave      F
Cross Sections for

     Sigma LENGTH   at all energies
      Eng
     4.1000  0.13060839E+01
    43.1000  0.23868453E+01

     Sigma MIXED    at all energies
      Eng
     4.1000 -0.18256924E+00
    43.1000 -0.69461578E-01

     Sigma VELOCITY at all energies
      Eng
     4.1000  0.79583586E-01
    43.1000  0.12679739E+01

     Beta LENGTH   at all energies
      Eng
     4.1000 -0.40706638E+00
    43.1000  0.18686025E+00

     Beta MIXED    at all energies
      Eng
     4.1000  0.53363127E+00
    43.1000 -0.71308205E+01

     Beta VELOCITY at all energies
      Eng
     4.1000  0.10997891E+01
    43.1000  0.13778287E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi      4.1000     1.3061    -0.1826     0.0796    -0.4071     0.5336     1.0998
EPhi     43.1000     2.3868    -0.0695     1.2680     0.1869    -7.1308     1.3778
Time Now =       190.9070  Delta time =         0.0119 End CrossSection
+ Data Record ScatSym - 'PG'
+ Data Record ScatContSym - 'PG'

+ Command GenFormPhIon
+

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

Number of sets of degenerate orbitals =    8
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     2
Orbital     1  is num     5  type =  17  name - PU    1
Orbital     2  is num     6  type =  18  name - PU    2
Set    6  has degeneracy     2
Orbital     1  is num     7  type =   5  name - PG    1
Orbital     2  is num     8  type =   6  name - PG    2
Set    7  has degeneracy     1
Orbital     1  is num     9  type =   1  name - SG    1
Set    8  has degeneracy     1
Orbital     1  is num    10  type =  13  name - SU    1
Orbital occupations by degenerate group
    1  SG       occ = 2
    2  SU       occ = 2
    3  SG       occ = 2
    4  SU       occ = 2
    5  PU       occ = 4
    6  PG       occ = 4
    7  SG       occ = 2
    8  SU       occ = 0
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 PG
Symmetry of the total state is PG
Spin degeneracy of the total state is =    2
Symmetry of the target state is SG
Spin degeneracy of the target state is =    1
Symmetry of the initial state is SU
Spin degeneracy of the initial state is =    2
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  PU       occ = 4
    6  PG       occ = 4
    7  SG       occ = 2
    8  SU       occ = 1
Closed shell target
Open shell symmetry types
    1  PG     iele =    1
Use only configuration of type PG
 Each irreducable representation is present the number of times indicated
    PG    (  1)

 representation PG     component     1  fun    1
Symmeterized Function from AddNewShell
    1:   1.00000   0.00000    1

 representation PG     component     2  fun    1
Symmeterized Function from AddNewShell
    1:   1.00000   0.00000    2
Closed shell target
Direct product basis set
Direct product basis function
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   21
Direct product basis function
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   22
Open shell symmetry types
    1  SU     iele =    1
Use only configuration of type SU
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
    SU    (  1)

 representation SU     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Time Now =       190.9078  Delta time =         0.0008 End SymProd

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

Configuration     1
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   21
Configuration     2
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   22
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   21
Direct product Configuration Cont sym =    2  Targ sym =    1
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   22
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    5
Symmetry of target =    1
Symmetry of total states =    5

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   15   16   17   18   19
One electron matrix elements between initial and final states
    1:    1.000000000    0.000000000  <   19|   21>

Reduced formula list
    1    8    1  0.1000000000E+01
Time Now =       190.9080  Delta time =         0.0002 End MatEle

+ Command DipoleOp
+

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

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     5 or PG
Symmetry of total final state (iTotalSym) =     5 or PG
Symmetry of the initial state (iInitSym) =     9 or SU
Symmetry of the ionized target state (iTargSym) =     1 or SG
List of unique symmetry types
In the product of the symmetry types SU    SU
 Each irreducable representation is present the number of times indicated
    SG    (  1)
In the product of the symmetry types SG    SG
 Each irreducable representation is present the number of times indicated
    SG    (  1)
Unique dipole matrix type     1 Dipole symmetry type =SU
     Final state symmetry type = SG     Target sym =SG
     Continuum type =SG
In the product of the symmetry types SG    A2G
 Each irreducable representation is present the number of times indicated
    A2G   (  1)
In the product of the symmetry types SG    B1G
 Each irreducable representation is present the number of times indicated
    B1G   (  1)
In the product of the symmetry types SG    B2G
 Each irreducable representation is present the number of times indicated
    B2G   (  1)
In the product of the symmetry types SG    PG
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types SG    DG
 Each irreducable representation is present the number of times indicated
    DG    (  1)
In the product of the symmetry types SG    FG
 Each irreducable representation is present the number of times indicated
    FG    (  1)
In the product of the symmetry types SG    GG
 Each irreducable representation is present the number of times indicated
    GG    (  1)
In the product of the symmetry types SG    SU
 Each irreducable representation is present the number of times indicated
    SU    (  1)
In the product of the symmetry types SG    A2U
 Each irreducable representation is present the number of times indicated
    A2U   (  1)
In the product of the symmetry types SG    B1U
 Each irreducable representation is present the number of times indicated
    B1U   (  1)
In the product of the symmetry types SG    B2U
 Each irreducable representation is present the number of times indicated
    B2U   (  1)
In the product of the symmetry types SG    PU
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types SG    DU
 Each irreducable representation is present the number of times indicated
    DU    (  1)
In the product of the symmetry types SG    FU
 Each irreducable representation is present the number of times indicated
    FU    (  1)
In the product of the symmetry types SG    GU
 Each irreducable representation is present the number of times indicated
    GU    (  1)
In the product of the symmetry types PU    SU
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PG    SG
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PG    A2G
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PG    B1G
 Each irreducable representation is present the number of times indicated
    GG    (  1)
In the product of the symmetry types PG    B2G
 Each irreducable representation is present the number of times indicated
    GG    (  1)
In the product of the symmetry types PG    PG
 Each irreducable representation is present the number of times indicated
    SG    (  1)
    A2G   (  1)
    DG    (  1)
Unique dipole matrix type     2 Dipole symmetry type =PU
     Final state symmetry type = PG     Target sym =SG
     Continuum type =PG
In the product of the symmetry types PG    DG
 Each irreducable representation is present the number of times indicated
    PG    (  1)
    FG    (  1)
In the product of the symmetry types PG    FG
 Each irreducable representation is present the number of times indicated
    DG    (  1)
    GG    (  1)
In the product of the symmetry types PG    GG
 Each irreducable representation is present the number of times indicated
    B1G   (  1)
    B2G   (  1)
    FG    (  1)
In the product of the symmetry types PG    SU
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types PG    A2U
 Each irreducable representation is present the number of times indicated
    PU    (  1)
In the product of the symmetry types PG    B1U
 Each irreducable representation is present the number of times indicated
    GU    (  1)
In the product of the symmetry types PG    B2U
 Each irreducable representation is present the number of times indicated
    GU    (  1)
In the product of the symmetry types PG    PU
 Each irreducable representation is present the number of times indicated
    SU    (  1)
    A2U   (  1)
    DU    (  1)
In the product of the symmetry types PG    DU
 Each irreducable representation is present the number of times indicated
    PU    (  1)
    FU    (  1)
In the product of the symmetry types PG    FU
 Each irreducable representation is present the number of times indicated
    DU    (  1)
    GU    (  1)
In the product of the symmetry types PG    GU
 Each irreducable representation is present the number of times indicated
    B1U   (  1)
    B2U   (  1)
    FU    (  1)
In the product of the symmetry types SU    SU
 Each irreducable representation is present the number of times indicated
    SG    (  1)
In the product of the symmetry types PU    SU
 Each irreducable representation is present the number of times indicated
    PG    (  1)
In the product of the symmetry types PU    SU
 Each irreducable representation is present the number of times indicated
    PG    (  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    SU
 Each irreducable representation is present the number of times indicated
    PG    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 ( -0.16653345E-15,  0.00000000E+00)
    2 (  0.10000000E+01,  0.00000000E+00)
Vector of the total symmetry
ie =    2  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
    2 ( -0.23037128E-15,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   2 phase = 1.0
Component Dipole Op Sym =  2 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000
sym comp =  2
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 10  Coef =   1.0000000000
Symmetry type to write out (SymTyp) =PG
Time Now =       243.3842  Delta time =        52.4762 End DipoleOp

+ Command GetPot
+

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     18.00000000
Time Now =       243.6244  Delta time =         0.2402 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.18000000E+02 facnorm =  0.10000000E+01
Time Now =       243.7043  Delta time =         0.0799 Electronic part
Time Now =       243.7074  Delta time =         0.0031 End StPot

+ Command FileName
+ 'MatrixElements' 'test08PG.dat' 'REWIND'
Opening file test08PG.dat at position REWIND

+ Command PhIon
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.50000000E+01  eV
 Do E =  0.10000000E+01 eV (  0.36749326E-01 AU)
Time Now =       244.0715  Delta time =         0.3641 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PG    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   12
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    61
Number of partial waves (np) =    37
Number of asymptotic solutions on the right (NAsymR) =     9
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =   15
Number of orthogonality constraints (NOrthUse) =    1
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  171
Maximum l used in usual function (lmax) =   60
Maximum m used in usual function (LMax) =   60
Maxamum l used in expanding static potential (lpotct) =  120
Maximum l used in exapnding the exchange potential (lmaxab) =  120
Higest l included in the expansion of the wave function (lnp) =   60
Higest l included in the K matrix (lna) =   12
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   30
Number of partial waves in the homogeneous solution (npHomo) =   22
Time Now =       244.3178  Delta time =         0.2462 Energy independent setup

Compute solution for E =    1.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   4  stpote = -0.13322676E-14
 i =  2  lval =   3  stpote = -0.75061711E-19
 i =  3  lval =   3  stpote = -0.17181738E-03
 i =  4  lval =   5  stpote = -0.10980367E-20
For potential     2
 i =  1  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096029E-15
 i =  2  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096028E-15
 i =  3  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096026E-15
 i =  4  exps = -0.70022085E+02 -0.20000000E+01  stpote = -0.16096024E-15
For potential     3
Number of asymptotic regions =      57
Final point in integration =   0.28571212E+03 Angstroms
Time Now =       250.6592  Delta time =         6.3415 End SolveHomo
      Final k matrix
     ROW  1
  ( 0.21023443E+00,-0.77064157E-03) ( 0.69064914E-02,-0.35577011E-03)
  ( 0.32301147E-04,-0.86183061E-05) ( 0.50522805E-07,-0.49294831E-07)
  ( 0.45790610E-23, 0.48828548E-22) ( 0.20794287E-10,-0.10477945E-09)
  (-0.16834076E-22,-0.87730681E-23) ( 0.14495301E-22,-0.46476665E-23)
  (-0.31715988E-13,-0.10936361E-12)
     ROW  2
  ( 0.58635774E-01,-0.21497176E-03) ( 0.19475268E-02,-0.99265331E-04)
  ( 0.93375465E-05,-0.24182179E-05) ( 0.15550850E-07,-0.13957537E-07)
  ( 0.24388806E-23, 0.13626596E-22) ( 0.86058020E-11,-0.30140252E-10)
  (-0.46936116E-23,-0.24480028E-23) ( 0.40632236E-23,-0.12985031E-23)
  (-0.59875198E-14,-0.32331112E-13)
MaxIter =   6 c.s. =      0.04768894 rmsk=     0.00000000
Time Now =       265.9609  Delta time =        15.3016 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.50000000E+01  eV
 Do E =  0.40000000E+02 eV (  0.14699730E+01 AU)
Time Now =       266.2855  Delta time =         0.3246 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PG    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   12
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    61
Number of partial waves (np) =    37
Number of asymptotic solutions on the right (NAsymR) =     9
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =   15
Number of orthogonality constraints (NOrthUse) =    1
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  171
Maximum l used in usual function (lmax) =   60
Maximum m used in usual function (LMax) =   60
Maxamum l used in expanding static potential (lpotct) =  120
Maximum l used in exapnding the exchange potential (lmaxab) =  120
Higest l included in the expansion of the wave function (lnp) =   60
Higest l included in the K matrix (lna) =   12
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   30
Number of partial waves in the homogeneous solution (npHomo) =   22
Time Now =       266.5320  Delta time =         0.2465 Energy independent setup

Compute solution for E =   40.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   4  stpote = -0.13322676E-14
 i =  2  lval =   3  stpote = -0.75061711E-19
 i =  3  lval =   3  stpote = -0.17181738E-03
 i =  4  lval =   5  stpote = -0.10980367E-20
For potential     2
 i =  1  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72478554E-18
 i =  2  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72479250E-18
 i =  3  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72480625E-18
 i =  4  exps = -0.70022085E+02 -0.20000000E+01  stpote =  0.72482651E-18
For potential     3
Number of asymptotic regions =      96
Final point in integration =   0.83583691E+02 Angstroms
Time Now =       273.3737  Delta time =         6.8418 End SolveHomo
      Final k matrix
     ROW  1
  (-0.18297563E+00, 0.80044126E-01) ( 0.35339349E+00,-0.16589463E+00)
  ( 0.88233335E-01,-0.47308548E-01) ( 0.67200688E-02,-0.41359133E-02)
  ( 0.15720456E-18,-0.64296958E-20) ( 0.22829182E-03,-0.17585900E-03)
  ( 0.28983308E-18,-0.38522574E-20) ( 0.94804577E-19,-0.44007587E-20)
  ( 0.35377190E-05,-0.42939566E-05)
     ROW  2
  (-0.28221321E+00, 0.11905045E+00) ( 0.53757341E+00,-0.25462166E+00)
  ( 0.13488312E+00,-0.72394437E-01) ( 0.10619691E-01,-0.63288568E-02)
  ( 0.37552660E-19,-0.11732010E-19) ( 0.39440391E-03,-0.27022048E-03)
  ( 0.67581259E-19,-0.67951870E-20) (-0.67842208E-19,-0.69515834E-20)
  ( 0.78396035E-05,-0.67178598E-05)
MaxIter =   6 c.s. =      0.67360284 rmsk=     0.00000000
Time Now =       290.4574  Delta time =        17.0837 End ScatStab

+ Command GetCro
+

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       290.4582  Delta time =         0.0008 End CnvIdy
Found     2 energies :
     1.00000    40.00000
List of matrix element types found   Number =    1
    1  Cont Sym PG     Targ Sym SG     Total Sym PG
Keeping     2 energies :
     1.00000    40.00000
Time Now =       290.4582  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      3.1000 eV
Label -
Cross section by partial wave      F
Cross Sections for

     Sigma LENGTH   at all energies
      Eng
     4.1000  0.22826147E-01
    43.1000  0.10975187E+01

     Sigma MIXED    at all energies
      Eng
     4.1000  0.42253567E-01
    43.1000  0.10573106E+01

     Sigma VELOCITY at all energies
      Eng
     4.1000  0.78215747E-01
    43.1000  0.10186271E+01

     Beta LENGTH   at all energies
      Eng
     4.1000  0.76006544E+00
    43.1000  0.33617941E+00

     Beta MIXED    at all energies
      Eng
     4.1000  0.76031669E+00
    43.1000  0.33569004E+00

     Beta VELOCITY at all energies
      Eng
     4.1000  0.76056792E+00
    43.1000  0.33524663E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi      4.1000     0.0228     0.0423     0.0782     0.7601     0.7603     0.7606
EPhi     43.1000     1.0975     1.0573     1.0186     0.3362     0.3357     0.3352
Time Now =       290.4701  Delta time =         0.0119 End CrossSection

+ Command CalcInt
+ 'DipoleOp' 1 'PlaneWv' 12

----------------------------------------------------------------------
CalcInt - calculate matrix elements
----------------------------------------------------------------------

Orbital type on the left    =DipoleOp
Orbital to use on the left  =    1
Orbital type on the right   =PlaneWv
Orbital to use on the right =   12
Charge on molecule is     0
list of energies for plane wave calculations
     1.00000    40.00000
Energy of plane wave is      1.00000 eV

CalcIntL value    2     0.20357469E+00   0.00000000E+00
CalcIntL value    4     0.68305180E-02   0.00000000E+00
CalcIntL value    6     0.34465281E-04   0.00000000E+00
CalcIntL value    8     0.68970996E-07   0.00000000E+00
CalcIntL value   10    -0.85336781E-23   0.00000000E+00
CalcIntL value   10     0.73408686E-10   0.00000000E+00
CalcIntL value   12    -0.12643312E-25   0.00000000E+00
CalcIntL value   12    -0.13799900E-24   0.00000000E+00
CalcIntL value   12     0.47853299E-13   0.00000000E+00

Energy of plane wave is     40.00000 eV

CalcIntL value    2    -0.27192103E+00   0.00000000E+00
CalcIntL value    4     0.25552319E+00   0.00000000E+00
CalcIntL value    6     0.78971976E-01   0.00000000E+00
CalcIntL value    8     0.74079289E-02   0.00000000E+00
CalcIntL value   10     0.82796113E-19   0.00000000E+00
CalcIntL value   10     0.34622876E-03   0.00000000E+00
CalcIntL value   12     0.26750463E-18   0.00000000E+00
CalcIntL value   12     0.10927653E-18   0.00000000E+00
CalcIntL value   12     0.97684681E-05   0.00000000E+00

Time Now =       290.4707  Delta time =         0.0006 End CalcInt

+ Command FileName
+ 'MatrixElements' 'test08PWPG.dat' 'REWIND'
Opening file test08PWPG.dat at position REWIND

+ Command PhIonPlaneWv
+

----------------------------------------------------------------------
PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves
----------------------------------------------------------------------

Compute plane wave dipole matrix elements for E =        1.00000 eV
No orthogonality constriants
Charge on the molecule is     0
Maximum L for scatterd wave is    12
     REAL PART -  Final k matrix
     ROW  1
  0.20357469E+00 0.68305180E-02 0.34465281E-04 0.68970996E-07-0.85336781E-23
  0.73408686E-10-0.12643312E-25-0.13799900E-24 0.47853299E-13
     ROW  2
  0.50459901E-01 0.17768262E-02 0.90968314E-05 0.18402400E-07-0.11504019E-23
  0.19826983E-10-0.14804156E-26-0.18240489E-25 0.13180960E-13

----------------------------------------------------------------------
PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves
----------------------------------------------------------------------

Compute plane wave dipole matrix elements for E =       40.00000 eV
No orthogonality constriants
Charge on the molecule is     0
Maximum L for scatterd wave is    12
     REAL PART -  Final k matrix
     ROW  1
 -0.27192103E+00 0.25552319E+00 0.78971976E-01 0.74079289E-02 0.82796113E-19
  0.34622876E-03 0.26750463E-18 0.10927653E-18 0.97684681E-05
     ROW  2
 -0.31506649E+00 0.30370224E+00 0.92716985E-01 0.86676641E-02-0.69556675E-19
  0.40581124E-03 0.21304534E-19-0.51928537E-19 0.11525964E-04

+ Command GetCro
+

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       290.4735  Delta time =         0.0028 End CnvIdy
Found     2 energies :
     1.00000    40.00000
List of matrix element types found   Number =    1
    1  Cont Sym PG     Targ Sym SG     Total Sym PG
Keeping     2 energies :
     1.00000    40.00000
Time Now =       290.4736  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      3.1000 eV
Label -
Cross section by partial wave      F
Cross Sections for

     Sigma LENGTH   at all energies
      Eng
     4.1000  0.21403542E-01
    43.1000  0.78918642E+00

     Sigma MIXED    at all energies
      Eng
     4.1000  0.35212688E-01
    43.1000  0.58432499E+00

     Sigma VELOCITY at all energies
      Eng
     4.1000  0.57931385E-01
    43.1000  0.43270958E+00

     Beta LENGTH   at all energies
      Eng
     4.1000  0.76103019E+00
    43.1000  0.17660647E+00

     Beta MIXED    at all energies
      Eng
     4.1000  0.76217961E+00
    43.1000  0.17663474E+00

     Beta VELOCITY at all energies
      Eng
     4.1000  0.76332836E+00
    43.1000  0.17684460E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi      4.1000     0.0214     0.0352     0.0579     0.7610     0.7622     0.7633
EPhi     43.1000     0.7892     0.5843     0.4327     0.1766     0.1766     0.1768
Time Now =       290.4854  Delta time =         0.0119 End CrossSection

+ Command GetCro
+ 'test08SG.dat' 'test08PG.dat'
Taking dipole matrix from file test08SG.dat

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       290.4862  Delta time =         0.0008 End CnvIdy
Taking dipole matrix from file test08PG.dat

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       290.4868  Delta time =         0.0006 End CnvIdy
Found     2 energies :
     1.00000    40.00000
List of matrix element types found   Number =    2
    1  Cont Sym SG     Targ Sym SG     Total Sym SG
    2  Cont Sym PG     Targ Sym SG     Total Sym PG
Keeping     2 energies :
     1.00000    40.00000
Time Now =       290.4868  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      3.1000 eV
Label -
Cross section by partial wave      F
Cross Sections for

     Sigma LENGTH   at all energies
      Eng
     4.1000  0.33957482E+00
    43.1000  0.25694037E+01

     Sigma MIXED    at all energies
      Eng
     4.1000  0.66411496E+00
    43.1000  0.24868710E+01

     Sigma VELOCITY at all energies
      Eng
     4.1000  0.13014449E+01
    43.1000  0.24082486E+01

     Beta LENGTH   at all energies
      Eng
     4.1000 -0.77227911E+00
    43.1000  0.69502758E+00

     Beta MIXED    at all energies
      Eng
     4.1000 -0.78038844E+00
    43.1000  0.70709510E+00

     Beta VELOCITY at all energies
      Eng
     4.1000 -0.78580255E+00
    43.1000  0.71883462E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi      4.1000     0.3396     0.6641     1.3014    -0.7723    -0.7804    -0.7858
EPhi     43.1000     2.5694     2.4869     2.4082     0.6950     0.7071     0.7188
Time Now =       290.4987  Delta time =         0.0119 End CrossSection

+ Command GetCro
+ 'test08PWSG.dat' 'test08PWPG.dat'
Taking dipole matrix from file test08PWSG.dat

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       290.4991  Delta time =         0.0004 End CnvIdy
Taking dipole matrix from file test08PWPG.dat

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       290.4996  Delta time =         0.0005 End CnvIdy
Found     2 energies :
     1.00000    40.00000
List of matrix element types found   Number =    2
    1  Cont Sym SG     Targ Sym SG     Total Sym SG
    2  Cont Sym PG     Targ Sym SG     Total Sym PG
Keeping     2 energies :
     1.00000    40.00000
Time Now =       290.4996  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      3.1000 eV
Label -
Cross section by partial wave      F
Cross Sections for

     Sigma LENGTH   at all energies
      Eng
     4.1000  0.13274874E+01
    43.1000  0.31760318E+01

     Sigma MIXED    at all energies
      Eng
     4.1000 -0.14735656E+00
    43.1000  0.51486341E+00

     Sigma VELOCITY at all energies
      Eng
     4.1000  0.13751497E+00
    43.1000  0.17006834E+01

     Beta LENGTH   at all energies
      Eng
     4.1000 -0.63331899E+00
    43.1000 -0.36500762E+00

     Beta MIXED    at all energies
      Eng
     4.1000  0.19999985E+01
    43.1000  0.20000005E+01

     Beta VELOCITY at all energies
      Eng
     4.1000  0.20000000E+01
    43.1000  0.20000000E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi      4.1000     1.3275    -0.1474     0.1375    -0.6333     2.0000     2.0000
EPhi     43.1000     3.1760     0.5149     1.7007    -0.3650     2.0000     2.0000
Time Now =       290.5115  Delta time =         0.0119 End CrossSection
Time Now =       290.5123  Delta time =         0.0008 Finalize